<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.3.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">27Jun22 (build Feb 11 2023 09:31:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-28T13:44:46.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
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                  <bond atomRefs2="a35 a60" order="S"/>
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                  <bond atomRefs2="a36 a67" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
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                  <bond atomRefs2="a37 a57" order="S"/>
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                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a38 a70" order="S"/>
                  <bond atomRefs2="a38 a63" order="S"/>
                  <bond atomRefs2="a38 a62" order="S"/>
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                  <bond atomRefs2="a39 a69" order="S"/>
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                  <bond atomRefs2="a40 a43" order="S"/>
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               </bondArray>
               <formula concise="HCu10Mg10Ni10O40Zn10">
                  <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:gga">
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               <parameter dictRef="v:lexch">
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               <parameter dictRef="v:libxc">
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
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                           z3="8.4396"
                           zFract="0.37981998"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
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                           z3="4.2198"
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                           yFract="0.5000"
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
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                           id="a25"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
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                           z3="8.4396"
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                           id="a29"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
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                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.22481"
                           xFract="0.50056991"
                           y3="4.21922"
                           yFract="0.49990758"
                           z3="9.41318"
                           zFract="0.42363546"/>
                     <atom elementType="Ni"
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                           x3="6.32924"
                           xFract="0.74990995"
                           y3="4.22288"
                           yFract="0.50034123"
                           z3="4.21301"
                           zFract="0.18960441"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00597"
                           xFract="0.00070735"
                           y3="2.11194"
                           yFract="0.25022986"
                           z3="4.22727"
                           zFract="0.19024617"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21972"
                           xFract="0.49996682"
                           y3="6.32995"
                           yFract="0.74999408"
                           z3="4.21725"
                           zFract="0.18979523"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32621"
                           xFract="0.74955095"
                           y3="-0.00146"
                           yFract="-0.00017299"
                           z3="8.43328"
                           zFract="0.37953555"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33089"
                           xFract="0.75010545"
                           y3="6.32615"
                           yFract="0.74954384"
                           z3="6.33667"
                           zFract="0.28517867"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21645"
                           xFract="0.49957938"
                           y3="0.00153"
                           yFract="0.00018128"
                           z3="6.34571"
                           zFract="0.28558551"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.38188"
                           xFract="0.75614692"
                           y3="4.22286"
                           yFract="0.50033886"
                           z3="8.43135"
                           zFract="0.37944869"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10712"
                           xFract="0.24965877"
                           y3="6.33754"
                           yFract="0.75089336"
                           z3="6.3285"
                           zFract="0.28481098"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.21157"
                           xFract="0.49900118"
                           y3="2.10826"
                           yFract="0.24979384"
                           z3="4.21655"
                           zFract="0.18976373"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33049"
                           xFract="0.75005806"
                           y3="2.11305"
                           yFract="0.25036137"
                           z3="6.33061"
                           zFract="0.28490594"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22512"
                           xFract="0.50060664"
                           y3="4.22119"
                           yFract="0.500141"
                           z3="6.2976"
                           zFract="0.28342034"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00453"
                           xFract="-0.00053673"
                           y3="4.22454"
                           yFract="0.50053791"
                           z3="6.33847"
                           zFract="0.28525968"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00265"
                           xFract="-0.00031398"
                           y3="6.32736"
                           yFract="0.7496872"
                           z3="8.4675"
                           zFract="0.38107561"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11417"
                           xFract="0.25049408"
                           y3="-0.00059"
                           yFract="-0.00006991"
                           z3="8.45693"
                           zFract="0.38059991"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11251"
                           xFract="0.25029739"
                           y3="0.00117"
                           yFract="0.00013863"
                           z3="4.22307"
                           zFract="0.19005716"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22113"
                           xFract="0.50013389"
                           y3="2.05957"
                           yFract="0.24402488"
                           z3="8.4560"
                           zFract="0.38055806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11306"
                           xFract="0.25036256"
                           y3="2.10616"
                           yFract="0.24954502"
                           z3="6.32725"
                           zFract="0.28475473"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22405"
                           xFract="0.50047986"
                           y3="6.38139"
                           yFract="0.75608886"
                           z3="8.45362"
                           zFract="0.38045095"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00009"
                           xFract="0.00001066"
                           y3="2.10857"
                           yFract="0.24983057"
                           z3="8.44819"
                           zFract="0.38020657"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.05396"
                           xFract="0.24336019"
                           y3="4.22077"
                           yFract="0.50009123"
                           z3="8.42804"
                           zFract="0.37929973"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32698"
                           xFract="0.74964218"
                           y3="-0.00227"
                           yFract="-0.00026896"
                           z3="4.22007"
                           zFract="0.18992214"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11018"
                           xFract="0.25002133"
                           y3="4.21669"
                           yFract="0.49960782"
                           z3="4.21715"
                           zFract="0.18979073"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00089"
                           xFract="-0.00010545"
                           y3="6.32771"
                           yFract="0.74972867"
                           z3="4.22719"
                           zFract="0.19024257"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.00571"
                           xFract="0.00067654"
                           y3="-0.00379"
                           yFract="-0.00044905"
                           z3="6.33599"
                           zFract="0.28514806"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01199"
                           xFract="-0.00142062"
                           y3="2.11002"
                           yFract="0.25000237"
                           z3="6.31115"
                           zFract="0.28403015"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1230"
                           xFract="0.25154028"
                           y3="-0.01107"
                           yFract="-0.00131161"
                           z3="6.3047"
                           zFract="0.28373987"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01109"
                           xFract="-0.00131398"
                           y3="0.01135"
                           yFract="0.00134479"
                           z3="4.22398"
                           zFract="0.19009811"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01313"
                           xFract="-0.00155569"
                           y3="-0.00013"
                           yFract="-0.0000154"
                           z3="8.4490"
                           zFract="0.38024302"/>
                     <atom elementType="O"
                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24958531"
                           y3="2.11213"
                           yFract="0.25025237"
                           z3="4.2223"
                           zFract="0.1900225"/>
                     <atom elementType="O"
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                           x3="2.11664"
                           xFract="0.25078673"
                           y3="2.11783"
                           yFract="0.25092773"
                           z3="8.4601"
                           zFract="0.38074257"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.23509"
                           xFract="0.50178791"
                           y3="2.12094"
                           yFract="0.25129621"
                           z3="6.29007"
                           zFract="0.28308146"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.31547"
                           xFract="0.74827844"
                           y3="-0.0011"
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                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a25 a58" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.23273"
                           xFract="0.50150829"
                           y3="4.21721"
                           yFract="0.49966943"
                           z3="9.49335"
                           zFract="0.42724347"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3313"
                           xFract="0.75015403"
                           y3="4.22612"
                           yFract="0.50072512"
                           z3="4.20314"
                           zFract="0.18916022"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.01418"
                           xFract="0.00168009"
                           y3="2.11653"
                           yFract="0.2507737"
                           z3="4.23948"
                           zFract="0.19079568"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21924"
                           xFract="0.49990995"
                           y3="6.33016"
                           yFract="0.75001896"
                           z3="4.21239"
                           zFract="0.18957651"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32316"
                           xFract="0.74918957"
                           y3="-0.00358"
                           yFract="-0.00042417"
                           z3="8.42265"
                           zFract="0.37905716"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.33103"
                           xFract="0.75012204"
                           y3="6.31931"
                           yFract="0.74873341"
                           z3="6.34819"
                           zFract="0.28569712"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21148"
                           xFract="0.49899052"
                           y3="0.00457"
                           yFract="0.00054147"
                           z3="6.36994"
                           zFract="0.28667597"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.47082"
                           xFract="0.76668483"
                           y3="4.22745"
                           yFract="0.5008827"
                           z3="8.41386"
                           zFract="0.37866157"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1032"
                           xFract="0.24919431"
                           y3="6.34883"
                           yFract="0.75223104"
                           z3="6.32723"
                           zFract="0.28475383"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19836"
                           xFract="0.49743602"
                           y3="2.10471"
                           yFract="0.24937322"
                           z3="4.20986"
                           zFract="0.18946265"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33001"
                           xFract="0.75000118"
                           y3="2.11892"
                           yFract="0.25105687"
                           z3="6.33114"
                           zFract="0.28492979"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23317"
                           xFract="0.50156043"
                           y3="4.22288"
                           yFract="0.50034123"
                           z3="6.24985"
                           zFract="0.28127138"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01495"
                           xFract="-0.00177133"
                           y3="4.23192"
                           yFract="0.50141232"
                           z3="6.35112"
                           zFract="0.28582898"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00726"
                           xFract="-0.00086019"
                           y3="6.32538"
                           yFract="0.74945261"
                           z3="8.51593"
                           zFract="0.38325518"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11897"
                           xFract="0.2510628"
                           y3="-0.00185"
                           yFract="-0.00021919"
                           z3="8.48753"
                           zFract="0.38197705"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11662"
                           xFract="0.25078436"
                           y3="0.00248"
                           yFract="0.00029384"
                           z3="4.22753"
                           zFract="0.19025788"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22288"
                           xFract="0.50034123"
                           y3="1.97834"
                           yFract="0.23440047"
                           z3="8.48269"
                           zFract="0.38175923"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11948"
                           xFract="0.25112322"
                           y3="2.10115"
                           yFract="0.24895142"
                           z3="6.32485"
                           zFract="0.28464671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23039"
                           xFract="0.50123104"
                           y3="6.46317"
                           yFract="0.76577844"
                           z3="8.47672"
                           zFract="0.38149055"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00038"
                           xFract="0.00004502"
                           y3="2.10383"
                           yFract="0.24926896"
                           z3="8.46255"
                           zFract="0.38085284"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96533"
                           xFract="0.232859"
                           y3="4.22236"
                           yFract="0.50027962"
                           z3="8.4068"
                           zFract="0.37834383"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32172"
                           xFract="0.74901896"
                           y3="-0.00531"
                           yFract="-0.00062915"
                           z3="4.22187"
                           zFract="0.19000315"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10921"
                           xFract="0.2499064"
                           y3="4.21123"
                           yFract="0.4989609"
                           z3="4.2141"
                           zFract="0.18965347"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00268"
                           xFract="-0.00031754"
                           y3="6.32293"
                           yFract="0.74916232"
                           z3="4.23806"
                           zFract="0.19073177"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01537"
                           xFract="0.00182109"
                           y3="-0.01023"
                           yFract="-0.00121209"
                           z3="6.34784"
                           zFract="0.28568137"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03135"
                           xFract="-0.00371445"
                           y3="2.11011"
                           yFract="0.25001303"
                           z3="6.28236"
                           zFract="0.28273447"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14512"
                           xFract="0.25416114"
                           y3="-0.02932"
                           yFract="-0.00347393"
                           z3="6.26175"
                           zFract="0.28180693"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.03243"
                           xFract="-0.00384242"
                           y3="0.03046"
                           yFract="0.003609"
                           z3="4.23165"
                           zFract="0.19044329"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.03642"
                           xFract="-0.00431517"
                           y3="-0.00118"
                           yFract="-0.00013981"
                           z3="8.46544"
                           zFract="0.3809829"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24889692"
                           y3="2.11559"
                           yFract="0.25066232"
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                           zFract="0.19020657"/>
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                           xFract="0.25208649"
                           y3="2.12929"
                           yFract="0.25228555"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50466588"
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                           yFract="0.25342299"
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                           zFract="0.28020882"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.7494372"
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                           yFract="0.25217062"
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                           xFract="0.74874763"
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                           yFract="0.24949763"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00032109"
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                           yFract="0.74999171"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.18968"
                           xFract="0.25944076"
                           y3="4.26387"
                           yFract="0.50519787"
                           z3="6.34638"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00445024"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50149289"
                           y3="4.21725"
                           yFract="0.49967417"
                           z3="9.4920"
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                           yFract="0.50071801"
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                           y3="2.11645"
                           yFract="0.25076422"
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                           y3="6.33016"
                           yFract="0.75001896"
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                           xFract="0.7491955"
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                           y3="6.31943"
                           yFract="0.74874763"
                           z3="6.3480"
                           zFract="0.28568857"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4990"
                           y3="0.00452"
                           yFract="0.00053555"
                           z3="6.36953"
                           zFract="0.28665752"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.22738"
                           yFract="0.50087441"
                           z3="8.41416"
                           zFract="0.37867507"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.34864"
                           yFract="0.75220853"
                           z3="6.32726"
                           zFract="0.28475518"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.10477"
                           yFract="0.24938033"
                           z3="4.20997"
                           zFract="0.1894676"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75000237"
                           y3="2.11883"
                           yFract="0.25104621"
                           z3="6.33113"
                           zFract="0.28492934"/>
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                           xFract="0.50154384"
                           y3="4.22285"
                           yFract="0.50033768"
                           z3="6.25065"
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                           yFract="0.5000"
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                           yFract="0.5013981"
                           z3="6.35091"
                           zFract="0.28581953"/>
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                           xFract="-0.00085071"
                           y3="6.32541"
                           yFract="0.74945616"
                           z3="8.51512"
                           zFract="0.38321872"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="-0.00021682"
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                           zFract="0.3819541"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.00245"
                           yFract="0.00029028"
                           z3="4.22746"
                           zFract="0.19025473"/>
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                           xFract="0.50033768"
                           y3="1.97971"
                           yFract="0.2345628"
                           z3="8.48224"
                           zFract="0.38173897"/>
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                           x3="2.11937"
                           xFract="0.25111019"
                           y3="2.10123"
                           yFract="0.2489609"
                           z3="6.32489"
                           zFract="0.28464851"/>
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                           xFract="0.50121801"
                           y3="6.46179"
                           yFract="0.76561493"
                           z3="8.47633"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00004502"
                           y3="2.10391"
                           yFract="0.24927844"
                           z3="8.46231"
                           zFract="0.38084203"/>
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                           xFract="0.23303555"
                           y3="4.22233"
                           yFract="0.50027607"
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                           zFract="0.37836004"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="4.23693"
                           xFract="0.50200592"
                           y3="4.2163"
                           yFract="0.49956161"
                           z3="9.50846"
                           zFract="0.42792349"/>
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                           x3="6.33795"
                           xFract="0.75094194"
                           y3="4.22103"
                           yFract="0.50012204"
                           z3="4.20199"
                           zFract="0.18910846"/>
                     <atom elementType="Ni"
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                           x3="0.00937"
                           xFract="0.00111019"
                           y3="2.11872"
                           yFract="0.25103318"
                           z3="4.23734"
                           zFract="0.19069937"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21876"
                           xFract="0.49985308"
                           y3="6.33072"
                           yFract="0.75008531"
                           z3="4.20763"
                           zFract="0.18936229"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33642"
                           xFract="0.75076066"
                           y3="-0.00231"
                           yFract="-0.0002737"
                           z3="8.42232"
                           zFract="0.3790423"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32428"
                           xFract="0.74932227"
                           y3="6.31644"
                           yFract="0.74839336"
                           z3="6.34895"
                           zFract="0.28573132"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21362"
                           xFract="0.49924408"
                           y3="0.00837"
                           yFract="0.00099171"
                           z3="6.36203"
                           zFract="0.28631998"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.47524"
                           xFract="0.76720853"
                           y3="4.22769"
                           yFract="0.50091114"
                           z3="8.39857"
                           zFract="0.37797345"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.10742"
                           xFract="0.24969431"
                           y3="6.34617"
                           yFract="0.75191588"
                           z3="6.32958"
                           zFract="0.28485959"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19855"
                           xFract="0.49745853"
                           y3="2.10133"
                           yFract="0.24897275"
                           z3="4.20065"
                           zFract="0.18904815"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32302"
                           xFract="0.74917299"
                           y3="2.12255"
                           yFract="0.25148697"
                           z3="6.32667"
                           zFract="0.28472862"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23121"
                           xFract="0.5013282"
                           y3="4.22118"
                           yFract="0.50013981"
                           z3="6.25366"
                           zFract="0.28144284"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0223"
                           xFract="-0.00264218"
                           y3="4.23338"
                           yFract="0.50158531"
                           z3="6.34388"
                           zFract="0.28550315"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00862"
                           xFract="-0.00102133"
                           y3="6.33533"
                           yFract="0.75063152"
                           z3="8.5384"
                           zFract="0.38426643"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11102"
                           xFract="0.25012085"
                           y3="-0.00304"
                           yFract="-0.00036019"
                           z3="8.50326"
                           zFract="0.38268497"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11722"
                           xFract="0.25085545"
                           y3="0.00051"
                           yFract="0.00006043"
                           z3="4.22255"
                           zFract="0.19003375"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22241"
                           xFract="0.50028555"
                           y3="1.97228"
                           yFract="0.23368246"
                           z3="8.49067"
                           zFract="0.38211836"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12757"
                           xFract="0.25208175"
                           y3="2.10466"
                           yFract="0.2493673"
                           z3="6.33015"
                           zFract="0.28488524"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22966"
                           xFract="0.50114455"
                           y3="6.46099"
                           yFract="0.76552014"
                           z3="8.48461"
                           zFract="0.38184563"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00166"
                           xFract="0.00019668"
                           y3="2.08968"
                           yFract="0.24759242"
                           z3="8.46696"
                           zFract="0.38105131"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96387"
                           xFract="0.23268602"
                           y3="4.22395"
                           yFract="0.50046801"
                           z3="8.39378"
                           zFract="0.37775788"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32007"
                           xFract="0.74882346"
                           y3="-0.00229"
                           yFract="-0.00027133"
                           z3="4.22822"
                           zFract="0.19028893"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10542"
                           xFract="0.24945735"
                           y3="4.20991"
                           yFract="0.4988045"
                           z3="4.21917"
                           zFract="0.18988164"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00049526"
                           y3="6.31969"
                           yFract="0.74877844"
                           z3="4.22934"
                           zFract="0.19033933"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01877"
                           xFract="0.00222393"
                           y3="-0.01157"
                           yFract="-0.00137085"
                           z3="6.35581"
                           zFract="0.28604005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03531"
                           xFract="-0.00418365"
                           y3="2.11288"
                           yFract="0.25034123"
                           z3="6.28531"
                           zFract="0.28286724"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.15213"
                           xFract="0.25499171"
                           y3="-0.03405"
                           yFract="-0.00403436"
                           z3="6.24637"
                           zFract="0.28111476"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0057737"
                           y3="0.03613"
                           yFract="0.00428081"
                           z3="4.23688"
                           zFract="0.19067867"/>
                     <atom elementType="O"
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                           xFract="-0.00571327"
                           y3="-0.00508"
                           yFract="-0.0006019"
                           z3="8.47172"
                           zFract="0.38126553"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09898"
                           xFract="0.24869431"
                           y3="2.11781"
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                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
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                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a23 a71" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a48" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.24548"
                           xFract="0.50301896"
                           y3="4.21362"
                           yFract="0.49924408"
                           z3="9.55961"
                           zFract="0.43022547"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34853"
                           xFract="0.7521955"
                           y3="4.21209"
                           yFract="0.4990628"
                           z3="4.1987"
                           zFract="0.1889604"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00029"
                           xFract="0.00003436"
                           y3="2.12123"
                           yFract="0.25133057"
                           z3="4.23318"
                           zFract="0.19051215"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21867"
                           xFract="0.49984242"
                           y3="6.3306"
                           yFract="0.75007109"
                           z3="4.19478"
                           zFract="0.18878398"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.35937"
                           xFract="0.75347986"
                           y3="0.00027"
                           yFract="0.00003199"
                           z3="8.42345"
                           zFract="0.37909316"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31129"
                           xFract="0.74778318"
                           y3="6.31251"
                           yFract="0.74792773"
                           z3="6.34943"
                           zFract="0.28575293"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21768"
                           xFract="0.49972512"
                           y3="0.01565"
                           yFract="0.00185427"
                           z3="6.34741"
                           zFract="0.28566202"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.47978"
                           xFract="0.76774645"
                           y3="4.22726"
                           yFract="0.50086019"
                           z3="8.36947"
                           zFract="0.37666382"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11573"
                           xFract="0.25067891"
                           y3="6.34301"
                           yFract="0.75154147"
                           z3="6.33372"
                           zFract="0.2850459"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19881"
                           xFract="0.49748934"
                           y3="2.09549"
                           yFract="0.24828081"
                           z3="4.18198"
                           zFract="0.18820792"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30989"
                           xFract="0.7476173"
                           y3="2.12855"
                           yFract="0.25219787"
                           z3="6.31845"
                           zFract="0.28435869"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22713"
                           xFract="0.50084479"
                           y3="4.21745"
                           yFract="0.49969787"
                           z3="6.25879"
                           zFract="0.28167372"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03691"
                           xFract="-0.00437322"
                           y3="4.23592"
                           yFract="0.50188626"
                           z3="6.32998"
                           zFract="0.28487759"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01131"
                           xFract="-0.00134005"
                           y3="6.3535"
                           yFract="0.75278436"
                           z3="8.58405"
                           zFract="0.38632088"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.09628"
                           xFract="0.24837441"
                           y3="-0.00533"
                           yFract="-0.00063152"
                           z3="8.53511"
                           zFract="0.38411836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11704"
                           xFract="0.25083412"
                           y3="-0.00315"
                           yFract="-0.00037322"
                           z3="4.21164"
                           zFract="0.18954275"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22176"
                           xFract="0.50020853"
                           y3="1.96325"
                           yFract="0.23261256"
                           z3="8.5077"
                           zFract="0.38288479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14326"
                           xFract="0.25394076"
                           y3="2.1103"
                           yFract="0.25003555"
                           z3="6.34112"
                           zFract="0.28537894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22866"
                           xFract="0.50102607"
                           y3="6.45425"
                           yFract="0.76472156"
                           z3="8.5013"
                           zFract="0.38259676"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00445"
                           xFract="0.00052725"
                           y3="2.06457"
                           yFract="0.2446173"
                           z3="8.47614"
                           zFract="0.38146445"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96062"
                           xFract="0.23230095"
                           y3="4.22671"
                           yFract="0.50079502"
                           z3="8.36895"
                           zFract="0.37664041"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31827"
                           xFract="0.74861019"
                           y3="0.00326"
                           yFract="0.00038626"
                           z3="4.24136"
                           zFract="0.19088029"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09818"
                           xFract="0.24859953"
                           y3="4.20661"
                           yFract="0.49841351"
                           z3="4.22861"
                           zFract="0.19030648"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.00775"
                           xFract="-0.00091825"
                           y3="6.31475"
                           yFract="0.74819313"
                           z3="4.21211"
                           zFract="0.18956391"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02663"
                           xFract="0.00315521"
                           y3="-0.01449"
                           yFract="-0.00171682"
                           z3="6.36964"
                           zFract="0.28666247"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.04304"
                           xFract="-0.00509953"
                           y3="2.11995"
                           yFract="0.25117891"
                           z3="6.29378"
                           zFract="0.28324842"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.16453"
                           xFract="0.2564609"
                           y3="-0.04309"
                           yFract="-0.00510545"
                           z3="6.21566"
                           zFract="0.27973267"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0825"
                           xFract="-0.00977488"
                           y3="0.04581"
                           yFract="0.00542773"
                           z3="4.24795"
                           zFract="0.19117687"/>
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                           id="a48"
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                           xFract="-0.00841943"
                           y3="-0.01437"
                           yFract="-0.00170261"
                           z3="8.48514"
                           zFract="0.38186949"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25137322"
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                           yFract="0.2500"
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                           zFract="0.27925158"/>
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                           xFract="0.75032109"
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                           xFract="0.74884123"
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                           xFract="0.00019787"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           x3="2.22585"
                           xFract="0.2637263"
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                           yFract="0.50851422"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.31264"
                           yFract="0.74794313"
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                           yFract="0.50083531"
                           z3="8.36817"
                           zFract="0.37660531"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.34314"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.1100"
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                           y3="4.21718"
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                           y3="1.96373"
                           yFract="0.23266943"
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                           xFract="0.25403199"
                           y3="2.11041"
                           yFract="0.25004858"
                           z3="6.34182"
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                           xFract="0.5010237"
                           y3="6.45299"
                           yFract="0.76457227"
                           z3="8.50227"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           y3="2.06372"
                           yFract="0.24451659"
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                           yFract="0.5008045"
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                     <bond atomRefs2="a37 a52" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.25559"
                           xFract="0.50421682"
                           y3="4.21013"
                           yFract="0.49883057"
                           z3="9.60005"
                           zFract="0.43204545"/>
                     <atom elementType="Ni"
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                           x3="6.34136"
                           xFract="0.75134597"
                           y3="4.21142"
                           yFract="0.49898341"
                           z3="4.19115"
                           zFract="0.18862061"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00548"
                           xFract="-0.00064929"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="4.22945"
                           zFract="0.19034428"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22377"
                           xFract="0.50044668"
                           y3="6.32368"
                           yFract="0.74925118"
                           z3="4.16322"
                           zFract="0.18736364"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.35625"
                           xFract="0.75311019"
                           y3="0.00296"
                           yFract="0.00035071"
                           z3="8.43703"
                           zFract="0.37970432"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30319"
                           xFract="0.74682346"
                           y3="6.32155"
                           yFract="0.74899882"
                           z3="6.3414"
                           zFract="0.28539154"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.22013"
                           xFract="0.5000154"
                           y3="0.01877"
                           yFract="0.00222393"
                           z3="6.33786"
                           zFract="0.28523222"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.44936"
                           xFract="0.76414218"
                           y3="4.22071"
                           yFract="0.50008412"
                           z3="8.35681"
                           zFract="0.37609406"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12314"
                           xFract="0.25155687"
                           y3="6.35251"
                           yFract="0.75266706"
                           z3="6.33364"
                           zFract="0.2850423"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20045"
                           xFract="0.49768365"
                           y3="2.09615"
                           yFract="0.248359"
                           z3="4.16609"
                           zFract="0.1874928"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30407"
                           xFract="0.74692773"
                           y3="2.12486"
                           yFract="0.25176066"
                           z3="6.31573"
                           zFract="0.28423627"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22121"
                           xFract="0.50014336"
                           y3="4.21249"
                           yFract="0.49911019"
                           z3="6.25374"
                           zFract="0.28144644"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04771"
                           xFract="-0.00565284"
                           y3="4.23493"
                           yFract="0.50176896"
                           z3="6.31906"
                           zFract="0.28438614"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01306"
                           xFract="-0.00154739"
                           y3="6.35815"
                           yFract="0.75333531"
                           z3="8.62241"
                           zFract="0.38804725"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.09021"
                           xFract="0.24765521"
                           y3="-0.00652"
                           yFract="-0.00077251"
                           z3="8.56186"
                           zFract="0.38532223"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10807"
                           xFract="0.24977133"
                           y3="-0.00502"
                           yFract="-0.00059479"
                           z3="4.19515"
                           zFract="0.18880063"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22277"
                           xFract="0.5003282"
                           y3="1.98596"
                           yFract="0.23530332"
                           z3="8.52518"
                           zFract="0.38367147"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15285"
                           xFract="0.25507701"
                           y3="2.10707"
                           yFract="0.24965284"
                           z3="6.35372"
                           zFract="0.28594599"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22997"
                           xFract="0.50118128"
                           y3="6.42199"
                           yFract="0.76089929"
                           z3="8.51799"
                           zFract="0.38334788"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00825"
                           xFract="0.00097749"
                           y3="2.0640"
                           yFract="0.24454976"
                           z3="8.48458"
                           zFract="0.38184428"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96846"
                           xFract="0.23322986"
                           y3="4.22631"
                           yFract="0.50074763"
                           z3="8.35772"
                           zFract="0.37613501"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3253"
                           xFract="0.74944313"
                           y3="0.00562"
                           yFract="0.00066588"
                           z3="4.25523"
                           zFract="0.1915045"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09352"
                           xFract="0.24804739"
                           y3="4.20057"
                           yFract="0.49769787"
                           z3="4.23312"
                           zFract="0.19050945"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="-0.01414"
                           xFract="-0.00167536"
                           y3="6.32044"
                           yFract="0.7488673"
                           z3="4.19787"
                           zFract="0.18892304"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03898"
                           xFract="0.00461848"
                           y3="-0.01761"
                           yFract="-0.00208649"
                           z3="6.36752"
                           zFract="0.28656706"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.04585"
                           xFract="-0.00543246"
                           y3="2.13594"
                           yFract="0.25307346"
                           z3="6.32225"
                           zFract="0.2845297"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.16132"
                           xFract="0.25608057"
                           y3="-0.04572"
                           yFract="-0.00541706"
                           z3="6.19449"
                           zFract="0.27877993"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.11613"
                           xFract="-0.01375948"
                           y3="0.0403"
                           yFract="0.00477488"
                           z3="4.26032"
                           zFract="0.19173357"/>
                     <atom elementType="O"
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                           xFract="-0.00981991"
                           y3="-0.03196"
                           yFract="-0.00378673"
                           z3="8.49983"
                           zFract="0.3825306"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24833412"
                           y3="2.1191"
                           yFract="0.2510782"
                           z3="4.22871"
                           zFract="0.19031098"/>
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                           xFract="0.2514372"
                           y3="2.10147"
                           yFract="0.24898934"
                           z3="8.55952"
                           zFract="0.38521692"/>
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                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25807"
                           xFract="0.50451066"
                           y3="4.20969"
                           yFract="0.49877844"
                           z3="9.5958"
                           zFract="0.43185419"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33943"
                           xFract="0.7511173"
                           y3="4.21309"
                           yFract="0.49918128"
                           z3="4.18922"
                           zFract="0.18853375"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00372"
                           xFract="-0.00044076"
                           y3="2.11192"
                           yFract="0.25022749"
                           z3="4.2335"
                           zFract="0.19052655"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22354"
                           xFract="0.50041943"
                           y3="6.32559"
                           yFract="0.74947749"
                           z3="4.16079"
                           zFract="0.18725428"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34696"
                           xFract="0.75200948"
                           y3="0.00153"
                           yFract="0.00018128"
                           z3="8.43922"
                           zFract="0.37980288"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30491"
                           xFract="0.74702725"
                           y3="6.32493"
                           yFract="0.74939929"
                           z3="6.34008"
                           zFract="0.28533213"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21844"
                           xFract="0.49981517"
                           y3="0.01614"
                           yFract="0.00191232"
                           z3="6.33875"
                           zFract="0.28527228"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.45983"
                           xFract="0.7653827"
                           y3="4.21927"
                           yFract="0.49991351"
                           z3="8.36743"
                           zFract="0.37657201"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12397"
                           xFract="0.25165521"
                           y3="6.35819"
                           yFract="0.75334005"
                           z3="6.33132"
                           zFract="0.28493789"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.20018"
                           xFract="0.49765166"
                           y3="2.09602"
                           yFract="0.2483436"
                           z3="4.16927"
                           zFract="0.18763591"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30639"
                           xFract="0.74720261"
                           y3="2.1216"
                           yFract="0.25137441"
                           z3="6.31838"
                           zFract="0.28435554"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22116"
                           xFract="0.50013744"
                           y3="4.21417"
                           yFract="0.49930924"
                           z3="6.24392"
                           zFract="0.2810045"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04796"
                           xFract="-0.00568246"
                           y3="4.23525"
                           yFract="0.50180687"
                           z3="6.32045"
                           zFract="0.28444869"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01391"
                           xFract="-0.0016481"
                           y3="6.35212"
                           yFract="0.75262085"
                           z3="8.62712"
                           zFract="0.38825923"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.09432"
                           xFract="0.24814218"
                           y3="-0.00609"
                           yFract="-0.00072156"
                           z3="8.56599"
                           zFract="0.3855081"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10735"
                           xFract="0.24968602"
                           y3="-0.00508"
                           yFract="-0.0006019"
                           z3="4.19255"
                           zFract="0.18868362"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22375"
                           xFract="0.50044431"
                           y3="1.98663"
                           yFract="0.2353827"
                           z3="8.52847"
                           zFract="0.38381953"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1509"
                           xFract="0.25484597"
                           y3="2.10232"
                           yFract="0.24909005"
                           z3="6.35585"
                           zFract="0.28604185"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23159"
                           xFract="0.50137322"
                           y3="6.42324"
                           yFract="0.76104739"
                           z3="8.52129"
                           zFract="0.3834964"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00792"
                           xFract="0.00093839"
                           y3="2.07282"
                           yFract="0.24559479"
                           z3="8.48764"
                           zFract="0.381982"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96421"
                           xFract="0.2327263"
                           y3="4.22602"
                           yFract="0.50071327"
                           z3="8.36128"
                           zFract="0.37629523"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32178"
                           xFract="0.74902607"
                           y3="0.00442"
                           yFract="0.0005237"
                           z3="4.25482"
                           zFract="0.19148605"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09279"
                           xFract="0.2479609"
                           y3="4.19954"
                           yFract="0.49757583"
                           z3="4.23132"
                           zFract="0.19042844"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01504"
                           xFract="-0.00178199"
                           y3="6.32239"
                           yFract="0.74909834"
                           z3="4.20216"
                           zFract="0.18911611"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04194"
                           xFract="0.00496919"
                           y3="-0.01867"
                           yFract="-0.00221209"
                           z3="6.36821"
                           zFract="0.28659811"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.04518"
                           xFract="-0.00535308"
                           y3="2.1413"
                           yFract="0.25370853"
                           z3="6.32792"
                           zFract="0.28478488"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.15636"
                           xFract="0.25549289"
                           y3="-0.04417"
                           yFract="-0.00523341"
                           z3="6.19052"
                           zFract="0.27860126"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11607"
                           xFract="-0.01375237"
                           y3="0.03434"
                           yFract="0.00406872"
                           z3="4.26177"
                           zFract="0.19179883"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0840"
                           xFract="-0.00995261"
                           y3="-0.03557"
                           yFract="-0.00421445"
                           z3="8.50108"
                           zFract="0.38258686"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24829384"
                           y3="2.11397"
                           yFract="0.25047038"
                           z3="4.22989"
                           zFract="0.19036409"/>
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                           xFract="0.25168483"
                           y3="2.09496"
                           yFract="0.24821801"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50459953"
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                           yFract="0.25327607"
                           z3="6.21675"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.24729028"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.263859"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.17">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.5045782"
                           y3="4.20923"
                           yFract="0.49872393"
                           z3="9.59992"
                           zFract="0.4320396"/>
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                           y3="4.21351"
                           yFract="0.49923104"
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                           zFract="0.18851305"/>
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                           xFract="-0.00037678"
                           y3="2.11204"
                           yFract="0.25024171"
                           z3="4.23483"
                           zFract="0.19058641"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22344"
                           xFract="0.50040758"
                           y3="6.32622"
                           yFract="0.74955213"
                           z3="4.16036"
                           zFract="0.18723492"/>
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                           xFract="0.7517109"
                           y3="0.00104"
                           yFract="0.00012322"
                           z3="8.43974"
                           zFract="0.37982628"/>
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                           xFract="0.74709834"
                           y3="6.32581"
                           yFract="0.74950355"
                           z3="6.33984"
                           zFract="0.28532133"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21791"
                           xFract="0.49975237"
                           y3="0.01535"
                           yFract="0.00181872"
                           z3="6.3390"
                           zFract="0.28528353"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.76575355"
                           y3="4.21892"
                           yFract="0.49987204"
                           z3="8.37072"
                           zFract="0.37672007"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12416"
                           xFract="0.25167773"
                           y3="6.35975"
                           yFract="0.75352488"
                           z3="6.33066"
                           zFract="0.28490819"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.20009"
                           xFract="0.497641"
                           y3="2.09594"
                           yFract="0.24833412"
                           z3="4.17042"
                           zFract="0.18768767"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.30707"
                           xFract="0.74728318"
                           y3="2.12069"
                           yFract="0.25126659"
                           z3="6.31929"
                           zFract="0.28439649"/>
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                           xFract="0.50014218"
                           y3="4.21475"
                           yFract="0.49937796"
                           z3="6.24104"
                           zFract="0.28087489"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00568246"
                           y3="4.23539"
                           yFract="0.50182346"
                           z3="6.32097"
                           zFract="0.2844721"/>
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                           xFract="-0.00167773"
                           y3="6.3504"
                           yFract="0.75241706"
                           z3="8.6283"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24829265"
                           y3="-0.00596"
                           yFract="-0.00070616"
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                           zFract="0.38556031"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10721"
                           xFract="0.24966943"
                           y3="-0.00507"
                           yFract="-0.00060071"
                           z3="4.19181"
                           zFract="0.18865032"/>
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                           x3="4.22406"
                           xFract="0.50048104"
                           y3="1.98669"
                           yFract="0.23538981"
                           z3="8.52937"
                           zFract="0.38386004"/>
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                           id="a29"
                           x3="2.15025"
                           xFract="0.25476896"
                           y3="2.10089"
                           yFract="0.24892062"
                           z3="6.35647"
                           zFract="0.28606976"/>
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                           x3="4.23206"
                           xFract="0.50142891"
                           y3="6.42372"
                           yFract="0.76110427"
                           z3="8.5223"
                           zFract="0.38354185"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00091825"
                           y3="2.07534"
                           yFract="0.24589336"
                           z3="8.48857"
                           zFract="0.38202385"/>
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                           x3="1.9630"
                           xFract="0.23258294"
                           y3="4.22599"
                           yFract="0.50070972"
                           z3="8.36249"
                           zFract="0.37634968"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74890877"
                           y3="0.00408"
                           yFract="0.00048341"
                           z3="4.25455"
                           zFract="0.1914739"/>
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                           xFract="0.24793365"
                           y3="4.19926"
                           yFract="0.49754265"
                           z3="4.23076"
                           zFract="0.19040324"/>
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                           xFract="0.5000"
                           y3="0.0000"
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.26376"
                           xFract="0.50518483"
                           y3="4.20514"
                           yFract="0.49823934"
                           z3="9.63703"
                           zFract="0.43370972"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33494"
                           xFract="0.75058531"
                           y3="4.2173"
                           yFract="0.49968009"
                           z3="4.18462"
                           zFract="0.18832673"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00176"
                           xFract="0.00020853"
                           y3="2.11315"
                           yFract="0.25037322"
                           z3="4.24683"
                           zFract="0.19112646"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22257"
                           xFract="0.5003045"
                           y3="6.33192"
                           yFract="0.75022749"
                           z3="4.15647"
                           zFract="0.18705986"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32177"
                           xFract="0.74902488"
                           y3="-0.00331"
                           yFract="-0.00039218"
                           z3="8.44447"
                           zFract="0.38003915"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31084"
                           xFract="0.74772986"
                           y3="6.33369"
                           yFract="0.7504372"
                           z3="6.3376"
                           zFract="0.28522052"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21313"
                           xFract="0.49918602"
                           y3="0.00825"
                           yFract="0.00097749"
                           z3="6.34122"
                           zFract="0.28538344"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.4911"
                           xFract="0.76908768"
                           y3="4.21577"
                           yFract="0.49949882"
                           z3="8.40024"
                           zFract="0.3780486"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12595"
                           xFract="0.25188981"
                           y3="6.37384"
                           yFract="0.75519431"
                           z3="6.32476"
                           zFract="0.28464266"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19931"
                           xFract="0.49754858"
                           y3="2.09529"
                           yFract="0.24825711"
                           z3="4.18074"
                           zFract="0.18815212"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31324"
                           xFract="0.74801422"
                           y3="2.11255"
                           yFract="0.25030213"
                           z3="6.32749"
                           zFract="0.28476553"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22157"
                           xFract="0.50018602"
                           y3="4.21998"
                           yFract="0.49999763"
                           z3="6.21512"
                           zFract="0.27970837"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04795"
                           xFract="-0.00568128"
                           y3="4.23664"
                           yFract="0.50197156"
                           z3="6.32565"
                           zFract="0.28468272"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01643"
                           xFract="-0.00194668"
                           y3="6.33493"
                           yFract="0.75058412"
                           z3="8.63894"
                           zFract="0.38879118"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10696"
                           xFract="0.24963981"
                           y3="-0.00483"
                           yFract="-0.00057227"
                           z3="8.57755"
                           zFract="0.38602835"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10597"
                           xFract="0.24952251"
                           y3="-0.00497"
                           yFract="-0.00058886"
                           z3="4.18509"
                           zFract="0.18834788"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2269"
                           xFract="0.50081754"
                           y3="1.9873"
                           yFract="0.23546209"
                           z3="8.53742"
                           zFract="0.38422232"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14433"
                           xFract="0.25406754"
                           y3="2.08793"
                           yFract="0.24738507"
                           z3="6.36201"
                           zFract="0.28631908"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23634"
                           xFract="0.50193602"
                           y3="6.42802"
                           yFract="0.76161374"
                           z3="8.53131"
                           zFract="0.38394734"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00621"
                           xFract="0.00073578"
                           y3="2.0980"
                           yFract="0.2485782"
                           z3="8.49697"
                           zFract="0.38240189"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.95206"
                           xFract="0.23128673"
                           y3="4.22573"
                           yFract="0.50067891"
                           z3="8.3734"
                           zFract="0.37684068"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31189"
                           xFract="0.74785427"
                           y3="0.00104"
                           yFract="0.00012322"
                           z3="4.25206"
                           zFract="0.19136184"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09052"
                           xFract="0.24769194"
                           y3="4.19671"
                           yFract="0.49724052"
                           z3="4.22569"
                           zFract="0.19017507"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01734"
                           xFract="-0.0020545"
                           y3="6.32791"
                           yFract="0.74975237"
                           z3="4.21544"
                           zFract="0.18971377"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04932"
                           xFract="0.0058436"
                           y3="-0.02177"
                           yFract="-0.00257938"
                           z3="6.37258"
                           zFract="0.28679478"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.04197"
                           xFract="-0.00497275"
                           y3="2.15719"
                           yFract="0.25559123"
                           z3="6.34381"
                           zFract="0.2855"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.14134"
                           xFract="0.25371327"
                           y3="-0.03905"
                           yFract="-0.00462678"
                           z3="6.17922"
                           zFract="0.27809271"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01354028"
                           y3="0.01659"
                           yFract="0.00196564"
                           z3="4.26524"
                           zFract="0.191955"/>
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                           xFract="-0.01043957"
                           y3="-0.04529"
                           yFract="-0.00536611"
                           z3="8.50321"
                           zFract="0.38268272"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24810545"
                           y3="2.09785"
                           yFract="0.24856043"
                           z3="4.23358"
                           zFract="0.19053015"/>
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                           xFract="0.25247156"
                           y3="2.07586"
                           yFract="0.24595498"
                           z3="8.56313"
                           zFract="0.38537939"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.25096"
                           xFract="0.50366825"
                           y3="2.14147"
                           yFract="0.25372867"
                           z3="6.22562"
                           zFract="0.28018092"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.7460782"
                           y3="-0.00447"
                           yFract="-0.00052962"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.00075592"
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.26228"
                           xFract="0.50500948"
                           y3="4.2064"
                           yFract="0.49838863"
                           z3="9.62711"
                           zFract="0.43326328"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33671"
                           xFract="0.75079502"
                           y3="4.21557"
                           yFract="0.49947512"
                           z3="4.18649"
                           zFract="0.18841089"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00005"
                           xFract="-0.00000592"
                           y3="2.11285"
                           yFract="0.25033768"
                           z3="4.2433"
                           zFract="0.1909676"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22299"
                           xFract="0.50035427"
                           y3="6.33003"
                           yFract="0.75000355"
                           z3="4.15816"
                           zFract="0.18713591"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33087"
                           xFract="0.75010308"
                           y3="-0.00205"
                           yFract="-0.00024289"
                           z3="8.44278"
                           zFract="0.3799631"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30914"
                           xFract="0.74752844"
                           y3="6.33055"
                           yFract="0.75006517"
                           z3="6.33881"
                           zFract="0.28527498"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21472"
                           xFract="0.49937441"
                           y3="0.01078"
                           yFract="0.00127725"
                           z3="6.33995"
                           zFract="0.28532628"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.4801"
                           xFract="0.76778436"
                           y3="4.21707"
                           yFract="0.49965284"
                           z3="8.39042"
                           zFract="0.37760666"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12537"
                           xFract="0.25182109"
                           y3="6.36862"
                           yFract="0.75457583"
                           z3="6.32704"
                           zFract="0.28474527"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19961"
                           xFract="0.49758412"
                           y3="2.09537"
                           yFract="0.24826659"
                           z3="4.17776"
                           zFract="0.188018"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31079"
                           xFract="0.74772393"
                           y3="2.11564"
                           yFract="0.25066825"
                           z3="6.32529"
                           zFract="0.28466652"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22141"
                           xFract="0.50016706"
                           y3="4.21842"
                           yFract="0.4998128"
                           z3="6.22437"
                           zFract="0.28012466"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0479"
                           xFract="-0.00567536"
                           y3="4.2364"
                           yFract="0.50194313"
                           z3="6.32427"
                           zFract="0.28462061"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0157"
                           xFract="-0.00186019"
                           y3="6.34096"
                           yFract="0.75129858"
                           z3="8.63552"
                           zFract="0.38863726"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10305"
                           xFract="0.24917654"
                           y3="-0.00527"
                           yFract="-0.00062441"
                           z3="8.5746"
                           zFract="0.38589559"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10644"
                           xFract="0.2495782"
                           y3="-0.0049"
                           yFract="-0.00058057"
                           z3="4.18689"
                           zFract="0.18842889"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2261"
                           xFract="0.50072275"
                           y3="1.98731"
                           yFract="0.23546327"
                           z3="8.53476"
                           zFract="0.38410261"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14631"
                           xFract="0.25430213"
                           y3="2.09215"
                           yFract="0.24788507"
                           z3="6.36056"
                           zFract="0.28625383"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23488"
                           xFract="0.50176303"
                           y3="6.42588"
                           yFract="0.76136019"
                           z3="8.5288"
                           zFract="0.38383438"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00646"
                           xFract="0.0007654"
                           y3="2.08959"
                           yFract="0.24758175"
                           z3="8.49457"
                           zFract="0.38229388"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.95643"
                           xFract="0.2318045"
                           y3="4.22616"
                           yFract="0.50072986"
                           z3="8.37009"
                           zFract="0.37669172"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31568"
                           xFract="0.74830332"
                           y3="0.00233"
                           yFract="0.00027607"
                           z3="4.25258"
                           zFract="0.19138524"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09101"
                           xFract="0.24775"
                           y3="4.19746"
                           yFract="0.49732938"
                           z3="4.22751"
                           zFract="0.19025698"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01665"
                           xFract="-0.00197275"
                           y3="6.32625"
                           yFract="0.74955569"
                           z3="4.21097"
                           zFract="0.1895126"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04666"
                           xFract="0.00552844"
                           y3="-0.0209"
                           yFract="-0.0024763"
                           z3="6.37247"
                           zFract="0.28678983"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.04241"
                           xFract="-0.00502488"
                           y3="2.1531"
                           yFract="0.25510664"
                           z3="6.33961"
                           zFract="0.28531098"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14568"
                           xFract="0.25422749"
                           y3="-0.04048"
                           yFract="-0.00479621"
                           z3="6.18225"
                           zFract="0.27822907"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.11531"
                           xFract="-0.01366232"
                           y3="0.02194"
                           yFract="0.00259953"
                           z3="4.2642"
                           zFract="0.19190819"/>
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                           id="a48"
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                           xFract="-0.01038981"
                           y3="-0.04244"
                           yFract="-0.00502844"
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                           zFract="0.38263996"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50510545"
                           y3="4.20597"
                           yFract="0.49833768"
                           z3="9.6355"
                           zFract="0.43364086"/>
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                           xFract="0.75093602"
                           y3="4.21427"
                           yFract="0.49932109"
                           z3="4.18784"
                           zFract="0.18847165"/>
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                           x3="-0.0004"
                           xFract="-0.00004739"
                           y3="2.11307"
                           yFract="0.25036374"
                           z3="4.24504"
                           zFract="0.1910459"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22337"
                           xFract="0.50039929"
                           y3="6.33023"
                           yFract="0.75002725"
                           z3="4.15925"
                           zFract="0.18718497"/>
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                           xFract="0.75057583"
                           y3="-0.00275"
                           yFract="-0.00032583"
                           z3="8.44256"
                           zFract="0.3799532"/>
                     <atom elementType="Ni"
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                           x3="6.30952"
                           xFract="0.74757346"
                           y3="6.32924"
                           yFract="0.74990995"
                           z3="6.34015"
                           zFract="0.28533528"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21456"
                           xFract="0.49935545"
                           y3="0.01108"
                           yFract="0.0013128"
                           z3="6.33843"
                           zFract="0.28525788"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.47603"
                           xFract="0.76730213"
                           y3="4.21775"
                           yFract="0.49973341"
                           z3="8.39129"
                           zFract="0.37764581"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12547"
                           xFract="0.25183294"
                           y3="6.36742"
                           yFract="0.75443365"
                           z3="6.32781"
                           zFract="0.28477993"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19972"
                           xFract="0.49759716"
                           y3="2.09492"
                           yFract="0.24821327"
                           z3="4.17944"
                           zFract="0.18809361"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30978"
                           xFract="0.74760427"
                           y3="2.11657"
                           yFract="0.25077844"
                           z3="6.32711"
                           zFract="0.28474842"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22133"
                           xFract="0.50015758"
                           y3="4.2191"
                           yFract="0.49989336"
                           z3="6.22549"
                           zFract="0.28017507"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
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                           xFract="-0.00565521"
                           y3="4.23697"
                           yFract="0.50201066"
                           z3="6.32493"
                           zFract="0.28465032"/>
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                           id="a23"
                           x3="-0.01583"
                           xFract="-0.00187559"
                           y3="6.34314"
                           yFract="0.75155687"
                           z3="8.63621"
                           zFract="0.38866832"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2491718"
                           y3="-0.00545"
                           yFract="-0.00064573"
                           z3="8.57645"
                           zFract="0.38597885"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.10658"
                           xFract="0.24959479"
                           y3="-0.00457"
                           yFract="-0.00054147"
                           z3="4.1854"
                           zFract="0.18836184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2266"
                           xFract="0.50078199"
                           y3="1.98797"
                           yFract="0.23554147"
                           z3="8.53504"
                           zFract="0.38411521"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14619"
                           xFract="0.25428791"
                           y3="2.09149"
                           yFract="0.24780687"
                           z3="6.36188"
                           zFract="0.28631323"/>
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                           id="a30"
                           x3="4.23488"
                           xFract="0.50176303"
                           y3="6.42385"
                           yFract="0.76111967"
                           z3="8.53053"
                           zFract="0.38391224"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.00563"
                           xFract="0.00066706"
                           y3="2.08767"
                           yFract="0.24735427"
                           z3="8.49601"
                           zFract="0.38235869"/>
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                           x3="1.95831"
                           xFract="0.23202725"
                           y3="4.22718"
                           yFract="0.50085071"
                           z3="8.37135"
                           zFract="0.37674842"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74856517"
                           y3="0.00307"
                           yFract="0.00036374"
                           z3="4.25157"
                           zFract="0.19133978"/>
                     <atom elementType="Zn"
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                           xFract="0.24767654"
                           y3="4.1971"
                           yFract="0.49728673"
                           z3="4.22778"
                           zFract="0.19026913"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00197986"
                           y3="6.32638"
                           yFract="0.74957109"
                           z3="4.20984"
                           zFract="0.18946175"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00539336"
                           y3="-0.02116"
                           yFract="-0.00250711"
                           z3="6.37619"
                           zFract="0.28695725"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="-0.00482938"
                           y3="2.15552"
                           yFract="0.25539336"
                           z3="6.34169"
                           zFract="0.28540459"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14482"
                           xFract="0.25412559"
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                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
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                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.26384"
                           xFract="0.50519431"
                           y3="4.20557"
                           yFract="0.49829028"
                           z3="9.6432"
                           zFract="0.4339874"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33898"
                           xFract="0.75106398"
                           y3="4.21308"
                           yFract="0.49918009"
                           z3="4.18908"
                           zFract="0.18852745"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00073"
                           xFract="-0.00008649"
                           y3="2.11328"
                           yFract="0.25038863"
                           z3="4.24664"
                           zFract="0.19111791"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22372"
                           xFract="0.50044076"
                           y3="6.33041"
                           yFract="0.75004858"
                           z3="4.16024"
                           zFract="0.18722952"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33852"
                           xFract="0.75100948"
                           y3="-0.00339"
                           yFract="-0.00040166"
                           z3="8.44236"
                           zFract="0.37994419"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30988"
                           xFract="0.74761611"
                           y3="6.32804"
                           yFract="0.74976777"
                           z3="6.34137"
                           zFract="0.28539019"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21442"
                           xFract="0.49933886"
                           y3="0.01135"
                           yFract="0.00134479"
                           z3="6.33704"
                           zFract="0.28519532"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.47229"
                           xFract="0.766859"
                           y3="4.21837"
                           yFract="0.49980687"
                           z3="8.3921"
                           zFract="0.37768227"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12556"
                           xFract="0.2518436"
                           y3="6.36632"
                           yFract="0.75430332"
                           z3="6.32852"
                           zFract="0.28481188"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19982"
                           xFract="0.497609"
                           y3="2.0945"
                           yFract="0.24816351"
                           z3="4.18098"
                           zFract="0.18816292"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30885"
                           xFract="0.74749408"
                           y3="2.11742"
                           yFract="0.25087915"
                           z3="6.32879"
                           zFract="0.28482403"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22125"
                           xFract="0.5001481"
                           y3="4.21973"
                           yFract="0.49996801"
                           z3="6.22653"
                           zFract="0.28022187"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04757"
                           xFract="-0.00563626"
                           y3="4.2375"
                           yFract="0.50207346"
                           z3="6.32555"
                           zFract="0.28467822"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01595"
                           xFract="-0.00188981"
                           y3="6.34514"
                           yFract="0.75179384"
                           z3="8.63683"
                           zFract="0.38869622"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10297"
                           xFract="0.24916706"
                           y3="-0.00562"
                           yFract="-0.00066588"
                           z3="8.57814"
                           zFract="0.38605491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1067"
                           xFract="0.249609"
                           y3="-0.00428"
                           yFract="-0.00050711"
                           z3="4.18403"
                           zFract="0.18830018"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22706"
                           xFract="0.50083649"
                           y3="1.98858"
                           yFract="0.23561374"
                           z3="8.5353"
                           zFract="0.38412691"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14608"
                           xFract="0.25427488"
                           y3="2.09088"
                           yFract="0.2477346"
                           z3="6.3631"
                           zFract="0.28636814"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23488"
                           xFract="0.50176303"
                           y3="6.42199"
                           yFract="0.76089929"
                           z3="8.53213"
                           zFract="0.38398425"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00487"
                           xFract="0.00057701"
                           y3="2.0859"
                           yFract="0.24714455"
                           z3="8.49734"
                           zFract="0.38241854"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96004"
                           xFract="0.23223223"
                           y3="4.22812"
                           yFract="0.50096209"
                           z3="8.37251"
                           zFract="0.37680063"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31993"
                           xFract="0.74880687"
                           y3="0.00374"
                           yFract="0.00044313"
                           z3="4.25064"
                           zFract="0.19129793"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08983"
                           xFract="0.24761019"
                           y3="4.19676"
                           yFract="0.49724645"
                           z3="4.22802"
                           zFract="0.19027993"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01676"
                           xFract="-0.00198578"
                           y3="6.32649"
                           yFract="0.74958412"
                           z3="4.2088"
                           zFract="0.18941494"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04446"
                           xFract="0.00526777"
                           y3="-0.0214"
                           yFract="-0.00253555"
                           z3="6.37961"
                           zFract="0.28711116"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03925"
                           xFract="-0.00465047"
                           y3="2.15775"
                           yFract="0.25565758"
                           z3="6.34361"
                           zFract="0.285491"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14403"
                           xFract="0.25403199"
                           y3="-0.03963"
                           yFract="-0.0046955"
                           z3="6.17964"
                           zFract="0.27811161"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11806"
                           xFract="-0.01398815"
                           y3="0.02125"
                           yFract="0.00251777"
                           z3="4.26439"
                           zFract="0.19191674"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.01096801"
                           y3="-0.04328"
                           yFract="-0.00512796"
                           z3="8.50055"
                           zFract="0.38256301"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24787322"
                           y3="2.09916"
                           yFract="0.24871564"
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                           xFract="0.25229976"
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                           yFract="0.24622156"
                           z3="8.56307"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50374645"
                           y3="2.1367"
                           yFract="0.25316351"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5000"
                           y3="0.0000"
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                           xFract="0.51085545"
                           y3="-0.03763"
                           yFract="-0.00445853"
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                           zFract="0.37889649"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75074645"
                           y3="2.15784"
                           yFract="0.25566825"
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                           xFract="0.74819076"
                           y3="2.08517"
                           yFract="0.24705806"
                           z3="8.47265"
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                           xFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.00005095"
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                           yFract="0.74506161"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.21438"
                           xFract="0.2623673"
                           y3="4.31048"
                           yFract="0.51072038"
                           z3="6.36534"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.25">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.74972867"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.01142"
                           yFract="0.00135308"
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                           z3="8.39245"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.36605"
                           yFract="0.75427133"
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                           y3="2.09437"
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                           y3="6.3300"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.1100"
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                           y3="1.98871"
                           yFract="0.23562915"
                           z3="8.53539"
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                           xFract="0.25426896"
                           y3="2.09071"
                           yFract="0.24771445"
                           z3="6.36351"
                           zFract="0.28638659"/>
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                           xFract="0.50176066"
                           y3="6.42159"
                           yFract="0.7608519"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.08543"
                           yFract="0.24708886"
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.26634"
                           xFract="0.50549052"
                           y3="4.20605"
                           yFract="0.49834716"
                           z3="9.64653"
                           zFract="0.43413726"/>
                     <atom elementType="Ni"
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                           x3="6.34194"
                           xFract="0.75141469"
                           y3="4.21019"
                           yFract="0.49883768"
                           z3="4.19241"
                           zFract="0.18867732"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00151"
                           xFract="-0.00017891"
                           y3="2.11364"
                           yFract="0.25043128"
                           z3="4.25129"
                           zFract="0.19132718"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22442"
                           xFract="0.5005237"
                           y3="6.33095"
                           yFract="0.75011256"
                           z3="4.16262"
                           zFract="0.18733663"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34748"
                           xFract="0.75207109"
                           y3="-0.00516"
                           yFract="-0.00061137"
                           z3="8.4416"
                           zFract="0.37990999"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31077"
                           xFract="0.74772156"
                           y3="6.32471"
                           yFract="0.74937322"
                           z3="6.34522"
                           zFract="0.28556346"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21418"
                           xFract="0.49931043"
                           y3="0.01206"
                           yFract="0.00142891"
                           z3="6.33333"
                           zFract="0.28502835"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.46383"
                           xFract="0.76585664"
                           y3="4.22072"
                           yFract="0.50008531"
                           z3="8.39565"
                           zFract="0.37784203"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12564"
                           xFract="0.25185308"
                           y3="6.36358"
                           yFract="0.75397867"
                           z3="6.33097"
                           zFract="0.28492214"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19989"
                           xFract="0.4976173"
                           y3="2.0932"
                           yFract="0.24800948"
                           z3="4.18504"
                           zFract="0.18834563"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30635"
                           xFract="0.74719787"
                           y3="2.11993"
                           yFract="0.25117654"
                           z3="6.33421"
                           zFract="0.28506796"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22096"
                           xFract="0.50011374"
                           y3="4.22151"
                           yFract="0.50017891"
                           z3="6.23007"
                           zFract="0.28038119"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04666"
                           xFract="-0.00552844"
                           y3="4.23911"
                           yFract="0.50226422"
                           z3="6.3282"
                           zFract="0.28479748"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01603"
                           xFract="-0.00189929"
                           y3="6.35097"
                           yFract="0.7524846"
                           z3="8.63898"
                           zFract="0.38879298"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10313"
                           xFract="0.24918602"
                           y3="-0.00605"
                           yFract="-0.00071682"
                           z3="8.58331"
                           zFract="0.38628758"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10667"
                           xFract="0.24960545"
                           y3="-0.00342"
                           yFract="-0.00040521"
                           z3="4.18034"
                           zFract="0.18813411"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22821"
                           xFract="0.50097275"
                           y3="1.98986"
                           yFract="0.2357654"
                           z3="8.53624"
                           zFract="0.38416922"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14566"
                           xFract="0.25422512"
                           y3="2.08916"
                           yFract="0.24753081"
                           z3="6.36715"
                           zFract="0.28655041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23468"
                           xFract="0.50173934"
                           y3="6.41797"
                           yFract="0.76042299"
                           z3="8.53695"
                           zFract="0.38420117"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00286"
                           xFract="0.00033886"
                           y3="2.08122"
                           yFract="0.24659005"
                           z3="8.50185"
                           zFract="0.38262151"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96493"
                           xFract="0.23281161"
                           y3="4.23098"
                           yFract="0.50130095"
                           z3="8.37701"
                           zFract="0.37700315"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3247"
                           xFract="0.74937204"
                           y3="0.00587"
                           yFract="0.0006955"
                           z3="4.24805"
                           zFract="0.19118137"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08805"
                           xFract="0.24739929"
                           y3="4.1956"
                           yFract="0.497109"
                           z3="4.22892"
                           zFract="0.19032043"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01687"
                           xFract="-0.00199882"
                           y3="6.32682"
                           yFract="0.74962322"
                           z3="4.20658"
                           zFract="0.18931503"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04129"
                           xFract="0.00489218"
                           y3="-0.02226"
                           yFract="-0.00263744"
                           z3="6.38891"
                           zFract="0.2875297"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03499"
                           xFract="-0.00414573"
                           y3="2.16451"
                           yFract="0.25645853"
                           z3="6.34952"
                           zFract="0.28575698"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.14161"
                           xFract="0.25374526"
                           y3="-0.03904"
                           yFract="-0.00462559"
                           z3="6.17589"
                           zFract="0.27794284"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.1213"
                           xFract="-0.01437204"
                           y3="0.0205"
                           yFract="0.00242891"
                           z3="4.26525"
                           zFract="0.19195545"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0988"
                           xFract="-0.01170616"
                           y3="-0.0441"
                           yFract="-0.00522512"
                           z3="8.4988"
                           zFract="0.38248425"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.08899"
                           xFract="0.24751066"
                           y3="2.0953"
                           yFract="0.24825829"
                           z3="4.23513"
                           zFract="0.19059991"/>
                     <atom elementType="O"
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                           x3="2.13002"
                           xFract="0.25237204"
                           y3="2.07352"
                           yFract="0.24567773"
                           z3="8.5640"
                           zFract="0.38541854"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.25003"
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                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.26616"
                           xFract="0.50546919"
                           y3="4.20596"
                           yFract="0.49833649"
                           z3="9.64736"
                           zFract="0.43417462"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34149"
                           xFract="0.75136137"
                           y3="4.21078"
                           yFract="0.49890758"
                           z3="4.19193"
                           zFract="0.18865572"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00131"
                           xFract="-0.00015521"
                           y3="2.11353"
                           yFract="0.25041825"
                           z3="4.25098"
                           zFract="0.19131323"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22423"
                           xFract="0.50050118"
                           y3="6.33094"
                           yFract="0.75011137"
                           z3="4.16216"
                           zFract="0.18731593"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34558"
                           xFract="0.75184597"
                           y3="-0.00497"
                           yFract="-0.00058886"
                           z3="8.44164"
                           zFract="0.37991179"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31066"
                           xFract="0.74770853"
                           y3="6.32522"
                           yFract="0.74943365"
                           z3="6.34492"
                           zFract="0.28554995"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2142"
                           xFract="0.4993128"
                           y3="0.01188"
                           yFract="0.00140758"
                           z3="6.33386"
                           zFract="0.28505221"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.46585"
                           xFract="0.76609597"
                           y3="4.22067"
                           yFract="0.50007938"
                           z3="8.39623"
                           zFract="0.37786814"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12561"
                           xFract="0.25184953"
                           y3="6.36421"
                           yFract="0.75405332"
                           z3="6.33085"
                           zFract="0.28491674"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19978"
                           xFract="0.49760427"
                           y3="2.0933"
                           yFract="0.24802133"
                           z3="4.18457"
                           zFract="0.18832448"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30675"
                           xFract="0.74724526"
                           y3="2.11959"
                           yFract="0.25113626"
                           z3="6.33399"
                           zFract="0.28505806"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22097"
                           xFract="0.50011493"
                           y3="4.22135"
                           yFract="0.50015995"
                           z3="6.22968"
                           zFract="0.28036364"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04654"
                           xFract="-0.00551422"
                           y3="4.23899"
                           yFract="0.50225"
                           z3="6.32837"
                           zFract="0.28480513"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0159"
                           xFract="-0.00188389"
                           y3="6.35021"
                           yFract="0.75239455"
                           z3="8.63906"
                           zFract="0.38879658"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10336"
                           xFract="0.24921327"
                           y3="-0.00597"
                           yFract="-0.00070735"
                           z3="8.58301"
                           zFract="0.38627408"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10649"
                           xFract="0.24958412"
                           y3="-0.00351"
                           yFract="-0.00041588"
                           z3="4.18081"
                           zFract="0.18815527"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22803"
                           xFract="0.50095142"
                           y3="1.98951"
                           yFract="0.23572393"
                           z3="8.53635"
                           zFract="0.38417417"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14561"
                           xFract="0.25421919"
                           y3="2.08919"
                           yFract="0.24753436"
                           z3="6.36704"
                           zFract="0.28654545"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23466"
                           xFract="0.50173697"
                           y3="6.41898"
                           yFract="0.76054265"
                           z3="8.53675"
                           zFract="0.38419217"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00315"
                           xFract="0.00037322"
                           y3="2.08213"
                           yFract="0.24669787"
                           z3="8.50181"
                           zFract="0.38261971"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96429"
                           xFract="0.23273578"
                           y3="4.23075"
                           yFract="0.5012737"
                           z3="8.37724"
                           zFract="0.3770135"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32367"
                           xFract="0.74925"
                           y3="0.0057"
                           yFract="0.00067536"
                           z3="4.24834"
                           zFract="0.19119442"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08816"
                           xFract="0.24741232"
                           y3="4.19561"
                           yFract="0.49711019"
                           z3="4.22886"
                           zFract="0.19031773"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01685"
                           xFract="-0.00199645"
                           y3="6.32683"
                           yFract="0.74962441"
                           z3="4.20726"
                           zFract="0.18934563"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04166"
                           xFract="0.00493602"
                           y3="-0.02225"
                           yFract="-0.00263626"
                           z3="6.38772"
                           zFract="0.28747615"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03544"
                           xFract="-0.00419905"
                           y3="2.16421"
                           yFract="0.25642299"
                           z3="6.34918"
                           zFract="0.28574167"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14164"
                           xFract="0.25374882"
                           y3="-0.03928"
                           yFract="-0.00465403"
                           z3="6.1761"
                           zFract="0.2779523"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.12072"
                           xFract="-0.01430332"
                           y3="0.02052"
                           yFract="0.00243128"
                           z3="4.26547"
                           zFract="0.19196535"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.09795"
                           xFract="-0.01160545"
                           y3="-0.04396"
                           yFract="-0.00520853"
                           z3="8.49927"
                           zFract="0.3825054"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2475391"
                           y3="2.09573"
                           yFract="0.24830924"
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                           zFract="0.19059856"/>
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                           xFract="0.25236611"
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                           yFract="0.24569194"
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                           zFract="0.38541764"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50359479"
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                           yFract="0.25285664"
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                           zFract="0.2805261"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50554384"
                           y3="4.20589"
                           yFract="0.4983282"
                           z3="9.65138"
                           zFract="0.43435554"/>
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                           x3="6.34152"
                           xFract="0.75136493"
                           y3="4.2112"
                           yFract="0.49895735"
                           z3="4.19203"
                           zFract="0.18866022"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00108"
                           xFract="-0.00012796"
                           y3="2.11337"
                           yFract="0.25039929"
                           z3="4.25218"
                           zFract="0.19136724"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22399"
                           xFract="0.50047275"
                           y3="6.33116"
                           yFract="0.75013744"
                           z3="4.16186"
                           zFract="0.18730243"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34403"
                           xFract="0.75166232"
                           y3="-0.0052"
                           yFract="-0.00061611"
                           z3="8.44141"
                           zFract="0.37990144"/>
                     <atom elementType="Ni"
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                           x3="6.31074"
                           xFract="0.74771801"
                           y3="6.32522"
                           yFract="0.74943365"
                           z3="6.3458"
                           zFract="0.28558956"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21416"
                           xFract="0.49930806"
                           y3="0.01167"
                           yFract="0.0013827"
                           z3="6.33376"
                           zFract="0.2850477"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.4680"
                           xFract="0.76635071"
                           y3="4.22159"
                           yFract="0.50018839"
                           z3="8.3996"
                           zFract="0.3780198"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12557"
                           xFract="0.25184479"
                           y3="6.36482"
                           yFract="0.75412559"
                           z3="6.33162"
                           zFract="0.2849514"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19946"
                           xFract="0.49756635"
                           y3="2.09298"
                           yFract="0.24798341"
                           z3="4.18502"
                           zFract="0.18834473"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3068"
                           xFract="0.74725118"
                           y3="2.11975"
                           yFract="0.25115521"
                           z3="6.33582"
                           zFract="0.28514041"/>
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                           id="a20"
                           x3="4.22086"
                           xFract="0.5001019"
                           y3="4.22172"
                           yFract="0.50020379"
                           z3="6.23014"
                           zFract="0.28038434"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.04578"
                           xFract="-0.00542417"
                           y3="4.23937"
                           yFract="0.50229502"
                           z3="6.33011"
                           zFract="0.28488344"/>
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                           id="a23"
                           x3="-0.01557"
                           xFract="-0.00184479"
                           y3="6.35061"
                           yFract="0.75244194"
                           z3="8.64028"
                           zFract="0.38885149"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10414"
                           xFract="0.24930569"
                           y3="-0.00591"
                           yFract="-0.00070024"
                           z3="8.58449"
                           zFract="0.38634068"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.10594"
                           xFract="0.24951896"
                           y3="-0.00339"
                           yFract="-0.00040166"
                           z3="4.18055"
                           zFract="0.18814356"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22804"
                           xFract="0.50095261"
                           y3="1.98906"
                           yFract="0.23567062"
                           z3="8.53712"
                           zFract="0.38420882"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14527"
                           xFract="0.25417891"
                           y3="2.08848"
                           yFract="0.24745024"
                           z3="6.36855"
                           zFract="0.28661341"/>
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                           id="a30"
                           x3="4.23451"
                           xFract="0.50171919"
                           y3="6.42012"
                           yFract="0.76067773"
                           z3="8.53835"
                           zFract="0.38426418"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00308"
                           xFract="0.00036493"
                           y3="2.08268"
                           yFract="0.24676303"
                           z3="8.50376"
                           zFract="0.38270747"/>
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                           id="a33"
                           x3="1.96464"
                           xFract="0.23277725"
                           y3="4.23139"
                           yFract="0.50134953"
                           z3="8.37998"
                           zFract="0.37713681"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32278"
                           xFract="0.74914455"
                           y3="0.00619"
                           yFract="0.00073341"
                           z3="4.24804"
                           zFract="0.19118092"/>
                     <atom elementType="Zn"
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                           x3="2.08768"
                           xFract="0.24735545"
                           y3="4.19509"
                           yFract="0.49704858"
                           z3="4.22907"
                           zFract="0.19032718"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00199408"
                           y3="6.32701"
                           yFract="0.74964573"
                           z3="4.20829"
                           zFract="0.18939199"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.04132"
                           xFract="0.00489573"
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                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a34 a46" order="S"/>
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                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
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                     <bond atomRefs2="a35 a54" order="S"/>
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                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27054"
                           xFract="0.50598815"
                           y3="4.20549"
                           yFract="0.49828081"
                           z3="9.67548"
                           zFract="0.43544014"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3417"
                           xFract="0.75138626"
                           y3="4.21376"
                           yFract="0.49926066"
                           z3="4.19263"
                           zFract="0.18868722"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00029"
                           xFract="0.00003436"
                           y3="2.11241"
                           yFract="0.25028555"
                           z3="4.25937"
                           zFract="0.19169082"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22251"
                           xFract="0.50029739"
                           y3="6.33246"
                           yFract="0.75029147"
                           z3="4.16009"
                           zFract="0.18722277"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33471"
                           xFract="0.75055806"
                           y3="-0.00659"
                           yFract="-0.00078081"
                           z3="8.44003"
                           zFract="0.37983933"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31125"
                           xFract="0.74777844"
                           y3="6.32521"
                           yFract="0.74943246"
                           z3="6.35108"
                           zFract="0.28582718"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21394"
                           xFract="0.49928199"
                           y3="0.01042"
                           yFract="0.0012346"
                           z3="6.33314"
                           zFract="0.2850198"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.48092"
                           xFract="0.76788152"
                           y3="4.22714"
                           yFract="0.50084597"
                           z3="8.41983"
                           zFract="0.37893024"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12531"
                           xFract="0.25181398"
                           y3="6.36849"
                           yFract="0.75456043"
                           z3="6.33624"
                           zFract="0.28515932"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19758"
                           xFract="0.4973436"
                           y3="2.09109"
                           yFract="0.24775948"
                           z3="4.18775"
                           zFract="0.1884676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30712"
                           xFract="0.7472891"
                           y3="2.12071"
                           yFract="0.25126896"
                           z3="6.34682"
                           zFract="0.28563546"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22019"
                           xFract="0.50002251"
                           y3="4.2239"
                           yFract="0.50046209"
                           z3="6.23294"
                           zFract="0.28051035"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0412"
                           xFract="-0.00488152"
                           y3="4.24165"
                           yFract="0.50256517"
                           z3="6.34058"
                           zFract="0.28535464"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01357"
                           xFract="-0.00160782"
                           y3="6.35303"
                           yFract="0.75272867"
                           z3="8.6476"
                           zFract="0.38918092"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10877"
                           xFract="0.24985427"
                           y3="-0.00558"
                           yFract="-0.00066114"
                           z3="8.59338"
                           zFract="0.38674077"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10266"
                           xFract="0.24913033"
                           y3="-0.00267"
                           yFract="-0.00031635"
                           z3="4.17894"
                           zFract="0.18807111"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22809"
                           xFract="0.50095853"
                           y3="1.98634"
                           yFract="0.23534834"
                           z3="8.54173"
                           zFract="0.38441629"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1432"
                           xFract="0.25393365"
                           y3="2.08422"
                           yFract="0.2469455"
                           z3="6.37767"
                           zFract="0.28702385"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23364"
                           xFract="0.50161611"
                           y3="6.42702"
                           yFract="0.76149526"
                           z3="8.5480"
                           zFract="0.38469847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00267"
                           xFract="0.00031635"
                           y3="2.0860"
                           yFract="0.2471564"
                           z3="8.51548"
                           zFract="0.38323492"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96671"
                           xFract="0.23302251"
                           y3="4.2352"
                           yFract="0.50180095"
                           z3="8.39645"
                           zFract="0.37787804"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31747"
                           xFract="0.7485154"
                           y3="0.00908"
                           yFract="0.00107583"
                           z3="4.24623"
                           zFract="0.19109946"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08481"
                           xFract="0.2470154"
                           y3="4.19198"
                           yFract="0.49668009"
                           z3="4.23037"
                           zFract="0.19038569"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01673"
                           xFract="-0.00198223"
                           y3="6.32808"
                           yFract="0.74977251"
                           z3="4.21446"
                           zFract="0.18966967"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03926"
                           xFract="0.00465166"
                           y3="-0.02476"
                           yFract="-0.00293365"
                           z3="6.39274"
                           zFract="0.28770207"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03122"
                           xFract="-0.00369905"
                           y3="2.17981"
                           yFract="0.25827133"
                           z3="6.36128"
                           zFract="0.28628623"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13453"
                           xFract="0.2529064"
                           y3="-0.04254"
                           yFract="-0.00504028"
                           z3="6.16846"
                           zFract="0.27760846"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
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                           xFract="-0.01411374"
                           y3="0.01853"
                           yFract="0.0021955"
                           z3="4.27291"
                           zFract="0.19230018"/>
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                           xFract="-0.01187204"
                           y3="-0.04375"
                           yFract="-0.00518365"
                           z3="8.50346"
                           zFract="0.38269397"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24697986"
                           y3="2.09246"
                           yFract="0.2479218"
                           z3="4.23932"
                           zFract="0.19078848"/>
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                           xFract="0.25248578"
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                           yFract="0.24423223"
                           z3="8.56665"
                           zFract="0.3855378"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50375829"
                           y3="2.14032"
                           yFract="0.25359242"
                           z3="6.24077"
                           zFract="0.28086274"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74635427"
                           y3="-0.00671"
                           yFract="-0.00079502"
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                           zFract="0.28824707"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51274408"
                           y3="0.00466"
                           yFract="0.00055213"
                           z3="4.23413"
                           zFract="0.19055491"/>
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                           xFract="0.51104621"
                           y3="-0.04114"
                           yFract="-0.00487441"
                           z3="8.40914"
                           zFract="0.37844914"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.34312"
                           xFract="0.7515545"
                           y3="2.16231"
                           yFract="0.25619787"
                           z3="4.2315"
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                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27309"
                           xFract="0.50629028"
                           y3="4.20522"
                           yFract="0.49824882"
                           z3="9.69186"
                           zFract="0.43617732"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34182"
                           xFract="0.75140047"
                           y3="4.21549"
                           yFract="0.49946564"
                           z3="4.19303"
                           zFract="0.18870522"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00122"
                           xFract="0.00014455"
                           y3="2.11175"
                           yFract="0.25020735"
                           z3="4.26426"
                           zFract="0.19191089"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22152"
                           xFract="0.50018009"
                           y3="6.33334"
                           yFract="0.75039573"
                           z3="4.15889"
                           zFract="0.18716877"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32838"
                           xFract="0.74980806"
                           y3="-0.00753"
                           yFract="-0.00089218"
                           z3="8.43909"
                           zFract="0.37979703"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3116"
                           xFract="0.74781991"
                           y3="6.3252"
                           yFract="0.74943128"
                           z3="6.35466"
                           zFract="0.2859883"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21379"
                           xFract="0.49926422"
                           y3="0.00957"
                           yFract="0.00113389"
                           z3="6.33271"
                           zFract="0.28500045"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.48971"
                           xFract="0.76892299"
                           y3="4.23091"
                           yFract="0.50129265"
                           z3="8.43357"
                           zFract="0.3795486"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12514"
                           xFract="0.25179384"
                           y3="6.37098"
                           yFract="0.75485545"
                           z3="6.33938"
                           zFract="0.28530063"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1963"
                           xFract="0.49719194"
                           y3="2.0898"
                           yFract="0.24760664"
                           z3="4.18961"
                           zFract="0.18855131"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30733"
                           xFract="0.74731398"
                           y3="2.12135"
                           yFract="0.25134479"
                           z3="6.3543"
                           zFract="0.2859721"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21974"
                           xFract="0.49996919"
                           y3="4.22538"
                           yFract="0.50063744"
                           z3="6.23483"
                           zFract="0.28059541"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03809"
                           xFract="-0.00451303"
                           y3="4.2432"
                           yFract="0.50274882"
                           z3="6.34769"
                           zFract="0.28567462"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01221"
                           xFract="-0.00144668"
                           y3="6.35467"
                           yFract="0.75292299"
                           z3="8.65257"
                           zFract="0.38940459"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11191"
                           xFract="0.2502263"
                           y3="-0.00535"
                           yFract="-0.00063389"
                           z3="8.59943"
                           zFract="0.38701305"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10042"
                           xFract="0.24886493"
                           y3="-0.00218"
                           yFract="-0.00025829"
                           z3="4.17784"
                           zFract="0.1880216"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22812"
                           xFract="0.50096209"
                           y3="1.98449"
                           yFract="0.23512915"
                           z3="8.54487"
                           zFract="0.38455761"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1418"
                           xFract="0.25376777"
                           y3="2.08133"
                           yFract="0.24660308"
                           z3="6.38386"
                           zFract="0.28730243"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23304"
                           xFract="0.50154502"
                           y3="6.43171"
                           yFract="0.76205095"
                           z3="8.55456"
                           zFract="0.3849937"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00239"
                           xFract="0.00028318"
                           y3="2.08825"
                           yFract="0.24742299"
                           z3="8.52344"
                           zFract="0.38359316"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96812"
                           xFract="0.23318957"
                           y3="4.23779"
                           yFract="0.50210782"
                           z3="8.40764"
                           zFract="0.37838164"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31385"
                           xFract="0.74808649"
                           y3="0.01105"
                           yFract="0.00130924"
                           z3="4.2450"
                           zFract="0.1910441"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08286"
                           xFract="0.24678436"
                           y3="4.18986"
                           yFract="0.49642891"
                           z3="4.23125"
                           zFract="0.19042529"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01667"
                           xFract="-0.00197512"
                           y3="6.32881"
                           yFract="0.749859"
                           z3="4.21865"
                           zFract="0.18985824"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03786"
                           xFract="0.00448578"
                           y3="-0.02623"
                           yFract="-0.00310782"
                           z3="6.39567"
                           zFract="0.28783393"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.02876"
                           xFract="-0.00340758"
                           y3="2.1889"
                           yFract="0.25934834"
                           z3="6.36832"
                           zFract="0.28660306"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25241588"
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                           yFract="-0.0052654"
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                           zFract="0.27740864"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01400355"
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                           zFract="0.19249505"/>
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                           xFract="-0.01202725"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.35">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50636967"
                           y3="4.20495"
                           yFract="0.49821682"
                           z3="9.69944"
                           zFract="0.43651845"/>
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                           xFract="0.75138033"
                           y3="4.21573"
                           yFract="0.49949408"
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                           zFract="0.18871242"/>
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                           xFract="0.000141"
                           y3="2.11191"
                           yFract="0.2502263"
                           z3="4.26523"
                           zFract="0.19195455"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22149"
                           xFract="0.50017654"
                           y3="6.33316"
                           yFract="0.75037441"
                           z3="4.15948"
                           zFract="0.18719532"/>
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                           x3="6.32778"
                           xFract="0.74973697"
                           y3="-0.00745"
                           yFract="-0.0008827"
                           z3="8.43939"
                           zFract="0.37981053"/>
                     <atom elementType="Ni"
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                           x3="6.31138"
                           xFract="0.74779384"
                           y3="6.32513"
                           yFract="0.74942299"
                           z3="6.35538"
                           zFract="0.2860207"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21351"
                           xFract="0.49923104"
                           y3="0.00941"
                           yFract="0.00111493"
                           z3="6.33269"
                           zFract="0.28499955"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.49149"
                           xFract="0.76913389"
                           y3="4.23183"
                           yFract="0.50140166"
                           z3="8.43634"
                           zFract="0.37967327"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12543"
                           xFract="0.2518282"
                           y3="6.37129"
                           yFract="0.75489218"
                           z3="6.34007"
                           zFract="0.28533168"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19603"
                           xFract="0.49715995"
                           y3="2.08997"
                           yFract="0.24762678"
                           z3="4.19032"
                           zFract="0.18858326"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30768"
                           xFract="0.74735545"
                           y3="2.12178"
                           yFract="0.25139573"
                           z3="6.35587"
                           zFract="0.28604275"/>
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                           id="a20"
                           x3="4.21992"
                           xFract="0.49999052"
                           y3="4.22563"
                           yFract="0.50066706"
                           z3="6.23531"
                           zFract="0.28061701"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.03745"
                           xFract="-0.0044372"
                           y3="4.24338"
                           yFract="0.50277014"
                           z3="6.34936"
                           zFract="0.28574977"/>
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                           id="a23"
                           x3="-0.01187"
                           xFract="-0.0014064"
                           y3="6.35504"
                           yFract="0.75296682"
                           z3="8.65429"
                           zFract="0.389482"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11229"
                           xFract="0.25027133"
                           y3="-0.0051"
                           yFract="-0.00060427"
                           z3="8.60085"
                           zFract="0.38707696"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.1000"
                           xFract="0.24881517"
                           y3="-0.00228"
                           yFract="-0.00027014"
                           z3="4.17764"
                           zFract="0.1880126"/>
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                           id="a28"
                           x3="4.22807"
                           xFract="0.50095616"
                           y3="1.98445"
                           yFract="0.23512441"
                           z3="8.54585"
                           zFract="0.38460171"/>
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                           id="a29"
                           x3="2.14177"
                           xFract="0.25376422"
                           y3="2.08066"
                           yFract="0.2465237"
                           z3="6.38526"
                           zFract="0.28736544"/>
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                           id="a30"
                           x3="4.2330"
                           xFract="0.50154028"
                           y3="6.43177"
                           yFract="0.76205806"
                           z3="8.55636"
                           zFract="0.38507471"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00239"
                           xFract="0.00028318"
                           y3="2.08881"
                           yFract="0.24748934"
                           z3="8.52539"
                           zFract="0.38368092"/>
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                           x3="1.96815"
                           xFract="0.23319313"
                           y3="4.23846"
                           yFract="0.5021872"
                           z3="8.41019"
                           zFract="0.3784964"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7481718"
                           y3="0.01151"
                           yFract="0.00136374"
                           z3="4.2452"
                           zFract="0.19105311"/>
                     <atom elementType="Zn"
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                           xFract="0.24674289"
                           y3="4.18954"
                           yFract="0.496391"
                           z3="4.23162"
                           zFract="0.19044194"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.0019846"
                           y3="6.32873"
                           yFract="0.74984953"
                           z3="4.21948"
                           zFract="0.18989559"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.02635"
                           yFract="-0.00312204"
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                           zFract="0.28785869"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="-0.00338152"
                           y3="2.19067"
                           yFract="0.25955806"
                           z3="6.37018"
                           zFract="0.28668677"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="-0.04459"
                           yFract="-0.00528318"
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                           zFract="0.27737849"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.00201777"
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                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27542"
                           xFract="0.50656635"
                           y3="4.20483"
                           yFract="0.49820261"
                           z3="9.71634"
                           zFract="0.43727903"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34099"
                           xFract="0.75130213"
                           y3="4.21611"
                           yFract="0.4995391"
                           z3="4.19372"
                           zFract="0.18873627"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00081"
                           xFract="0.00009597"
                           y3="2.1128"
                           yFract="0.25033175"
                           z3="4.26755"
                           zFract="0.19205896"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22165"
                           xFract="0.5001955"
                           y3="6.33229"
                           yFract="0.75027133"
                           z3="4.16198"
                           zFract="0.18730783"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32747"
                           xFract="0.74970024"
                           y3="-0.00685"
                           yFract="-0.00081161"
                           z3="8.44084"
                           zFract="0.37987579"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31044"
                           xFract="0.74768246"
                           y3="6.3249"
                           yFract="0.74939573"
                           z3="6.35712"
                           zFract="0.28609901"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21256"
                           xFract="0.49911848"
                           y3="0.00906"
                           yFract="0.00107346"
                           z3="6.3327"
                           zFract="0.2850"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.49582"
                           xFract="0.76964692"
                           y3="4.23433"
                           yFract="0.50169787"
                           z3="8.44292"
                           zFract="0.3799694"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12661"
                           xFract="0.25196801"
                           y3="6.37173"
                           yFract="0.75494431"
                           z3="6.3419"
                           zFract="0.28541404"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19539"
                           xFract="0.49708412"
                           y3="2.09094"
                           yFract="0.24774171"
                           z3="4.19246"
                           zFract="0.18867957"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30889"
                           xFract="0.74749882"
                           y3="2.12324"
                           yFract="0.25156872"
                           z3="6.35981"
                           zFract="0.28622007"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22069"
                           xFract="0.50008175"
                           y3="4.22614"
                           yFract="0.50072749"
                           z3="6.23671"
                           zFract="0.28068002"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03589"
                           xFract="-0.00425237"
                           y3="4.24368"
                           yFract="0.50280569"
                           z3="6.35371"
                           zFract="0.28594554"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01093"
                           xFract="-0.00129502"
                           y3="6.35608"
                           yFract="0.75309005"
                           z3="8.65961"
                           zFract="0.38972142"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11277"
                           xFract="0.2503282"
                           y3="-0.00424"
                           yFract="-0.00050237"
                           z3="8.60463"
                           zFract="0.38724707"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09903"
                           xFract="0.24870024"
                           y3="-0.0028"
                           yFract="-0.00033175"
                           z3="4.17712"
                           zFract="0.1879892"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22787"
                           xFract="0.50093246"
                           y3="1.9849"
                           yFract="0.23517773"
                           z3="8.54881"
                           zFract="0.38473492"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1421"
                           xFract="0.25380332"
                           y3="2.07894"
                           yFract="0.24631991"
                           z3="6.38892"
                           zFract="0.28753015"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23297"
                           xFract="0.50153673"
                           y3="6.43067"
                           yFract="0.76192773"
                           z3="8.56144"
                           zFract="0.38530333"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00244"
                           xFract="0.0002891"
                           y3="2.09026"
                           yFract="0.24766114"
                           z3="8.53068"
                           zFract="0.38391899"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96791"
                           xFract="0.23316469"
                           y3="4.24037"
                           yFract="0.50241351"
                           z3="8.41684"
                           zFract="0.37879568"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31804"
                           xFract="0.74858294"
                           y3="0.01273"
                           yFract="0.00150829"
                           z3="4.24631"
                           zFract="0.19110306"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08174"
                           xFract="0.24665166"
                           y3="4.1889"
                           yFract="0.49631517"
                           z3="4.23284"
                           zFract="0.19049685"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0171"
                           xFract="-0.00202607"
                           y3="6.32815"
                           yFract="0.74978081"
                           z3="4.22142"
                           zFract="0.1899829"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03742"
                           xFract="0.00443365"
                           y3="-0.02641"
                           yFract="-0.00312915"
                           z3="6.39765"
                           zFract="0.28792304"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02831"
                           xFract="-0.00335427"
                           y3="2.19484"
                           yFract="0.26005213"
                           z3="6.37538"
                           zFract="0.28692079"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12846"
                           xFract="0.2521872"
                           y3="-0.04459"
                           yFract="-0.00528318"
                           z3="6.16211"
                           zFract="0.27732268"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.12167"
                           xFract="-0.01441588"
                           y3="0.01608"
                           yFract="0.00190521"
                           z3="4.28108"
                           zFract="0.19266787"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.10427"
                           xFract="-0.01235427"
                           y3="-0.04393"
                           yFract="-0.00520498"
                           z3="8.50804"
                           zFract="0.38290009"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24662678"
                           y3="2.08922"
                           yFract="0.24753791"
                           z3="4.24484"
                           zFract="0.1910369"/>
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                           xFract="0.2525237"
                           y3="2.04883"
                           yFract="0.24275237"
                           z3="8.57112"
                           zFract="0.38573897"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50378199"
                           y3="2.14609"
                           yFract="0.25427607"
                           z3="6.24798"
                           zFract="0.28118722"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51340047"
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                           yFract="0.00089336"
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                           yFract="-0.00509834"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75180569"
                           y3="2.16641"
                           yFract="0.25668365"
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                           xFract="0.74824526"
                           y3="2.08411"
                           yFract="0.24693246"
                           z3="8.49612"
                           zFract="0.38236364"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00001066"
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                           yFract="0.74286611"
                           z3="6.2424"
                           zFract="0.28093609"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.20149"
                           xFract="0.26084005"
                           y3="4.31089"
                           yFract="0.51076896"
                           z3="6.39077"
                           zFract="0.28761341"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00111848"
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                           z3="4.12363"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.38">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50679147"
                           y3="4.2057"
                           yFract="0.49830569"
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                           yFract="0.49954384"
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                           xFract="0.74746801"
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                           yFract="0.7493436"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49892536"
                           y3="0.00877"
                           yFract="0.0010391"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.23762"
                           yFract="0.50208768"
                           z3="8.45004"
                           zFract="0.38028983"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2522263"
                           y3="6.37162"
                           yFract="0.75493128"
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                           yFract="0.5000"
                           z3="0.0000"
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                           y3="2.09307"
                           yFract="0.24799408"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="2.1100"
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                           yFract="0.25185545"
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                           zFract="0.28643024"/>
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                           y3="4.22653"
                           yFract="0.5007737"
                           z3="6.23874"
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                           y3="2.1100"
                           yFract="0.2500"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           zFract="0.18796175"/>
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                           xFract="0.50088744"
                           y3="1.9865"
                           yFract="0.2353673"
                           z3="8.55318"
                           zFract="0.38493159"/>
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                           x3="2.14324"
                           xFract="0.25393839"
                           y3="2.07685"
                           yFract="0.24607227"
                           z3="6.39346"
                           zFract="0.28773447"/>
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                           xFract="0.50155095"
                           y3="6.4271"
                           yFract="0.76150474"
                           z3="8.56845"
                           zFract="0.38561881"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.09206"
                           yFract="0.24787441"
                           z3="8.53763"
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                           y3="4.24301"
                           yFract="0.5027263"
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                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.27941"
                           xFract="0.5070391"
                           y3="4.20666"
                           yFract="0.49841943"
                           z3="9.75016"
                           zFract="0.43880108"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33854"
                           xFract="0.75101185"
                           y3="4.2162"
                           yFract="0.49954976"
                           z3="4.19545"
                           zFract="0.18881413"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00129"
                           xFract="-0.00015284"
                           y3="2.11688"
                           yFract="0.25081517"
                           z3="4.27284"
                           zFract="0.19229703"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22295"
                           xFract="0.50034953"
                           y3="6.3285"
                           yFract="0.74982227"
                           z3="4.1720"
                           zFract="0.18775878"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33129"
                           xFract="0.75015284"
                           y3="-0.0039"
                           yFract="-0.00046209"
                           z3="8.44716"
                           zFract="0.38016022"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30664"
                           xFract="0.74723223"
                           y3="6.32399"
                           yFract="0.74928791"
                           z3="6.36126"
                           zFract="0.28628533"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20914"
                           xFract="0.49871327"
                           y3="0.00846"
                           yFract="0.00100237"
                           z3="6.33301"
                           zFract="0.28501395"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.5060"
                           xFract="0.77085308"
                           y3="4.24123"
                           yFract="0.5025154"
                           z3="8.45787"
                           zFract="0.38064221"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13118"
                           xFract="0.25250948"
                           y3="6.37149"
                           yFract="0.75491588"
                           z3="6.34671"
                           zFract="0.28563051"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19394"
                           xFract="0.49691232"
                           y3="2.09542"
                           yFract="0.24827251"
                           z3="4.19922"
                           zFract="0.1889838"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31314"
                           xFract="0.74800237"
                           y3="2.12832"
                           yFract="0.25217062"
                           z3="6.3696"
                           zFract="0.28666067"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22378"
                           xFract="0.50044787"
                           y3="4.22696"
                           yFract="0.50082464"
                           z3="6.24096"
                           zFract="0.28087129"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0322"
                           xFract="-0.00381517"
                           y3="4.24385"
                           yFract="0.50282583"
                           z3="6.36518"
                           zFract="0.28646175"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00832"
                           xFract="-0.00098578"
                           y3="6.35906"
                           yFract="0.75344313"
                           z3="8.67668"
                           zFract="0.39048965"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11219"
                           xFract="0.25025948"
                           y3="-0.00113"
                           yFract="-0.00013389"
                           z3="8.61481"
                           zFract="0.38770522"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09703"
                           xFract="0.24846327"
                           y3="-0.00517"
                           yFract="-0.00061256"
                           z3="4.17585"
                           zFract="0.18793204"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22707"
                           xFract="0.50083768"
                           y3="1.98824"
                           yFract="0.23557346"
                           z3="8.55798"
                           zFract="0.38514761"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14449"
                           xFract="0.25408649"
                           y3="2.07456"
                           yFract="0.24580095"
                           z3="6.39845"
                           zFract="0.28795905"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23323"
                           xFract="0.50156754"
                           y3="6.42317"
                           yFract="0.7610391"
                           z3="8.57615"
                           zFract="0.38596535"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00282"
                           xFract="0.00033412"
                           y3="2.09403"
                           yFract="0.24810782"
                           z3="8.54527"
                           zFract="0.38457561"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9661"
                           xFract="0.23295024"
                           y3="4.24592"
                           yFract="0.50307109"
                           z3="8.43424"
                           zFract="0.37957876"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33304"
                           xFract="0.75036019"
                           y3="0.01599"
                           yFract="0.00189455"
                           z3="4.25151"
                           zFract="0.19133708"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0802"
                           xFract="0.24646919"
                           y3="4.1880"
                           yFract="0.49620853"
                           z3="4.23695"
                           zFract="0.19068182"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01845"
                           xFract="-0.00218602"
                           y3="6.32531"
                           yFract="0.74944431"
                           z3="4.22569"
                           zFract="0.19017507"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0375"
                           xFract="0.00444313"
                           y3="-0.02565"
                           yFract="-0.0030391"
                           z3="6.4014"
                           zFract="0.28809181"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02906"
                           xFract="-0.00344313"
                           y3="2.20415"
                           yFract="0.26115521"
                           z3="6.39023"
                           zFract="0.28758911"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.12665"
                           xFract="0.25197275"
                           y3="-0.04307"
                           yFract="-0.00510308"
                           z3="6.16069"
                           zFract="0.27725878"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.1326"
                           xFract="-0.0157109"
                           y3="0.01332"
                           yFract="0.0015782"
                           z3="4.28844"
                           zFract="0.1929991"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.01323341"
                           y3="-0.04503"
                           yFract="-0.00533531"
                           z3="8.51214"
                           zFract="0.38308461"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08334"
                           xFract="0.24684123"
                           y3="2.08714"
                           yFract="0.24729147"
                           z3="4.25184"
                           zFract="0.19135194"/>
                     <atom elementType="O"
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                           x3="2.12984"
                           xFract="0.25235071"
                           y3="2.03939"
                           yFract="0.24163389"
                           z3="8.57873"
                           zFract="0.38608146"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.24916"
                           xFract="0.50345498"
                           y3="2.1489"
                           yFract="0.254609"
                           z3="6.25267"
                           zFract="0.28139829"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74736611"
                           y3="-0.00441"
                           yFract="-0.00052251"
                           z3="6.40974"
                           zFract="0.28846715"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27931"
                           xFract="0.50702725"
                           y3="4.20833"
                           yFract="0.4986173"
                           z3="9.75032"
                           zFract="0.43880828"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33879"
                           xFract="0.75104147"
                           y3="4.21607"
                           yFract="0.49953436"
                           z3="4.19524"
                           zFract="0.18880468"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00136"
                           xFract="-0.00016114"
                           y3="2.11846"
                           yFract="0.25100237"
                           z3="4.27363"
                           zFract="0.19233258"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22297"
                           xFract="0.5003519"
                           y3="6.32918"
                           yFract="0.74990284"
                           z3="4.16991"
                           zFract="0.18766472"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33305"
                           xFract="0.75036137"
                           y3="-0.0034"
                           yFract="-0.00040284"
                           z3="8.44883"
                           zFract="0.38023537"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30631"
                           xFract="0.74719313"
                           y3="6.32452"
                           yFract="0.74935071"
                           z3="6.36237"
                           zFract="0.28633528"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20934"
                           xFract="0.49873697"
                           y3="0.00933"
                           yFract="0.00110545"
                           z3="6.33364"
                           zFract="0.2850423"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.50996"
                           xFract="0.77132227"
                           y3="4.24254"
                           yFract="0.50267062"
                           z3="8.45968"
                           zFract="0.38072367"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1313"
                           xFract="0.2525237"
                           y3="6.37159"
                           yFract="0.75492773"
                           z3="6.3482"
                           zFract="0.28569757"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1944"
                           xFract="0.49696682"
                           y3="2.09557"
                           yFract="0.24829028"
                           z3="4.19989"
                           zFract="0.18901395"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31308"
                           xFract="0.74799526"
                           y3="2.12897"
                           yFract="0.25224763"
                           z3="6.37092"
                           zFract="0.28672007"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22324"
                           xFract="0.50038389"
                           y3="4.22626"
                           yFract="0.50074171"
                           z3="6.24271"
                           zFract="0.28095005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03174"
                           xFract="-0.00376066"
                           y3="4.24442"
                           yFract="0.50289336"
                           z3="6.36678"
                           zFract="0.28653375"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0077"
                           xFract="-0.00091232"
                           y3="6.35979"
                           yFract="0.75352962"
                           z3="8.68142"
                           zFract="0.39070297"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11118"
                           xFract="0.25013981"
                           y3="-0.00065"
                           yFract="-0.00007701"
                           z3="8.6162"
                           zFract="0.38776778"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09725"
                           xFract="0.24848934"
                           y3="-0.00579"
                           yFract="-0.00068602"
                           z3="4.17602"
                           zFract="0.18793969"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22666"
                           xFract="0.5007891"
                           y3="1.99016"
                           yFract="0.23580095"
                           z3="8.56056"
                           zFract="0.38526373"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14535"
                           xFract="0.25418839"
                           y3="2.0747"
                           yFract="0.24581754"
                           z3="6.39986"
                           zFract="0.2880225"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23271"
                           xFract="0.50150592"
                           y3="6.42293"
                           yFract="0.76101066"
                           z3="8.57905"
                           zFract="0.38609586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00321"
                           xFract="0.00038033"
                           y3="2.0949"
                           yFract="0.2482109"
                           z3="8.54808"
                           zFract="0.38470207"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96592"
                           xFract="0.23292891"
                           y3="4.24709"
                           yFract="0.50320972"
                           z3="8.43793"
                           zFract="0.37974482"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32827"
                           xFract="0.74979502"
                           y3="0.01642"
                           yFract="0.0019455"
                           z3="4.25319"
                           zFract="0.19141269"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08014"
                           xFract="0.24646209"
                           y3="4.18809"
                           yFract="0.49621919"
                           z3="4.23815"
                           zFract="0.19073582"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01875"
                           xFract="-0.00222156"
                           y3="6.32401"
                           yFract="0.74929028"
                           z3="4.22609"
                           zFract="0.19019307"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03851"
                           xFract="0.0045628"
                           y3="-0.02543"
                           yFract="-0.00301303"
                           z3="6.40299"
                           zFract="0.28816337"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02967"
                           xFract="-0.0035154"
                           y3="2.20363"
                           yFract="0.2610936"
                           z3="6.39246"
                           zFract="0.28768947"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12692"
                           xFract="0.25200474"
                           y3="-0.04315"
                           yFract="-0.00511256"
                           z3="6.16138"
                           zFract="0.27728983"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.13063"
                           xFract="-0.01547749"
                           y3="0.01348"
                           yFract="0.00159716"
                           z3="4.28899"
                           zFract="0.19302385"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.11298"
                           xFract="-0.01338626"
                           y3="-0.04527"
                           yFract="-0.00536374"
                           z3="8.51321"
                           zFract="0.38313276"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24683294"
                           y3="2.08832"
                           yFract="0.24743128"
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                           zFract="0.19142439"/>
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                           xFract="0.25226185"
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                           zFract="0.38617867"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.25462322"
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                           zFract="0.28144869"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50703436"
                           y3="4.2090"
                           yFract="0.49869668"
                           z3="9.75484"
                           zFract="0.4390117"/>
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                           xFract="0.7510782"
                           y3="4.21605"
                           yFract="0.49953199"
                           z3="4.19498"
                           zFract="0.18879298"/>
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                           x3="-0.0013"
                           xFract="-0.00015403"
                           y3="2.11942"
                           yFract="0.25111611"
                           z3="4.27403"
                           zFract="0.19235059"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22289"
                           xFract="0.50034242"
                           y3="6.32984"
                           yFract="0.74998104"
                           z3="4.16786"
                           zFract="0.18757246"/>
                     <atom elementType="Ni"
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                           x3="6.33416"
                           xFract="0.75049289"
                           y3="-0.00314"
                           yFract="-0.00037204"
                           z3="8.44989"
                           zFract="0.38028308"/>
                     <atom elementType="Ni"
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                           x3="6.30624"
                           xFract="0.74718483"
                           y3="6.32504"
                           yFract="0.74941232"
                           z3="6.36316"
                           zFract="0.28637084"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20971"
                           xFract="0.49878081"
                           y3="0.01001"
                           yFract="0.00118602"
                           z3="6.33433"
                           zFract="0.28507336"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.5129"
                           xFract="0.77167062"
                           y3="4.24327"
                           yFract="0.50275711"
                           z3="8.4604"
                           zFract="0.38075608"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1311"
                           xFract="0.2525"
                           y3="6.3717"
                           yFract="0.75494076"
                           z3="6.34924"
                           zFract="0.28574437"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19483"
                           xFract="0.49701777"
                           y3="2.09549"
                           yFract="0.24828081"
                           z3="4.20004"
                           zFract="0.1890207"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31285"
                           xFract="0.74796801"
                           y3="2.12923"
                           yFract="0.25227844"
                           z3="6.37157"
                           zFract="0.28674932"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22265"
                           xFract="0.50031398"
                           y3="4.22572"
                           yFract="0.50067773"
                           z3="6.2439"
                           zFract="0.2810036"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
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                           xFract="-0.0037346"
                           y3="4.24485"
                           yFract="0.50294431"
                           z3="6.36754"
                           zFract="0.28656796"/>
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                           id="a23"
                           x3="-0.0073"
                           xFract="-0.00086493"
                           y3="6.36023"
                           yFract="0.75358175"
                           z3="8.68461"
                           zFract="0.39084653"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="2.11037"
                           xFract="0.25004384"
                           y3="-0.00039"
                           yFract="-0.00004621"
                           z3="8.61684"
                           zFract="0.38779658"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.0975"
                           xFract="0.24851896"
                           y3="-0.00617"
                           yFract="-0.00073104"
                           z3="4.17633"
                           zFract="0.18795365"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22636"
                           xFract="0.50075355"
                           y3="1.99155"
                           yFract="0.23596564"
                           z3="8.56236"
                           zFract="0.38534473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14588"
                           xFract="0.25425118"
                           y3="2.07509"
                           yFract="0.24586374"
                           z3="6.40056"
                           zFract="0.28805401"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23225"
                           xFract="0.50145142"
                           y3="6.42316"
                           yFract="0.76103791"
                           z3="8.58077"
                           zFract="0.38617327"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00354"
                           xFract="0.00041943"
                           y3="2.09547"
                           yFract="0.24827844"
                           z3="8.54967"
                           zFract="0.38477363"/>
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                           id="a33"
                           x3="1.96593"
                           xFract="0.23293009"
                           y3="4.2478"
                           yFract="0.50329384"
                           z3="8.44026"
                           zFract="0.37984968"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74930806"
                           y3="0.01658"
                           yFract="0.00196445"
                           z3="4.25435"
                           zFract="0.1914649"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08023"
                           xFract="0.24647275"
                           y3="4.18822"
                           yFract="0.4962346"
                           z3="4.23896"
                           zFract="0.19077228"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00224526"
                           y3="6.32322"
                           yFract="0.74919668"
                           z3="4.22629"
                           zFract="0.19020207"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00466232"
                           y3="-0.02528"
                           yFract="-0.00299526"
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                           zFract="0.28821197"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.03018"
                           xFract="-0.00357583"
                           y3="2.20257"
                           yFract="0.26096801"
                           z3="6.39353"
                           zFract="0.28773762"/>
                     <atom elementType="O"
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                           x3="2.1100"
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                     <bond atomRefs2="a19 a60" order="S"/>
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                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27946"
                           xFract="0.50704502"
                           y3="4.21148"
                           yFract="0.49899052"
                           z3="9.77217"
                           zFract="0.43979163"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34002"
                           xFract="0.7511872"
                           y3="4.21639"
                           yFract="0.49957227"
                           z3="4.19424"
                           zFract="0.18875968"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00104"
                           xFract="-0.00012322"
                           y3="2.12185"
                           yFract="0.25140403"
                           z3="4.27556"
                           zFract="0.19241944"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22253"
                           xFract="0.50029976"
                           y3="6.33139"
                           yFract="0.75016469"
                           z3="4.16275"
                           zFract="0.18734248"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33732"
                           xFract="0.7508673"
                           y3="-0.00234"
                           yFract="-0.00027725"
                           z3="8.45361"
                           zFract="0.3804505"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3059"
                           xFract="0.74714455"
                           y3="6.32685"
                           yFract="0.74962678"
                           z3="6.36616"
                           zFract="0.28650585"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21112"
                           xFract="0.49894787"
                           y3="0.01199"
                           yFract="0.00142062"
                           z3="6.33785"
                           zFract="0.28523177"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.52385"
                           xFract="0.77296801"
                           y3="4.24569"
                           yFract="0.50304384"
                           z3="8.46238"
                           zFract="0.38084518"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13027"
                           xFract="0.25240166"
                           y3="6.37214"
                           yFract="0.75499289"
                           z3="6.35306"
                           zFract="0.28591629"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19615"
                           xFract="0.49717417"
                           y3="2.09559"
                           yFract="0.24829265"
                           z3="4.20025"
                           zFract="0.18903015"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31215"
                           xFract="0.74788507"
                           y3="2.13002"
                           yFract="0.25237204"
                           z3="6.37394"
                           zFract="0.28685599"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2208"
                           xFract="0.50009479"
                           y3="4.22428"
                           yFract="0.50050711"
                           z3="6.24794"
                           zFract="0.28118542"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0308"
                           xFract="-0.00364929"
                           y3="4.24615"
                           yFract="0.50309834"
                           z3="6.37004"
                           zFract="0.28668047"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00584"
                           xFract="-0.00069194"
                           y3="6.36167"
                           yFract="0.75375237"
                           z3="8.69619"
                           zFract="0.39136769"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10751"
                           xFract="0.24970498"
                           y3="0.00067"
                           yFract="0.00007938"
                           z3="8.61895"
                           zFract="0.38789154"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0982"
                           xFract="0.2486019"
                           y3="-0.00736"
                           yFract="-0.00087204"
                           z3="4.17794"
                           zFract="0.1880261"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22526"
                           xFract="0.50062322"
                           y3="1.99633"
                           yFract="0.23653199"
                           z3="8.56917"
                           zFract="0.38565122"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14742"
                           xFract="0.25443365"
                           y3="2.0768"
                           yFract="0.24606635"
                           z3="6.40301"
                           zFract="0.28816427"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23054"
                           xFract="0.50124882"
                           y3="6.42431"
                           yFract="0.76117417"
                           z3="8.58666"
                           zFract="0.38643834"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00467"
                           xFract="0.00055332"
                           y3="2.09754"
                           yFract="0.2485237"
                           z3="8.5551"
                           zFract="0.385018"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96626"
                           xFract="0.23296919"
                           y3="4.25033"
                           yFract="0.5035936"
                           z3="8.44879"
                           zFract="0.38023357"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31416"
                           xFract="0.74812322"
                           y3="0.01683"
                           yFract="0.00199408"
                           z3="4.25853"
                           zFract="0.19165302"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08088"
                           xFract="0.24654976"
                           y3="4.18884"
                           yFract="0.49630806"
                           z3="4.24181"
                           zFract="0.19090054"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01983"
                           xFract="-0.00234953"
                           y3="6.32131"
                           yFract="0.74897038"
                           z3="4.22724"
                           zFract="0.19024482"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04224"
                           xFract="0.00500474"
                           y3="-0.02462"
                           yFract="-0.00291706"
                           z3="6.40732"
                           zFract="0.28835824"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03216"
                           xFract="-0.00381043"
                           y3="2.19837"
                           yFract="0.26047038"
                           z3="6.3970"
                           zFract="0.28789379"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12955"
                           xFract="0.25231635"
                           y3="-0.0438"
                           yFract="-0.00518957"
                           z3="6.16412"
                           zFract="0.27741314"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.12382"
                           xFract="-0.01467062"
                           y3="0.01549"
                           yFract="0.00183531"
                           z3="4.28877"
                           zFract="0.19301395"/>
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                           id="a48"
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                           xFract="-0.01365166"
                           y3="-0.04546"
                           yFract="-0.00538626"
                           z3="8.51707"
                           zFract="0.38330648"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24680687"
                           y3="2.09436"
                           yFract="0.24814692"
                           z3="4.25836"
                           zFract="0.19164536"/>
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                           xFract="0.25193009"
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                           yFract="0.24109834"
                           z3="8.5872"
                           zFract="0.38646265"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5038673"
                           y3="2.14884"
                           yFract="0.2546019"
                           z3="6.25679"
                           zFract="0.28158371"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74709242"
                           y3="-0.00309"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5134064"
                           y3="0.00991"
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                           xFract="0.5127737"
                           y3="-0.03938"
                           yFract="-0.00466588"
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                           zFract="0.37824212"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.7515782"
                           y3="2.17463"
                           yFract="0.25765758"
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                           zFract="0.1909892"/>
                     <atom elementType="O"
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                           x3="6.31651"
                           xFract="0.74840166"
                           y3="2.08993"
                           yFract="0.24762204"
                           z3="8.51779"
                           zFract="0.38333888"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.0001173"
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                           yFract="0.74293009"
                           z3="6.25471"
                           zFract="0.2814901"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.19583"
                           xFract="0.26016943"
                           y3="4.31715"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.46">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.74967536"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.50308649"
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                           zFract="0.38083213"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.5000"
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                           y3="2.1100"
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                           y3="4.22457"
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                           y3="1.99731"
                           yFract="0.2366481"
                           z3="8.57142"
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                           y3="2.07766"
                           yFract="0.24616825"
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                           y3="6.4250"
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                           z3="8.58782"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.09811"
                           yFract="0.24859123"
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.27854"
                           xFract="0.50693602"
                           y3="4.21395"
                           yFract="0.49928318"
                           z3="9.77956"
                           zFract="0.44012421"/>
                     <atom elementType="Ni"
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                           x3="6.3400"
                           xFract="0.75118483"
                           y3="4.21797"
                           yFract="0.49975948"
                           z3="4.1945"
                           zFract="0.18877138"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0008"
                           xFract="-0.00009479"
                           y3="2.12008"
                           yFract="0.25119431"
                           z3="4.27674"
                           zFract="0.19247255"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22212"
                           xFract="0.50025118"
                           y3="6.32974"
                           yFract="0.74996919"
                           z3="4.16727"
                           zFract="0.1875459"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33665"
                           xFract="0.75078791"
                           y3="-0.00212"
                           yFract="-0.00025118"
                           z3="8.45575"
                           zFract="0.3805468"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30545"
                           xFract="0.74709123"
                           y3="6.32772"
                           yFract="0.74972986"
                           z3="6.36873"
                           zFract="0.28662151"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21226"
                           xFract="0.49908294"
                           y3="0.01172"
                           yFract="0.00138863"
                           z3="6.34346"
                           zFract="0.28548425"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.53201"
                           xFract="0.77393483"
                           y3="4.2464"
                           yFract="0.50312796"
                           z3="8.46123"
                           zFract="0.38079343"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12923"
                           xFract="0.25227844"
                           y3="6.37238"
                           yFract="0.75502133"
                           z3="6.35582"
                           zFract="0.2860405"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1962"
                           xFract="0.49718009"
                           y3="2.09673"
                           yFract="0.24842773"
                           z3="4.19934"
                           zFract="0.1889892"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31221"
                           xFract="0.74789218"
                           y3="2.13004"
                           yFract="0.25237441"
                           z3="6.37563"
                           zFract="0.28693204"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22066"
                           xFract="0.5000782"
                           y3="4.22513"
                           yFract="0.50060782"
                           z3="6.24959"
                           zFract="0.28125968"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03047"
                           xFract="-0.00361019"
                           y3="4.24601"
                           yFract="0.50308175"
                           z3="6.37073"
                           zFract="0.28671152"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00484"
                           xFract="-0.00057346"
                           y3="6.36216"
                           yFract="0.75381043"
                           z3="8.70395"
                           zFract="0.39171692"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10589"
                           xFract="0.24951303"
                           y3="0.00186"
                           yFract="0.00022038"
                           z3="8.61977"
                           zFract="0.38792844"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09804"
                           xFract="0.24858294"
                           y3="-0.0075"
                           yFract="-0.00088863"
                           z3="4.18062"
                           zFract="0.18814671"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22461"
                           xFract="0.50054621"
                           y3="1.99861"
                           yFract="0.23680213"
                           z3="8.5747"
                           zFract="0.38590009"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1472"
                           xFract="0.25440758"
                           y3="2.07901"
                           yFract="0.2463282"
                           z3="6.40431"
                           zFract="0.28822277"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22938"
                           xFract="0.50111137"
                           y3="6.42598"
                           yFract="0.76137204"
                           z3="8.58933"
                           zFract="0.38655851"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00526"
                           xFract="0.00062322"
                           y3="2.09875"
                           yFract="0.24866706"
                           z3="8.55751"
                           zFract="0.38512646"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96743"
                           xFract="0.23310782"
                           y3="4.25175"
                           yFract="0.50376185"
                           z3="8.45473"
                           zFract="0.3805009"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32332"
                           xFract="0.74920853"
                           y3="0.01595"
                           yFract="0.00188981"
                           z3="4.2610"
                           zFract="0.19176418"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08235"
                           xFract="0.24672393"
                           y3="4.18982"
                           yFract="0.49642417"
                           z3="4.2434"
                           zFract="0.1909721"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02077"
                           xFract="-0.0024609"
                           y3="6.32328"
                           yFract="0.74920379"
                           z3="4.22881"
                           zFract="0.19031548"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04369"
                           xFract="0.00517654"
                           y3="-0.02373"
                           yFract="-0.00281161"
                           z3="6.40741"
                           zFract="0.28836229"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03377"
                           xFract="-0.00400118"
                           y3="2.19425"
                           yFract="0.25998223"
                           z3="6.39778"
                           zFract="0.28792889"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.13336"
                           xFract="0.25276777"
                           y3="-0.04391"
                           yFract="-0.00520261"
                           z3="6.16507"
                           zFract="0.2774559"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="-0.12702"
                           xFract="-0.01504976"
                           y3="0.01796"
                           yFract="0.00212796"
                           z3="4.28746"
                           zFract="0.192955"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.11434"
                           xFract="-0.01354739"
                           y3="-0.04482"
                           yFract="-0.00531043"
                           z3="8.52053"
                           zFract="0.3834622"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08424"
                           xFract="0.24694787"
                           y3="2.09897"
                           yFract="0.24869313"
                           z3="4.26106"
                           zFract="0.19176688"/>
                     <atom elementType="O"
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                           x3="2.12465"
                           xFract="0.25173578"
                           y3="2.03302"
                           yFract="0.24087915"
                           z3="8.58967"
                           zFract="0.38657381"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25495"
                           xFract="0.504141"
                           y3="2.14827"
                           yFract="0.25453436"
                           z3="6.25753"
                           zFract="0.28161701"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27767"
                           xFract="0.50683294"
                           y3="4.21586"
                           yFract="0.49950948"
                           z3="9.78109"
                           zFract="0.44019307"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3400"
                           xFract="0.75118483"
                           y3="4.21899"
                           yFract="0.49988033"
                           z3="4.19473"
                           zFract="0.18878173"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00063"
                           xFract="-0.00007464"
                           y3="2.11889"
                           yFract="0.25105332"
                           z3="4.27747"
                           zFract="0.1925054"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22185"
                           xFract="0.50021919"
                           y3="6.32865"
                           yFract="0.74984005"
                           z3="4.17038"
                           zFract="0.18768587"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3362"
                           xFract="0.7507346"
                           y3="-0.00198"
                           yFract="-0.0002346"
                           z3="8.45711"
                           zFract="0.38060801"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30519"
                           xFract="0.74706043"
                           y3="6.32822"
                           yFract="0.7497891"
                           z3="6.37042"
                           zFract="0.28669757"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21299"
                           xFract="0.49916943"
                           y3="0.01149"
                           yFract="0.00136137"
                           z3="6.34709"
                           zFract="0.28564761"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.53718"
                           xFract="0.77454739"
                           y3="4.24677"
                           yFract="0.5031718"
                           z3="8.4603"
                           zFract="0.38075158"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12852"
                           xFract="0.25219431"
                           y3="6.37249"
                           yFract="0.75503436"
                           z3="6.35759"
                           zFract="0.28612016"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19623"
                           xFract="0.49718365"
                           y3="2.09743"
                           yFract="0.24851066"
                           z3="4.19875"
                           zFract="0.18896265"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31226"
                           xFract="0.7478981"
                           y3="2.13004"
                           yFract="0.25237441"
                           z3="6.37672"
                           zFract="0.2869811"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22066"
                           xFract="0.5000782"
                           y3="4.22573"
                           yFract="0.50067891"
                           z3="6.2506"
                           zFract="0.28130513"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03025"
                           xFract="-0.00358412"
                           y3="4.24585"
                           yFract="0.5030628"
                           z3="6.37108"
                           zFract="0.28672727"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0042"
                           xFract="-0.00049763"
                           y3="6.36248"
                           yFract="0.75384834"
                           z3="8.70889"
                           zFract="0.39193924"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10486"
                           xFract="0.249391"
                           y3="0.00267"
                           yFract="0.00031635"
                           z3="8.6203"
                           zFract="0.3879523"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09796"
                           xFract="0.24857346"
                           y3="-0.00754"
                           yFract="-0.00089336"
                           z3="4.18235"
                           zFract="0.18822457"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22421"
                           xFract="0.50049882"
                           y3="2.00003"
                           yFract="0.23697038"
                           z3="8.57828"
                           zFract="0.38606121"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14702"
                           xFract="0.25438626"
                           y3="2.08048"
                           yFract="0.24650237"
                           z3="6.40513"
                           zFract="0.28825968"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22865"
                           xFract="0.50102488"
                           y3="6.42704"
                           yFract="0.76149763"
                           z3="8.59097"
                           zFract="0.38663231"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00561"
                           xFract="0.00066469"
                           y3="2.09945"
                           yFract="0.24875"
                           z3="8.55898"
                           zFract="0.38519262"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96823"
                           xFract="0.23320261"
                           y3="4.25265"
                           yFract="0.50386848"
                           z3="8.45852"
                           zFract="0.38067147"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32928"
                           xFract="0.74991469"
                           y3="0.01535"
                           yFract="0.00181872"
                           z3="4.2625"
                           zFract="0.19183168"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08328"
                           xFract="0.24683412"
                           y3="4.1905"
                           yFract="0.49650474"
                           z3="4.24436"
                           zFract="0.1910153"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02134"
                           xFract="-0.00252844"
                           y3="6.32461"
                           yFract="0.74936137"
                           z3="4.22988"
                           zFract="0.19036364"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04459"
                           xFract="0.00528318"
                           y3="-0.02313"
                           yFract="-0.00274052"
                           z3="6.40746"
                           zFract="0.28836454"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03478"
                           xFract="-0.00412085"
                           y3="2.19153"
                           yFract="0.25965995"
                           z3="6.39821"
                           zFract="0.28794824"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13587"
                           xFract="0.25306517"
                           y3="-0.04391"
                           yFract="-0.00520261"
                           z3="6.16568"
                           zFract="0.27748335"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.12909"
                           xFract="-0.01529502"
                           y3="0.0196"
                           yFract="0.00232227"
                           z3="4.28659"
                           zFract="0.19291584"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.11372"
                           xFract="-0.01347393"
                           y3="-0.04438"
                           yFract="-0.00525829"
                           z3="8.52283"
                           zFract="0.38356571"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24704384"
                           y3="2.10201"
                           yFract="0.24905332"
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                           zFract="0.19184518"/>
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                           xFract="0.251609"
                           y3="2.03181"
                           yFract="0.24073578"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           y3="2.14788"
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                           zFract="0.28163771"/>
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.27783"
                           xFract="0.5068519"
                           y3="4.21551"
                           yFract="0.49946801"
                           z3="9.78081"
                           zFract="0.44018047"/>
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                           xFract="0.75118483"
                           y3="4.2188"
                           yFract="0.49985782"
                           z3="4.19469"
                           zFract="0.18877993"/>
                     <atom elementType="Ni"
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                           x3="-0.00066"
                           xFract="-0.0000782"
                           y3="2.11911"
                           yFract="0.25107938"
                           z3="4.27733"
                           zFract="0.1924991"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2219"
                           xFract="0.50022512"
                           y3="6.32886"
                           yFract="0.74986493"
                           z3="4.1698"
                           zFract="0.18765977"/>
                     <atom elementType="Ni"
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                           x3="6.33628"
                           xFract="0.75074408"
                           y3="-0.0020"
                           yFract="-0.00023697"
                           z3="8.45686"
                           zFract="0.38059676"/>
                     <atom elementType="Ni"
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                           x3="6.30524"
                           xFract="0.74706635"
                           y3="6.32813"
                           yFract="0.74977844"
                           z3="6.37011"
                           zFract="0.28668362"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21285"
                           xFract="0.49915284"
                           y3="0.01153"
                           yFract="0.00136611"
                           z3="6.34641"
                           zFract="0.28561701"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.53622"
                           xFract="0.77443365"
                           y3="4.2467"
                           yFract="0.50316351"
                           z3="8.46048"
                           zFract="0.38075968"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12865"
                           xFract="0.25220972"
                           y3="6.37247"
                           yFract="0.75503199"
                           z3="6.35726"
                           zFract="0.28610531"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19622"
                           xFract="0.49718246"
                           y3="2.0973"
                           yFract="0.24849526"
                           z3="4.19886"
                           zFract="0.1889676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31225"
                           xFract="0.74789692"
                           y3="2.13004"
                           yFract="0.25237441"
                           z3="6.37652"
                           zFract="0.2869721"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22066"
                           xFract="0.5000782"
                           y3="4.22562"
                           yFract="0.50066588"
                           z3="6.25041"
                           zFract="0.28129658"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.03029"
                           xFract="-0.00358886"
                           y3="4.24588"
                           yFract="0.50306635"
                           z3="6.37101"
                           zFract="0.28672412"/>
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                           id="a23"
                           x3="-0.00432"
                           xFract="-0.00051185"
                           y3="6.36242"
                           yFract="0.75384123"
                           z3="8.70797"
                           zFract="0.39189784"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="2.10506"
                           xFract="0.24941469"
                           y3="0.00252"
                           yFract="0.00029858"
                           z3="8.6202"
                           zFract="0.38794779"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09797"
                           xFract="0.24857464"
                           y3="-0.00753"
                           yFract="-0.00089218"
                           z3="4.18203"
                           zFract="0.18821017"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22428"
                           xFract="0.50050711"
                           y3="1.99977"
                           yFract="0.23693957"
                           z3="8.57761"
                           zFract="0.38603105"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14706"
                           xFract="0.254391"
                           y3="2.0802"
                           yFract="0.24646919"
                           z3="6.40497"
                           zFract="0.28825248"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22878"
                           xFract="0.50104028"
                           y3="6.42685"
                           yFract="0.76147512"
                           z3="8.59067"
                           zFract="0.38661881"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00554"
                           xFract="0.0006564"
                           y3="2.09932"
                           yFract="0.2487346"
                           z3="8.55871"
                           zFract="0.38518047"/>
                     <atom elementType="Zn"
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                           x3="1.96808"
                           xFract="0.23318483"
                           y3="4.25248"
                           yFract="0.50384834"
                           z3="8.45781"
                           zFract="0.38063951"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32817"
                           xFract="0.74978318"
                           y3="0.01546"
                           yFract="0.00183175"
                           z3="4.26222"
                           zFract="0.19181908"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0831"
                           xFract="0.2468128"
                           y3="4.19038"
                           yFract="0.49649052"
                           z3="4.24418"
                           zFract="0.1910072"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.0025154"
                           y3="6.32436"
                           yFract="0.74933175"
                           z3="4.22968"
                           zFract="0.19035464"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00526303"
                           y3="-0.02324"
                           yFract="-0.00275355"
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                           zFract="0.28836409"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.03459"
                           xFract="-0.00409834"
                           y3="2.19203"
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                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
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                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27715"
                           xFract="0.50677133"
                           y3="4.21709"
                           yFract="0.49965521"
                           z3="9.77972"
                           zFract="0.44013141"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34069"
                           xFract="0.75126659"
                           y3="4.21861"
                           yFract="0.49983531"
                           z3="4.19527"
                           zFract="0.18880603"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00049"
                           xFract="-0.00005806"
                           y3="2.11966"
                           yFract="0.25114455"
                           z3="4.27735"
                           zFract="0.1925"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22217"
                           xFract="0.50025711"
                           y3="6.32993"
                           yFract="0.74999171"
                           z3="4.16916"
                           zFract="0.18763096"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33727"
                           xFract="0.75086137"
                           y3="-0.00168"
                           yFract="-0.00019905"
                           z3="8.45793"
                           zFract="0.38064491"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30548"
                           xFract="0.74709479"
                           y3="6.32823"
                           yFract="0.74979028"
                           z3="6.37143"
                           zFract="0.28674302"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21338"
                           xFract="0.49921564"
                           y3="0.01196"
                           yFract="0.00141706"
                           z3="6.3473"
                           zFract="0.28565707"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.53851"
                           xFract="0.77470498"
                           y3="4.24643"
                           yFract="0.50313152"
                           z3="8.45903"
                           zFract="0.38069442"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12799"
                           xFract="0.25213152"
                           y3="6.37223"
                           yFract="0.75500355"
                           z3="6.3584"
                           zFract="0.28615662"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19656"
                           xFract="0.49722275"
                           y3="2.09686"
                           yFract="0.24844313"
                           z3="4.19938"
                           zFract="0.188991"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31193"
                           xFract="0.747859"
                           y3="2.13009"
                           yFract="0.25238033"
                           z3="6.3771"
                           zFract="0.2869982"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22098"
                           xFract="0.50011611"
                           y3="4.22553"
                           yFract="0.50065521"
                           z3="6.25089"
                           zFract="0.28131818"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0300"
                           xFract="-0.0035545"
                           y3="4.2456"
                           yFract="0.50303318"
                           z3="6.37048"
                           zFract="0.28670027"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00399"
                           xFract="-0.00047275"
                           y3="6.36295"
                           yFract="0.75390403"
                           z3="8.71046"
                           zFract="0.3920099"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10441"
                           xFract="0.24933768"
                           y3="0.00342"
                           yFract="0.00040521"
                           z3="8.62087"
                           zFract="0.38797795"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09851"
                           xFract="0.24863863"
                           y3="-0.00719"
                           yFract="-0.0008519"
                           z3="4.18237"
                           zFract="0.18822547"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2242"
                           xFract="0.50049763"
                           y3="2.00071"
                           yFract="0.23705095"
                           z3="8.57973"
                           zFract="0.38612646"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14723"
                           xFract="0.25441114"
                           y3="2.08121"
                           yFract="0.24658886"
                           z3="6.40553"
                           zFract="0.28827768"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22846"
                           xFract="0.50100237"
                           y3="6.42691"
                           yFract="0.76148223"
                           z3="8.59181"
                           zFract="0.38667012"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00543"
                           xFract="0.00064336"
                           y3="2.09905"
                           yFract="0.24870261"
                           z3="8.55946"
                           zFract="0.38521422"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96887"
                           xFract="0.23327844"
                           y3="4.25285"
                           yFract="0.50389218"
                           z3="8.45992"
                           zFract="0.38073447"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32343"
                           xFract="0.74922156"
                           y3="0.01533"
                           yFract="0.00181635"
                           z3="4.26241"
                           zFract="0.19182763"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08301"
                           xFract="0.24680213"
                           y3="4.19118"
                           yFract="0.49658531"
                           z3="4.24427"
                           zFract="0.19101125"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02094"
                           xFract="-0.00248104"
                           y3="6.32434"
                           yFract="0.74932938"
                           z3="4.23057"
                           zFract="0.19039469"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04495"
                           xFract="0.00532583"
                           y3="-0.02268"
                           yFract="-0.0026872"
                           z3="6.40869"
                           zFract="0.28841989"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03499"
                           xFract="-0.00414573"
                           y3="2.19068"
                           yFract="0.25955924"
                           z3="6.39835"
                           zFract="0.28795455"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13599"
                           xFract="0.25307938"
                           y3="-0.04364"
                           yFract="-0.00517062"
                           z3="6.16598"
                           zFract="0.27749685"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.01487204"
                           y3="0.01977"
                           yFract="0.00234242"
                           z3="4.28681"
                           zFract="0.19292574"/>
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                           id="a48"
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                           xFract="-0.01349882"
                           y3="-0.04418"
                           yFract="-0.0052346"
                           z3="8.52374"
                           zFract="0.38360666"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24704265"
                           y3="2.10288"
                           yFract="0.2491564"
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                           y3="2.03108"
                           yFract="0.24064929"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.5042737"
                           y3="2.1480"
                           yFract="0.25450237"
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                           zFract="0.28165797"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           yFract="0.00105806"
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                           xFract="0.51335308"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75150237"
                           y3="2.17222"
                           yFract="0.25737204"
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                           xFract="0.74854739"
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                           yFract="0.24840047"
                           z3="8.52264"
                           zFract="0.38355716"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00024763"
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                           yFract="0.74374052"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.54">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.21947"
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                           z3="9.77808"
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                           yFract="0.49980095"
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                           y3="6.32839"
                           yFract="0.74980924"
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                           z3="0.0000"
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                           y3="0.01259"
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                           zFract="0.38059721"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75495972"
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                           y3="4.22539"
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                           y3="2.1100"
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                           yFract="0.23721919"
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                           y3="2.08272"
                           yFract="0.24676777"
                           z3="6.40636"
                           zFract="0.28831503"/>
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                           y3="6.42702"
                           yFract="0.76149526"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.27671"
                           xFract="0.50671919"
                           y3="4.21823"
                           yFract="0.49979028"
                           z3="9.77964"
                           zFract="0.44012781"/>
                     <atom elementType="Ni"
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                           x3="6.3412"
                           xFract="0.75132701"
                           y3="4.21846"
                           yFract="0.49981754"
                           z3="4.19571"
                           zFract="0.18882583"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00036"
                           xFract="-0.00004265"
                           y3="2.12007"
                           yFract="0.25119313"
                           z3="4.27735"
                           zFract="0.1925"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22236"
                           xFract="0.50027962"
                           y3="6.33072"
                           yFract="0.75008531"
                           z3="4.16867"
                           zFract="0.18760891"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33802"
                           xFract="0.75095024"
                           y3="-0.00144"
                           yFract="-0.00017062"
                           z3="8.45873"
                           zFract="0.38068092"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30567"
                           xFract="0.7471173"
                           y3="6.32831"
                           yFract="0.74979976"
                           z3="6.37243"
                           zFract="0.28678803"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21377"
                           xFract="0.49926185"
                           y3="0.01228"
                           yFract="0.00145498"
                           z3="6.34797"
                           zFract="0.28568722"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.54024"
                           xFract="0.77490995"
                           y3="4.24622"
                           yFract="0.50310664"
                           z3="8.45794"
                           zFract="0.38064536"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12749"
                           xFract="0.25207227"
                           y3="6.37205"
                           yFract="0.75498223"
                           z3="6.35925"
                           zFract="0.28619487"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1968"
                           xFract="0.49725118"
                           y3="2.09654"
                           yFract="0.24840521"
                           z3="4.19979"
                           zFract="0.18900945"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3117"
                           xFract="0.74783175"
                           y3="2.13012"
                           yFract="0.25238389"
                           z3="6.37753"
                           zFract="0.28701755"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22122"
                           xFract="0.50014455"
                           y3="4.22547"
                           yFract="0.5006481"
                           z3="6.25124"
                           zFract="0.28133393"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02977"
                           xFract="-0.00352725"
                           y3="4.2454"
                           yFract="0.50300948"
                           z3="6.37007"
                           zFract="0.28668182"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00374"
                           xFract="-0.00044313"
                           y3="6.36335"
                           yFract="0.75395142"
                           z3="8.71232"
                           zFract="0.39209361"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10393"
                           xFract="0.24928081"
                           y3="0.00409"
                           yFract="0.0004846"
                           z3="8.6214"
                           zFract="0.3880018"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09891"
                           xFract="0.24868602"
                           y3="-0.00692"
                           yFract="-0.00081991"
                           z3="4.18261"
                           zFract="0.18823627"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22415"
                           xFract="0.50049171"
                           y3="2.00142"
                           yFract="0.23713507"
                           z3="8.58132"
                           zFract="0.38619802"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14737"
                           xFract="0.25442773"
                           y3="2.08196"
                           yFract="0.24667773"
                           z3="6.40595"
                           zFract="0.28829658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22821"
                           xFract="0.50097275"
                           y3="6.42696"
                           yFract="0.76148815"
                           z3="8.59268"
                           zFract="0.38670927"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00534"
                           xFract="0.0006327"
                           y3="2.09884"
                           yFract="0.24867773"
                           z3="8.56003"
                           zFract="0.38523987"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96947"
                           xFract="0.23334953"
                           y3="4.25313"
                           yFract="0.50392536"
                           z3="8.4615"
                           zFract="0.38080558"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31995"
                           xFract="0.74880924"
                           y3="0.01524"
                           yFract="0.00180569"
                           z3="4.26254"
                           zFract="0.19183348"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08295"
                           xFract="0.24679502"
                           y3="4.19179"
                           yFract="0.49665758"
                           z3="4.24433"
                           zFract="0.19101395"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02071"
                           xFract="-0.00245379"
                           y3="6.32433"
                           yFract="0.7493282"
                           z3="4.23124"
                           zFract="0.19042484"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04533"
                           xFract="0.00537085"
                           y3="-0.02225"
                           yFract="-0.00263626"
                           z3="6.40962"
                           zFract="0.28846175"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03527"
                           xFract="-0.00417891"
                           y3="2.18968"
                           yFract="0.25944076"
                           z3="6.39853"
                           zFract="0.28796265"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13644"
                           xFract="0.2531327"
                           y3="-0.04341"
                           yFract="-0.00514336"
                           z3="6.16629"
                           zFract="0.2775108"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="-0.12317"
                           xFract="-0.0145936"
                           y3="0.02013"
                           yFract="0.00238507"
                           z3="4.28685"
                           zFract="0.19292754"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.11401"
                           xFract="-0.01350829"
                           y3="-0.04397"
                           yFract="-0.00520972"
                           z3="8.52476"
                           zFract="0.38365257"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08515"
                           xFract="0.24705569"
                           y3="2.10395"
                           yFract="0.24928318"
                           z3="4.2642"
                           zFract="0.19190819"/>
                     <atom elementType="O"
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                           x3="2.12276"
                           xFract="0.25151185"
                           y3="2.03035"
                           yFract="0.2405628"
                           z3="8.59176"
                           zFract="0.38666787"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25601"
                           xFract="0.50426659"
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                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.2763"
                           xFract="0.50667062"
                           y3="4.22028"
                           yFract="0.50003318"
                           z3="9.78458"
                           zFract="0.44035014"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34227"
                           xFract="0.75145379"
                           y3="4.21816"
                           yFract="0.49978199"
                           z3="4.19672"
                           zFract="0.18887129"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00005"
                           xFract="-0.00000592"
                           y3="2.12098"
                           yFract="0.25130095"
                           z3="4.27732"
                           zFract="0.19249865"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22264"
                           xFract="0.5003128"
                           y3="6.33231"
                           yFract="0.7502737"
                           z3="4.16767"
                           zFract="0.18756391"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33965"
                           xFract="0.75114336"
                           y3="-0.00093"
                           yFract="-0.00011019"
                           z3="8.46043"
                           zFract="0.38075743"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30612"
                           xFract="0.74717062"
                           y3="6.32847"
                           yFract="0.74981872"
                           z3="6.37457"
                           zFract="0.28688434"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21449"
                           xFract="0.49934716"
                           y3="0.0130"
                           yFract="0.00154028"
                           z3="6.34938"
                           zFract="0.28575068"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.54392"
                           xFract="0.77534597"
                           y3="4.24573"
                           yFract="0.50304858"
                           z3="8.45553"
                           zFract="0.3805369"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12647"
                           xFract="0.25195142"
                           y3="6.3717"
                           yFract="0.75494076"
                           z3="6.36108"
                           zFract="0.28627723"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19728"
                           xFract="0.49730806"
                           y3="2.09592"
                           yFract="0.24833175"
                           z3="4.20077"
                           zFract="0.18905356"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31125"
                           xFract="0.74777844"
                           y3="2.13012"
                           yFract="0.25238389"
                           z3="6.37844"
                           zFract="0.28705851"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22165"
                           xFract="0.5001955"
                           y3="4.22541"
                           yFract="0.500641"
                           z3="6.2519"
                           zFract="0.28136364"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02919"
                           xFract="-0.00345853"
                           y3="4.24496"
                           yFract="0.50295735"
                           z3="6.36914"
                           zFract="0.28663996"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0032"
                           xFract="-0.00037915"
                           y3="6.36419"
                           yFract="0.75405095"
                           z3="8.71613"
                           zFract="0.39226508"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10302"
                           xFract="0.24917299"
                           y3="0.00545"
                           yFract="0.00064573"
                           z3="8.62262"
                           zFract="0.38805671"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09981"
                           xFract="0.24879265"
                           y3="-0.00629"
                           yFract="-0.00074526"
                           z3="4.18302"
                           zFract="0.18825473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22407"
                           xFract="0.50048223"
                           y3="2.00292"
                           yFract="0.2373128"
                           z3="8.58471"
                           zFract="0.38635059"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14767"
                           xFract="0.25446327"
                           y3="2.08354"
                           yFract="0.24686493"
                           z3="6.40683"
                           zFract="0.28833618"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22768"
                           xFract="0.50090995"
                           y3="6.42703"
                           yFract="0.76149645"
                           z3="8.59455"
                           zFract="0.38679343"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00514"
                           xFract="0.000609"
                           y3="2.09839"
                           yFract="0.24862441"
                           z3="8.5612"
                           zFract="0.38529253"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97081"
                           xFract="0.23350829"
                           y3="4.25366"
                           yFract="0.50398815"
                           z3="8.46486"
                           zFract="0.3809568"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31314"
                           xFract="0.74800237"
                           y3="0.01507"
                           yFract="0.00178555"
                           z3="4.26274"
                           zFract="0.19184248"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08281"
                           xFract="0.24677844"
                           y3="4.19313"
                           yFract="0.49681635"
                           z3="4.24437"
                           zFract="0.19101575"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02016"
                           xFract="-0.00238863"
                           y3="6.32435"
                           yFract="0.74933057"
                           z3="4.2326"
                           zFract="0.19048605"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04606"
                           xFract="0.00545735"
                           y3="-0.0213"
                           yFract="-0.0025237"
                           z3="6.41161"
                           zFract="0.28855131"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03572"
                           xFract="-0.00423223"
                           y3="2.18765"
                           yFract="0.25920024"
                           z3="6.39894"
                           zFract="0.2879811"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.13736"
                           xFract="0.25324171"
                           y3="-0.04272"
                           yFract="-0.00506161"
                           z3="6.16693"
                           zFract="0.2775396"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.11851"
                           xFract="-0.01404147"
                           y3="0.02089"
                           yFract="0.00247512"
                           z3="4.28699"
                           zFract="0.19293384"/>
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                           id="a48"
                           x3="-0.11426"
                           xFract="-0.01353791"
                           y3="-0.04355"
                           yFract="-0.00515995"
                           z3="8.52697"
                           zFract="0.38375203"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24709005"
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                           yFract="0.24954147"
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                           xFract="0.25140758"
                           y3="2.02875"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50665758"
                           y3="4.22079"
                           yFract="0.5000936"
                           z3="9.7858"
                           zFract="0.44040504"/>
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                           xFract="0.7514846"
                           y3="4.21808"
                           yFract="0.49977251"
                           z3="4.19697"
                           zFract="0.18888254"/>
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                           x3="0.00003"
                           xFract="0.00000355"
                           y3="2.12121"
                           yFract="0.2513282"
                           z3="4.27731"
                           zFract="0.1924982"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22271"
                           xFract="0.50032109"
                           y3="6.3327"
                           yFract="0.75031991"
                           z3="4.16742"
                           zFract="0.18755266"/>
                     <atom elementType="Ni"
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                           x3="6.34005"
                           xFract="0.75119076"
                           y3="-0.00081"
                           yFract="-0.00009597"
                           z3="8.46085"
                           zFract="0.38077633"/>
                     <atom elementType="Ni"
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                           x3="6.30623"
                           xFract="0.74718365"
                           y3="6.32851"
                           yFract="0.74982346"
                           z3="6.37509"
                           zFract="0.28690774"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21466"
                           xFract="0.4993673"
                           y3="0.01318"
                           yFract="0.00156161"
                           z3="6.34973"
                           zFract="0.28576643"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.54483"
                           xFract="0.77545379"
                           y3="4.24561"
                           yFract="0.50303436"
                           z3="8.45494"
                           zFract="0.38051035"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12622"
                           xFract="0.2519218"
                           y3="6.37161"
                           yFract="0.75493009"
                           z3="6.36153"
                           zFract="0.28629748"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19739"
                           xFract="0.49732109"
                           y3="2.09577"
                           yFract="0.24831398"
                           z3="4.20101"
                           zFract="0.18906436"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="6.31114"
                           xFract="0.7477654"
                           y3="2.13013"
                           yFract="0.25238507"
                           z3="6.37866"
                           zFract="0.28706841"/>
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                           x3="4.22176"
                           xFract="0.50020853"
                           y3="4.22539"
                           yFract="0.50063863"
                           z3="6.25206"
                           zFract="0.28137084"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.02905"
                           xFract="-0.00344194"
                           y3="4.24485"
                           yFract="0.50294431"
                           z3="6.36891"
                           zFract="0.28662961"/>
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                           id="a23"
                           x3="-0.00306"
                           xFract="-0.00036256"
                           y3="6.3644"
                           yFract="0.75407583"
                           z3="8.71707"
                           zFract="0.39230738"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10279"
                           xFract="0.24914573"
                           y3="0.00579"
                           yFract="0.00068602"
                           z3="8.62292"
                           zFract="0.38807021"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.10003"
                           xFract="0.24881872"
                           y3="-0.00613"
                           yFract="-0.0007263"
                           z3="4.18313"
                           zFract="0.18825968"/>
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                           id="a28"
                           x3="4.22405"
                           xFract="0.50047986"
                           y3="2.00329"
                           yFract="0.23735664"
                           z3="8.58555"
                           zFract="0.38638839"/>
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                           id="a29"
                           x3="2.14774"
                           xFract="0.25447156"
                           y3="2.08393"
                           yFract="0.24691114"
                           z3="6.40705"
                           zFract="0.28834608"/>
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                           id="a30"
                           x3="4.22755"
                           xFract="0.50089455"
                           y3="6.42704"
                           yFract="0.76149763"
                           z3="8.59501"
                           zFract="0.38681413"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0051"
                           xFract="0.00060427"
                           y3="2.09827"
                           yFract="0.24861019"
                           z3="8.56149"
                           zFract="0.38530558"/>
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                           x3="1.97114"
                           xFract="0.23354739"
                           y3="4.2538"
                           yFract="0.50400474"
                           z3="8.46569"
                           zFract="0.38099415"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7478045"
                           y3="0.01503"
                           yFract="0.00178081"
                           z3="4.26279"
                           zFract="0.19184473"/>
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                           xFract="0.2467737"
                           y3="4.19346"
                           yFract="0.49685545"
                           z3="4.24438"
                           zFract="0.1910162"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="-0.00237204"
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                           yFract="0.74933175"
                           z3="4.23293"
                           zFract="0.1905009"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00547867"
                           y3="-0.02107"
                           yFract="-0.00249645"
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                           zFract="0.28857291"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a22 a63" order="S"/>
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                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
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                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a28 a58" order="S"/>
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                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
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                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27597"
                           xFract="0.50663152"
                           y3="4.22201"
                           yFract="0.50023815"
                           z3="9.78825"
                           zFract="0.4405153"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34253"
                           xFract="0.7514846"
                           y3="4.21831"
                           yFract="0.49979976"
                           z3="4.19741"
                           zFract="0.18890234"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00027"
                           xFract="0.00003199"
                           y3="2.12107"
                           yFract="0.25131161"
                           z3="4.27741"
                           zFract="0.1925027"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22241"
                           xFract="0.50028555"
                           y3="6.33236"
                           yFract="0.75027962"
                           z3="4.16848"
                           zFract="0.18760036"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34021"
                           xFract="0.75120972"
                           y3="-0.00072"
                           yFract="-0.00008531"
                           z3="8.46155"
                           zFract="0.38080783"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30638"
                           xFract="0.74720142"
                           y3="6.32879"
                           yFract="0.74985664"
                           z3="6.37602"
                           zFract="0.28694959"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21456"
                           xFract="0.49935545"
                           y3="0.01343"
                           yFract="0.00159123"
                           z3="6.3512"
                           zFract="0.28583258"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.5477"
                           xFract="0.77579384"
                           y3="4.24539"
                           yFract="0.50300829"
                           z3="8.45372"
                           zFract="0.38045545"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12594"
                           xFract="0.25188863"
                           y3="6.37174"
                           yFract="0.7549455"
                           z3="6.3626"
                           zFract="0.28634563"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19732"
                           xFract="0.4973128"
                           y3="2.09606"
                           yFract="0.24834834"
                           z3="4.20166"
                           zFract="0.18909361"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31111"
                           xFract="0.74776185"
                           y3="2.12988"
                           yFract="0.25235545"
                           z3="6.3791"
                           zFract="0.28708821"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22144"
                           xFract="0.50017062"
                           y3="4.22578"
                           yFract="0.50068483"
                           z3="6.25221"
                           zFract="0.28137759"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02837"
                           xFract="-0.00336137"
                           y3="4.24471"
                           yFract="0.50292773"
                           z3="6.36851"
                           zFract="0.28661161"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00266"
                           xFract="-0.00031517"
                           y3="6.36463"
                           yFract="0.75410308"
                           z3="8.7190"
                           zFract="0.39239424"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1027"
                           xFract="0.24913507"
                           y3="0.0061"
                           yFract="0.00072275"
                           z3="8.62382"
                           zFract="0.38811071"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10026"
                           xFract="0.24884597"
                           y3="-0.00571"
                           yFract="-0.00067654"
                           z3="4.18342"
                           zFract="0.18827273"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22398"
                           xFract="0.50047156"
                           y3="2.00404"
                           yFract="0.2374455"
                           z3="8.58748"
                           zFract="0.38647525"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14779"
                           xFract="0.25447749"
                           y3="2.08469"
                           yFract="0.24700118"
                           z3="6.40759"
                           zFract="0.28837039"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22713"
                           xFract="0.50084479"
                           y3="6.42746"
                           yFract="0.76154739"
                           z3="8.5959"
                           zFract="0.38685419"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00513"
                           xFract="0.00060782"
                           y3="2.09831"
                           yFract="0.24861493"
                           z3="8.5621"
                           zFract="0.38533303"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97188"
                           xFract="0.23363507"
                           y3="4.25402"
                           yFract="0.50403081"
                           z3="8.46763"
                           zFract="0.38108146"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31407"
                           xFract="0.74811256"
                           y3="0.01484"
                           yFract="0.00175829"
                           z3="4.26293"
                           zFract="0.19185104"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08304"
                           xFract="0.24680569"
                           y3="4.1942"
                           yFract="0.49694313"
                           z3="4.24435"
                           zFract="0.19101485"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01981"
                           xFract="-0.00234716"
                           y3="6.32502"
                           yFract="0.74940995"
                           z3="4.2333"
                           zFract="0.19051755"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0464"
                           xFract="0.00549763"
                           y3="-0.02054"
                           yFract="-0.00243365"
                           z3="6.41254"
                           zFract="0.28859316"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03594"
                           xFract="-0.00425829"
                           y3="2.18624"
                           yFract="0.25903318"
                           z3="6.39942"
                           zFract="0.2880027"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13839"
                           xFract="0.25336374"
                           y3="-0.04187"
                           yFract="-0.0049609"
                           z3="6.16728"
                           zFract="0.27755536"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.0139455"
                           y3="0.02159"
                           yFract="0.00255806"
                           z3="4.28699"
                           zFract="0.19293384"/>
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                           xFract="-0.01356161"
                           y3="-0.04333"
                           yFract="-0.00513389"
                           z3="8.52899"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2471481"
                           y3="2.10786"
                           yFract="0.24974645"
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                           y3="2.02725"
                           yFract="0.2401955"
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                           zFract="0.38671197"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50419076"
                           y3="2.14823"
                           yFract="0.25452962"
                           z3="6.26068"
                           zFract="0.28175878"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.00741"
                           yFract="0.00087796"
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                           xFract="0.51359123"
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                           yFract="-0.00324763"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.7515545"
                           y3="2.17067"
                           yFract="0.25718839"
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                           x3="6.31979"
                           xFract="0.74879028"
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                           yFract="0.24903436"
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                           zFract="0.38368542"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.27495"
                           xFract="0.50651066"
                           y3="4.22753"
                           yFract="0.50089218"
                           z3="9.79927"
                           zFract="0.44101125"/>
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                           x3="6.34251"
                           xFract="0.75148223"
                           y3="4.21934"
                           yFract="0.4999218"
                           z3="4.19938"
                           zFract="0.188991"/>
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                           x3="0.00138"
                           xFract="0.00016351"
                           y3="2.12046"
                           yFract="0.25123934"
                           z3="4.27783"
                           zFract="0.1925216"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.50012915"
                           y3="6.33082"
                           yFract="0.75009716"
                           z3="4.17325"
                           zFract="0.18781503"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34095"
                           xFract="0.75129739"
                           y3="-0.00035"
                           yFract="-0.00004147"
                           z3="8.46472"
                           zFract="0.3809505"/>
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                           x3="6.30704"
                           xFract="0.74727962"
                           y3="6.33006"
                           yFract="0.75000711"
                           z3="6.38016"
                           zFract="0.28713591"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2141"
                           xFract="0.49930095"
                           y3="0.01455"
                           yFract="0.00172393"
                           z3="6.35783"
                           zFract="0.28613096"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.56059"
                           xFract="0.77732109"
                           y3="4.24442"
                           yFract="0.50289336"
                           z3="8.44821"
                           zFract="0.38020747"/>
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                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.12467"
                           xFract="0.25173815"
                           y3="6.37233"
                           yFract="0.7550154"
                           z3="6.36737"
                           zFract="0.28656031"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.1970"
                           xFract="0.49727488"
                           y3="2.09739"
                           yFract="0.24850592"
                           z3="4.20454"
                           zFract="0.18922322"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74774763"
                           y3="2.1288"
                           yFract="0.25222749"
                           z3="6.38109"
                           zFract="0.28717777"/>
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                           xFract="0.50000118"
                           y3="4.22751"
                           yFract="0.50088981"
                           z3="6.25291"
                           zFract="0.28140909"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           yFract="0.50285427"
                           z3="6.36668"
                           zFract="0.28652925"/>
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                           xFract="-0.00009953"
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                           yFract="0.75422749"
                           z3="8.72769"
                           zFract="0.39278533"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.24908886"
                           y3="0.00754"
                           yFract="0.00089336"
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                           zFract="0.38829343"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.18833123"/>
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                           xFract="0.50043602"
                           y3="2.00743"
                           yFract="0.23784716"
                           z3="8.59619"
                           zFract="0.38686724"/>
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                           xFract="0.25450118"
                           y3="2.08814"
                           yFract="0.24740995"
                           z3="6.4100"
                           zFract="0.28847885"/>
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                           xFract="0.50061967"
                           y3="6.42933"
                           yFract="0.76176896"
                           z3="8.59988"
                           zFract="0.3870333"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00062559"
                           y3="2.09845"
                           yFract="0.24863152"
                           z3="8.56484"
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                           xFract="0.23402844"
                           y3="4.25502"
                           yFract="0.50414929"
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                           yFract="0.0000"
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                           y3="0.01395"
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                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.27528"
                           xFract="0.50654976"
                           y3="4.22575"
                           yFract="0.50068128"
                           z3="9.79572"
                           zFract="0.44085149"/>
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                           x3="6.34252"
                           xFract="0.75148341"
                           y3="4.21901"
                           yFract="0.4998827"
                           z3="4.19874"
                           zFract="0.1889622"/>
                     <atom elementType="Ni"
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                           x3="0.00102"
                           xFract="0.00012085"
                           y3="2.12066"
                           yFract="0.25126303"
                           z3="4.27769"
                           zFract="0.1925153"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22152"
                           xFract="0.50018009"
                           y3="6.33132"
                           yFract="0.7501564"
                           z3="4.17171"
                           zFract="0.18774572"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34071"
                           xFract="0.75126896"
                           y3="-0.00047"
                           yFract="-0.00005569"
                           z3="8.4637"
                           zFract="0.38090459"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30682"
                           xFract="0.74725355"
                           y3="6.32965"
                           yFract="0.74995853"
                           z3="6.37882"
                           zFract="0.28707561"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21425"
                           xFract="0.49931872"
                           y3="0.01419"
                           yFract="0.00168128"
                           z3="6.35569"
                           zFract="0.28603465"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.55643"
                           xFract="0.7768282"
                           y3="4.24473"
                           yFract="0.50293009"
                           z3="8.44999"
                           zFract="0.38028758"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12508"
                           xFract="0.25178673"
                           y3="6.37214"
                           yFract="0.75499289"
                           z3="6.36583"
                           zFract="0.286491"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1971"
                           xFract="0.49728673"
                           y3="2.09697"
                           yFract="0.24845616"
                           z3="4.20361"
                           zFract="0.18918137"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31103"
                           xFract="0.74775237"
                           y3="2.12915"
                           yFract="0.25226896"
                           z3="6.38045"
                           zFract="0.28714896"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22047"
                           xFract="0.50005569"
                           y3="4.22695"
                           yFract="0.50082346"
                           z3="6.25268"
                           zFract="0.28139874"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02631"
                           xFract="-0.0031173"
                           y3="4.24429"
                           yFract="0.50287796"
                           z3="6.36727"
                           zFract="0.28655581"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00143"
                           xFract="-0.00016943"
                           y3="6.36534"
                           yFract="0.7541872"
                           z3="8.72488"
                           zFract="0.39265887"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10244"
                           xFract="0.24910427"
                           y3="0.00708"
                           yFract="0.00083886"
                           z3="8.62657"
                           zFract="0.38823447"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10094"
                           xFract="0.24892654"
                           y3="-0.00444"
                           yFract="-0.00052607"
                           z3="4.1843"
                           zFract="0.18831233"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22378"
                           xFract="0.50044787"
                           y3="2.00634"
                           yFract="0.23771801"
                           z3="8.59338"
                           zFract="0.38674077"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14793"
                           xFract="0.25449408"
                           y3="2.08703"
                           yFract="0.24727844"
                           z3="6.40922"
                           zFract="0.28844374"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22584"
                           xFract="0.50069194"
                           y3="6.42873"
                           yFract="0.76169787"
                           z3="8.5986"
                           zFract="0.3869757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00523"
                           xFract="0.00061967"
                           y3="2.0984"
                           yFract="0.24862559"
                           z3="8.56395"
                           zFract="0.38541629"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97413"
                           xFract="0.23390166"
                           y3="4.2547"
                           yFract="0.50411137"
                           z3="8.47357"
                           zFract="0.38134878"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32201"
                           xFract="0.74905332"
                           y3="0.01424"
                           yFract="0.0016872"
                           z3="4.26337"
                           zFract="0.19187084"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08385"
                           xFract="0.24690166"
                           y3="4.19646"
                           yFract="0.4972109"
                           z3="4.24425"
                           zFract="0.19101035"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="-0.01917"
                           xFract="-0.00227133"
                           y3="6.32706"
                           yFract="0.74965166"
                           z3="4.23442"
                           zFract="0.19056796"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04686"
                           xFract="0.00555213"
                           y3="-0.01892"
                           yFract="-0.00224171"
                           z3="6.41388"
                           zFract="0.28865347"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.03629"
                           xFract="-0.00429976"
                           y3="2.18346"
                           yFract="0.25870379"
                           z3="6.40057"
                           zFract="0.28805446"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.14085"
                           xFract="0.25365521"
                           y3="-0.03979"
                           yFract="-0.00471445"
                           z3="6.16785"
                           zFract="0.27758101"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="-0.01406517"
                           y3="0.02317"
                           yFract="0.00274526"
                           z3="4.28691"
                           zFract="0.19293024"/>
                     <atom elementType="O"
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                           x3="-0.1149"
                           xFract="-0.01361374"
                           y3="-0.04299"
                           yFract="-0.0050936"
                           z3="8.53351"
                           zFract="0.38404635"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24729976"
                           y3="2.1115"
                           yFract="0.25017773"
                           z3="4.26928"
                           zFract="0.19213681"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.2748"
                           xFract="0.50649289"
                           y3="4.22694"
                           yFract="0.50082227"
                           z3="9.79569"
                           zFract="0.44085014"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34249"
                           xFract="0.75147986"
                           y3="4.21922"
                           yFract="0.49990758"
                           z3="4.19908"
                           zFract="0.1889775"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00126"
                           xFract="0.00014929"
                           y3="2.1206"
                           yFract="0.25125592"
                           z3="4.27781"
                           zFract="0.1925207"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22136"
                           xFract="0.50016114"
                           y3="6.3311"
                           yFract="0.75013033"
                           z3="4.17272"
                           zFract="0.18779118"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34078"
                           xFract="0.75127725"
                           y3="-0.00043"
                           yFract="-0.00005095"
                           z3="8.46432"
                           zFract="0.38093249"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30692"
                           xFract="0.7472654"
                           y3="6.3299"
                           yFract="0.74998815"
                           z3="6.37958"
                           zFract="0.28710981"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21417"
                           xFract="0.49930924"
                           y3="0.01438"
                           yFract="0.00170379"
                           z3="6.35695"
                           zFract="0.28609136"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.55911"
                           xFract="0.77714573"
                           y3="4.24458"
                           yFract="0.50291232"
                           z3="8.44892"
                           zFract="0.38023942"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12486"
                           xFract="0.25176066"
                           y3="6.37233"
                           yFract="0.7550154"
                           z3="6.36676"
                           zFract="0.28653285"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19705"
                           xFract="0.49728081"
                           y3="2.0972"
                           yFract="0.24848341"
                           z3="4.20413"
                           zFract="0.18920477"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3110"
                           xFract="0.74774882"
                           y3="2.12894"
                           yFract="0.25224408"
                           z3="6.38084"
                           zFract="0.28716652"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22017"
                           xFract="0.50002014"
                           y3="4.22731"
                           yFract="0.50086611"
                           z3="6.25288"
                           zFract="0.28140774"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02567"
                           xFract="-0.00304147"
                           y3="4.24419"
                           yFract="0.50286611"
                           z3="6.36695"
                           zFract="0.2865414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00106"
                           xFract="-0.00012559"
                           y3="6.36553"
                           yFract="0.75420972"
                           z3="8.7265"
                           zFract="0.39273177"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1024"
                           xFract="0.24909953"
                           y3="0.00733"
                           yFract="0.00086848"
                           z3="8.6274"
                           zFract="0.38827183"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10113"
                           xFract="0.24894905"
                           y3="-0.00408"
                           yFract="-0.00048341"
                           z3="4.18456"
                           zFract="0.18832403"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22371"
                           xFract="0.50043957"
                           y3="2.00701"
                           yFract="0.23779739"
                           z3="8.59501"
                           zFract="0.38681413"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14795"
                           xFract="0.25449645"
                           y3="2.08765"
                           yFract="0.2473519"
                           z3="6.4097"
                           zFract="0.28846535"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22545"
                           xFract="0.50064573"
                           y3="6.42916"
                           yFract="0.76174882"
                           z3="8.59932"
                           zFract="0.3870081"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00531"
                           xFract="0.00062915"
                           y3="2.09846"
                           yFract="0.2486327"
                           z3="8.56451"
                           zFract="0.38544149"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9747"
                           xFract="0.23396919"
                           y3="4.25487"
                           yFract="0.50413152"
                           z3="8.47533"
                           zFract="0.38142799"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32406"
                           xFract="0.74929621"
                           y3="0.01408"
                           yFract="0.00166825"
                           z3="4.26351"
                           zFract="0.19187714"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08408"
                           xFract="0.24692891"
                           y3="4.19705"
                           yFract="0.49728081"
                           z3="4.24424"
                           zFract="0.1910099"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01899"
                           xFract="-0.00225"
                           y3="6.32761"
                           yFract="0.74971682"
                           z3="4.23473"
                           zFract="0.19058191"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04701"
                           xFract="0.00556991"
                           y3="-0.01849"
                           yFract="-0.00219076"
                           z3="6.41429"
                           zFract="0.28867192"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03633"
                           xFract="-0.0043045"
                           y3="2.18274"
                           yFract="0.25861848"
                           z3="6.4009"
                           zFract="0.28806931"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14145"
                           xFract="0.2537263"
                           y3="-0.03918"
                           yFract="-0.00464218"
                           z3="6.16798"
                           zFract="0.27758686"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11896"
                           xFract="-0.01409479"
                           y3="0.02358"
                           yFract="0.00279384"
                           z3="4.28688"
                           zFract="0.19292889"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.11504"
                           xFract="-0.01363033"
                           y3="-0.04297"
                           yFract="-0.00509123"
                           z3="8.53475"
                           zFract="0.38410216"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24733768"
                           y3="2.11254"
                           yFract="0.25030095"
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                           zFract="0.19216562"/>
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                           xFract="0.2511019"
                           y3="2.02283"
                           yFract="0.2396718"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.5040782"
                           y3="2.14852"
                           yFract="0.25456398"
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                           zFract="0.28187579"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.26017654"
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                           yFract="0.51147275"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.67">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50640877"
                           y3="4.22872"
                           yFract="0.50103318"
                           z3="9.79564"
                           zFract="0.44084788"/>
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                           xFract="0.7514763"
                           y3="4.21953"
                           yFract="0.49994431"
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                           zFract="0.18900045"/>
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                           xFract="0.00019076"
                           y3="2.12052"
                           yFract="0.25124645"
                           z3="4.27799"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22111"
                           xFract="0.50013152"
                           y3="6.33077"
                           yFract="0.75009123"
                           z3="4.17424"
                           zFract="0.18785959"/>
                     <atom elementType="Ni"
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                           x3="6.34089"
                           xFract="0.75129028"
                           y3="-0.00036"
                           yFract="-0.00004265"
                           z3="8.46525"
                           zFract="0.38097435"/>
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                           x3="6.30706"
                           xFract="0.74728199"
                           y3="6.33027"
                           yFract="0.75003199"
                           z3="6.38072"
                           zFract="0.28716112"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21405"
                           xFract="0.49929502"
                           y3="0.01466"
                           yFract="0.00173697"
                           z3="6.35883"
                           zFract="0.28617597"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.56312"
                           xFract="0.77762085"
                           y3="4.24436"
                           yFract="0.50288626"
                           z3="8.44732"
                           zFract="0.38016742"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12453"
                           xFract="0.25172156"
                           y3="6.37262"
                           yFract="0.75504976"
                           z3="6.36817"
                           zFract="0.28659631"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19698"
                           xFract="0.49727251"
                           y3="2.09756"
                           yFract="0.24852607"
                           z3="4.2049"
                           zFract="0.18923942"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74774408"
                           y3="2.12863"
                           yFract="0.25220735"
                           z3="6.38142"
                           zFract="0.28719262"/>
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                           xFract="0.49996564"
                           y3="4.22785"
                           yFract="0.50093009"
                           z3="6.25319"
                           zFract="0.28142169"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00292773"
                           y3="4.24404"
                           yFract="0.50284834"
                           z3="6.36648"
                           zFract="0.28652025"/>
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                           xFract="-0.00006161"
                           y3="6.36581"
                           yFract="0.75424289"
                           z3="8.72892"
                           zFract="0.39284068"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24909479"
                           y3="0.0077"
                           yFract="0.00091232"
                           z3="8.62865"
                           zFract="0.38832808"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10141"
                           xFract="0.24898223"
                           y3="-0.00354"
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                           zFract="0.18834113"/>
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                           x3="4.2236"
                           xFract="0.50042654"
                           y3="2.00801"
                           yFract="0.23791588"
                           z3="8.59746"
                           zFract="0.38692439"/>
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                           id="a29"
                           x3="2.14797"
                           xFract="0.25449882"
                           y3="2.08858"
                           yFract="0.24746209"
                           z3="6.41042"
                           zFract="0.28849775"/>
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                           x3="4.22486"
                           xFract="0.50057583"
                           y3="6.4298"
                           yFract="0.76182464"
                           z3="8.6004"
                           zFract="0.38705671"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00544"
                           xFract="0.00064455"
                           y3="2.09853"
                           yFract="0.248641"
                           z3="8.56535"
                           zFract="0.3854793"/>
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                           xFract="0.23407109"
                           y3="4.25514"
                           yFract="0.50416351"
                           z3="8.47798"
                           zFract="0.38154725"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74965877"
                           y3="0.01385"
                           yFract="0.001641"
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                           zFract="0.19188704"/>
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                           xFract="0.24696919"
                           y3="4.19792"
                           yFract="0.49738389"
                           z3="4.24421"
                           zFract="0.19100855"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00221801"
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                           yFract="0.74981398"
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                           zFract="0.19060306"/>
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                     <bond atomRefs2="a34 a46" order="S"/>
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.27301"
                           xFract="0.50628081"
                           y3="4.23142"
                           yFract="0.50135308"
                           z3="9.79557"
                           zFract="0.44084473"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34241"
                           xFract="0.75147038"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.20036"
                           zFract="0.1890351"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00214"
                           xFract="0.00025355"
                           y3="2.12039"
                           yFract="0.25123104"
                           z3="4.27826"
                           zFract="0.19254095"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22074"
                           xFract="0.50008768"
                           y3="6.33026"
                           yFract="0.75003081"
                           z3="4.17655"
                           zFract="0.18796355"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34104"
                           xFract="0.75130806"
                           y3="-0.00027"
                           yFract="-0.00003199"
                           z3="8.46666"
                           zFract="0.3810378"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30728"
                           xFract="0.74730806"
                           y3="6.33083"
                           yFract="0.75009834"
                           z3="6.38244"
                           zFract="0.28723852"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21387"
                           xFract="0.4992737"
                           y3="0.01509"
                           yFract="0.00178791"
                           z3="6.36168"
                           zFract="0.28630423"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.5692"
                           xFract="0.77834123"
                           y3="4.24402"
                           yFract="0.50284597"
                           z3="8.44489"
                           zFract="0.38005806"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12403"
                           xFract="0.25166232"
                           y3="6.37307"
                           yFract="0.75510308"
                           z3="6.37029"
                           zFract="0.28669172"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19686"
                           xFract="0.49725829"
                           y3="2.09809"
                           yFract="0.24858886"
                           z3="4.20607"
                           zFract="0.18929208"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3109"
                           xFract="0.74773697"
                           y3="2.12815"
                           yFract="0.25215047"
                           z3="6.38231"
                           zFract="0.28723267"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21901"
                           xFract="0.4998827"
                           y3="4.22867"
                           yFract="0.50102725"
                           z3="6.25365"
                           zFract="0.28144239"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02326"
                           xFract="-0.00275592"
                           y3="4.24381"
                           yFract="0.50282109"
                           z3="6.36576"
                           zFract="0.28648785"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00032"
                           xFract="0.00003791"
                           y3="6.36624"
                           yFract="0.75429384"
                           z3="8.73259"
                           zFract="0.39300585"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10229"
                           xFract="0.24908649"
                           y3="0.00826"
                           yFract="0.00097867"
                           z3="8.63054"
                           zFract="0.38841314"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10184"
                           xFract="0.24903318"
                           y3="-0.00272"
                           yFract="-0.00032227"
                           z3="4.18553"
                           zFract="0.18836769"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22344"
                           xFract="0.50040758"
                           y3="2.00954"
                           yFract="0.23809716"
                           z3="8.60117"
                           zFract="0.38709136"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14801"
                           xFract="0.25450355"
                           y3="2.0900"
                           yFract="0.24763033"
                           z3="6.41152"
                           zFract="0.28854725"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22396"
                           xFract="0.50046919"
                           y3="6.43077"
                           yFract="0.76193957"
                           z3="8.60204"
                           zFract="0.38713051"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00563"
                           xFract="0.00066706"
                           y3="2.09865"
                           yFract="0.24865521"
                           z3="8.56662"
                           zFract="0.38553645"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97686"
                           xFract="0.23422512"
                           y3="4.25555"
                           yFract="0.50421209"
                           z3="8.48199"
                           zFract="0.38172772"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33176"
                           xFract="0.75020853"
                           y3="0.01349"
                           yFract="0.00159834"
                           z3="4.26405"
                           zFract="0.19190144"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08494"
                           xFract="0.24703081"
                           y3="4.19926"
                           yFract="0.49754265"
                           z3="4.24418"
                           zFract="0.1910072"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01832"
                           xFract="-0.00217062"
                           y3="6.32968"
                           yFract="0.74996209"
                           z3="4.23591"
                           zFract="0.19063501"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04757"
                           xFract="0.00563626"
                           y3="-0.01687"
                           yFract="-0.00199882"
                           z3="6.41584"
                           zFract="0.28874167"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03649"
                           xFract="-0.00432346"
                           y3="2.1800"
                           yFract="0.25829384"
                           z3="6.40217"
                           zFract="0.28812646"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14371"
                           xFract="0.25399408"
                           y3="-0.03688"
                           yFract="-0.00436967"
                           z3="6.16847"
                           zFract="0.27760891"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01420616"
                           y3="0.02514"
                           yFract="0.00297867"
                           z3="4.28679"
                           zFract="0.19292484"/>
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                           xFract="-0.01369431"
                           y3="-0.04289"
                           yFract="-0.00508175"
                           z3="8.53943"
                           zFract="0.38431278"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24748104"
                           y3="2.11647"
                           yFract="0.25076659"
                           z3="4.27234"
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                           xFract="0.25091706"
                           y3="2.01889"
                           yFract="0.23920498"
                           z3="8.59405"
                           zFract="0.38677093"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50399171"
                           y3="2.14887"
                           yFract="0.25460545"
                           z3="6.26552"
                           zFract="0.2819766"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74681161"
                           y3="-0.00473"
                           yFract="-0.00056043"
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                           zFract="0.28948875"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51137796"
                           y3="0.00747"
                           yFract="0.00088507"
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                           xFract="0.51423223"
                           y3="-0.01668"
                           yFract="-0.0019763"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.34371"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27315"
                           xFract="0.50629739"
                           y3="4.23098"
                           yFract="0.50130095"
                           z3="9.79549"
                           zFract="0.44084113"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34249"
                           xFract="0.75147986"
                           y3="4.21988"
                           yFract="0.49998578"
                           z3="4.20017"
                           zFract="0.18902655"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00209"
                           xFract="0.00024763"
                           y3="2.12059"
                           yFract="0.25125474"
                           z3="4.27824"
                           zFract="0.19254005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22097"
                           xFract="0.50011493"
                           y3="6.33059"
                           yFract="0.75006991"
                           z3="4.17615"
                           zFract="0.18794554"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3410"
                           xFract="0.75130332"
                           y3="-0.00031"
                           yFract="-0.00003673"
                           z3="8.46649"
                           zFract="0.38103015"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3072"
                           xFract="0.74729858"
                           y3="6.33072"
                           yFract="0.75008531"
                           z3="6.38213"
                           zFract="0.28722457"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21394"
                           xFract="0.49928199"
                           y3="0.01506"
                           yFract="0.00178436"
                           z3="6.36108"
                           zFract="0.28627723"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.56845"
                           xFract="0.77825237"
                           y3="4.24415"
                           yFract="0.50286137"
                           z3="8.44527"
                           zFract="0.38007516"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12412"
                           xFract="0.25167299"
                           y3="6.37312"
                           yFract="0.755109"
                           z3="6.36997"
                           zFract="0.28667732"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19694"
                           xFract="0.49726777"
                           y3="2.0979"
                           yFract="0.24856635"
                           z3="4.20582"
                           zFract="0.18928083"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31085"
                           xFract="0.74773104"
                           y3="2.12825"
                           yFract="0.25216232"
                           z3="6.38217"
                           zFract="0.28722637"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21913"
                           xFract="0.49989692"
                           y3="4.22852"
                           yFract="0.50100948"
                           z3="6.25371"
                           zFract="0.28144509"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02343"
                           xFract="-0.00277607"
                           y3="4.24388"
                           yFract="0.50282938"
                           z3="6.36591"
                           zFract="0.2864946"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0002"
                           xFract="0.0000237"
                           y3="6.36618"
                           yFract="0.75428673"
                           z3="8.73194"
                           zFract="0.3929766"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10233"
                           xFract="0.24909123"
                           y3="0.00819"
                           yFract="0.00097038"
                           z3="8.63031"
                           zFract="0.38840279"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1018"
                           xFract="0.24902844"
                           y3="-0.00285"
                           yFract="-0.00033768"
                           z3="4.18544"
                           zFract="0.18836364"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22344"
                           xFract="0.50040758"
                           y3="2.00935"
                           yFract="0.23807464"
                           z3="8.60051"
                           zFract="0.38706166"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14799"
                           xFract="0.25450118"
                           y3="2.08971"
                           yFract="0.24759597"
                           z3="6.41138"
                           zFract="0.28854095"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22407"
                           xFract="0.50048223"
                           y3="6.43066"
                           yFract="0.76192654"
                           z3="8.60175"
                           zFract="0.38711746"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00567"
                           xFract="0.0006718"
                           y3="2.09863"
                           yFract="0.24865284"
                           z3="8.56647"
                           zFract="0.3855297"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97655"
                           xFract="0.23418839"
                           y3="4.25547"
                           yFract="0.50420261"
                           z3="8.48149"
                           zFract="0.38170522"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32993"
                           xFract="0.74999171"
                           y3="0.01357"
                           yFract="0.00160782"
                           z3="4.26403"
                           zFract="0.19190054"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0848"
                           xFract="0.24701422"
                           y3="4.19895"
                           yFract="0.49750592"
                           z3="4.2442"
                           zFract="0.1910081"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01837"
                           xFract="-0.00217654"
                           y3="6.32935"
                           yFract="0.74992299"
                           z3="4.23582"
                           zFract="0.19063096"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04758"
                           xFract="0.00563744"
                           y3="-0.01708"
                           yFract="-0.0020237"
                           z3="6.41583"
                           zFract="0.28874122"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03645"
                           xFract="-0.00431872"
                           y3="2.18041"
                           yFract="0.25834242"
                           z3="6.40204"
                           zFract="0.28812061"/>
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                           id="a44"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14327"
                           xFract="0.25394194"
                           y3="-0.03718"
                           yFract="-0.00440521"
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                           zFract="0.27760441"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.014141"
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                           yFract="0.00295142"
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                           zFract="0.19292619"/>
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                           xFract="-0.01369313"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.72">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50626422"
                           y3="4.23143"
                           yFract="0.50135427"
                           z3="9.79519"
                           zFract="0.44082763"/>
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                           xFract="0.75150355"
                           y3="4.21985"
                           yFract="0.49998223"
                           z3="4.2001"
                           zFract="0.1890234"/>
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                           xFract="0.00026896"
                           y3="2.12111"
                           yFract="0.25131635"
                           z3="4.27837"
                           zFract="0.1925459"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2214"
                           xFract="0.50016588"
                           y3="6.33125"
                           yFract="0.7501481"
                           z3="4.17645"
                           zFract="0.18795905"/>
                     <atom elementType="Ni"
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                           x3="6.34098"
                           xFract="0.75130095"
                           y3="-0.00039"
                           yFract="-0.00004621"
                           z3="8.46692"
                           zFract="0.3810495"/>
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                           x3="6.30712"
                           xFract="0.7472891"
                           y3="6.33075"
                           yFract="0.75008886"
                           z3="6.38233"
                           zFract="0.28723357"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
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                           xFract="0.49929147"
                           y3="0.01523"
                           yFract="0.0018045"
                           z3="6.36116"
                           zFract="0.28628083"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.57019"
                           xFract="0.77845853"
                           y3="4.2443"
                           yFract="0.50287915"
                           z3="8.44482"
                           zFract="0.38005491"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12408"
                           xFract="0.25166825"
                           y3="6.37356"
                           yFract="0.75516114"
                           z3="6.37041"
                           zFract="0.28669712"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1971"
                           xFract="0.49728673"
                           y3="2.09767"
                           yFract="0.2485391"
                           z3="4.20584"
                           zFract="0.18928173"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31067"
                           xFract="0.74770972"
                           y3="2.12822"
                           yFract="0.25215877"
                           z3="6.38236"
                           zFract="0.28723492"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21903"
                           xFract="0.49988507"
                           y3="4.22861"
                           yFract="0.50102014"
                           z3="6.25422"
                           zFract="0.28146805"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.02298"
                           xFract="-0.00272275"
                           y3="4.24392"
                           yFract="0.50283412"
                           z3="6.36588"
                           zFract="0.28649325"/>
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                           id="a23"
                           x3="0.00041"
                           xFract="0.00004858"
                           y3="6.36628"
                           yFract="0.75429858"
                           z3="8.7324"
                           zFract="0.3929973"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1024"
                           xFract="0.24909953"
                           y3="0.00833"
                           yFract="0.00098697"
                           z3="8.63087"
                           zFract="0.38842799"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.10195"
                           xFract="0.24904621"
                           y3="-0.00272"
                           yFract="-0.00032227"
                           z3="4.18556"
                           zFract="0.18836904"/>
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                           id="a28"
                           x3="4.22335"
                           xFract="0.50039692"
                           y3="2.00978"
                           yFract="0.23812559"
                           z3="8.60096"
                           zFract="0.38708191"/>
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                           id="a29"
                           x3="2.14794"
                           xFract="0.25449526"
                           y3="2.08978"
                           yFract="0.24760427"
                           z3="6.41169"
                           zFract="0.28855491"/>
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                           id="a30"
                           x3="4.22382"
                           xFract="0.50045261"
                           y3="6.43096"
                           yFract="0.76196209"
                           z3="8.60197"
                           zFract="0.38712736"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.00593"
                           xFract="0.00070261"
                           y3="2.09863"
                           yFract="0.24865284"
                           z3="8.56686"
                           zFract="0.38554725"/>
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                           x3="1.97647"
                           xFract="0.23417891"
                           y3="4.25551"
                           yFract="0.50420735"
                           z3="8.48263"
                           zFract="0.38175653"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74970024"
                           y3="0.01358"
                           yFract="0.001609"
                           z3="4.26419"
                           zFract="0.19190774"/>
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                           xFract="0.24700592"
                           y3="4.19891"
                           yFract="0.49750118"
                           z3="4.24426"
                           zFract="0.1910108"/>
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                           id="a37"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00216351"
                           y3="6.32918"
                           yFract="0.74990284"
                           z3="4.23601"
                           zFract="0.19063951"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.01707"
                           yFract="-0.00202251"
                           z3="6.41641"
                           zFract="0.28876733"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00430924"
                           y3="2.18057"
                           yFract="0.25836137"
                           z3="6.40215"
                           zFract="0.28812556"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="-0.03716"
                           yFract="-0.00440284"
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                           zFract="0.27759991"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01398815"
                           y3="0.02483"
                           yFract="0.00294194"
                           z3="4.28688"
                           zFract="0.19292889"/>
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                           xFract="-0.01371327"
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                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a68" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27238"
                           xFract="0.50620616"
                           y3="4.2325"
                           yFract="0.50148104"
                           z3="9.79601"
                           zFract="0.44086454"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34314"
                           xFract="0.75155687"
                           y3="4.21977"
                           yFract="0.49997275"
                           z3="4.19991"
                           zFract="0.18901485"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0027"
                           xFract="0.00031991"
                           y3="2.1224"
                           yFract="0.25146919"
                           z3="4.27874"
                           zFract="0.19256256"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22249"
                           xFract="0.50029502"
                           y3="6.33291"
                           yFract="0.75034479"
                           z3="4.17713"
                           zFract="0.18798965"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34093"
                           xFract="0.75129502"
                           y3="-0.00061"
                           yFract="-0.00007227"
                           z3="8.46803"
                           zFract="0.38109946"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30691"
                           xFract="0.74726422"
                           y3="6.3308"
                           yFract="0.75009479"
                           z3="6.38283"
                           zFract="0.28725608"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21422"
                           xFract="0.49931517"
                           y3="0.01571"
                           yFract="0.00186137"
                           z3="6.36136"
                           zFract="0.28628983"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.57483"
                           xFract="0.77900829"
                           y3="4.24472"
                           yFract="0.50292891"
                           z3="8.44358"
                           zFract="0.3799991"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12397"
                           xFract="0.25165521"
                           y3="6.37472"
                           yFract="0.75529858"
                           z3="6.37151"
                           zFract="0.28674662"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19751"
                           xFract="0.49733531"
                           y3="2.09713"
                           yFract="0.24847512"
                           z3="4.20588"
                           zFract="0.18928353"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31023"
                           xFract="0.74765758"
                           y3="2.12819"
                           yFract="0.25215521"
                           z3="6.38285"
                           zFract="0.28725698"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21877"
                           xFract="0.49985427"
                           y3="4.22884"
                           yFract="0.50104739"
                           z3="6.25557"
                           zFract="0.2815288"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02174"
                           xFract="-0.00257583"
                           y3="4.24405"
                           yFract="0.50284953"
                           z3="6.36586"
                           zFract="0.28649235"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00098"
                           xFract="0.00011611"
                           y3="6.36658"
                           yFract="0.75433412"
                           z3="8.73356"
                           zFract="0.3930495"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10261"
                           xFract="0.24912441"
                           y3="0.00869"
                           yFract="0.00102962"
                           z3="8.63239"
                           zFract="0.3884964"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1023"
                           xFract="0.24908768"
                           y3="-0.00241"
                           yFract="-0.00028555"
                           z3="4.18586"
                           zFract="0.18838254"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2231"
                           xFract="0.5003673"
                           y3="2.01092"
                           yFract="0.23826066"
                           z3="8.60206"
                           zFract="0.38713141"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14779"
                           xFract="0.25447749"
                           y3="2.08989"
                           yFract="0.2476173"
                           z3="6.4125"
                           zFract="0.28859136"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22317"
                           xFract="0.50037559"
                           y3="6.43174"
                           yFract="0.7620545"
                           z3="8.60252"
                           zFract="0.38715212"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00662"
                           xFract="0.00078436"
                           y3="2.09856"
                           yFract="0.24864455"
                           z3="8.56788"
                           zFract="0.38559316"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97625"
                           xFract="0.23415284"
                           y3="4.25561"
                           yFract="0.50421919"
                           z3="8.48559"
                           zFract="0.38188974"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32135"
                           xFract="0.74897512"
                           y3="0.01366"
                           yFract="0.00161848"
                           z3="4.26463"
                           zFract="0.19192754"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0846"
                           xFract="0.24699052"
                           y3="4.19878"
                           yFract="0.49748578"
                           z3="4.24442"
                           zFract="0.191018"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0180"
                           xFract="-0.0021327"
                           y3="6.32875"
                           yFract="0.7498519"
                           z3="4.23653"
                           zFract="0.19066292"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0485"
                           xFract="0.00574645"
                           y3="-0.01707"
                           yFract="-0.00202251"
                           z3="6.4179"
                           zFract="0.28883438"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03617"
                           xFract="-0.00428555"
                           y3="2.18106"
                           yFract="0.25841943"
                           z3="6.40249"
                           zFract="0.28814086"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14178"
                           xFract="0.2537654"
                           y3="-0.03712"
                           yFract="-0.0043981"
                           z3="6.16796"
                           zFract="0.27758596"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.11492"
                           xFract="-0.01361611"
                           y3="0.02459"
                           yFract="0.00291351"
                           z3="4.28706"
                           zFract="0.19293699"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.01377607"
                           y3="-0.04433"
                           yFract="-0.00525237"
                           z3="8.53947"
                           zFract="0.38431458"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24736611"
                           y3="2.11755"
                           yFract="0.25089455"
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                           xFract="0.25085071"
                           y3="2.01636"
                           yFract="0.23890521"
                           z3="8.59432"
                           zFract="0.38678308"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.25471327"
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                           zFract="0.282027"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74681043"
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                           xFract="0.7500"
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                           y3="2.16856"
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                           xFract="0.74926422"
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                           yFract="0.25039929"
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                           zFract="0.38392034"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="-0.00040284"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.26006872"
                           y3="4.31752"
                           yFract="0.5115545"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.00136256"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.75">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50621919"
                           y3="4.23279"
                           yFract="0.5015154"
                           z3="9.79833"
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                           yFract="0.49996919"
                           z3="4.19983"
                           zFract="0.18901125"/>
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                           xFract="0.00033294"
                           y3="2.12284"
                           yFract="0.25152133"
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                           xFract="0.5000"
                           y3="4.2200"
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                           y3="6.33347"
                           yFract="0.75041114"
                           z3="4.17728"
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                           xFract="0.75129384"
                           y3="-0.00073"
                           yFract="-0.00008649"
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                           zFract="0.38111881"/>
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                           xFract="0.74725474"
                           y3="6.33079"
                           yFract="0.7500936"
                           z3="6.38297"
                           zFract="0.28726238"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.49932227"
                           y3="0.01592"
                           yFract="0.00188626"
                           z3="6.36142"
                           zFract="0.28629253"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.77923697"
                           y3="4.24492"
                           yFract="0.50295261"
                           z3="8.44301"
                           zFract="0.37997345"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.12394"
                           xFract="0.25165166"
                           y3="6.37517"
                           yFract="0.7553519"
                           z3="6.37189"
                           zFract="0.28676373"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.4973519"
                           y3="2.0970"
                           yFract="0.24845972"
                           z3="4.20588"
                           zFract="0.18928353"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.74764455"
                           y3="2.12823"
                           yFract="0.25215995"
                           z3="6.38306"
                           zFract="0.28726643"/>
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                           xFract="0.49984123"
                           y3="4.22892"
                           yFract="0.50105687"
                           z3="6.25616"
                           zFract="0.28155536"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="-0.00250829"
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                           yFract="0.50285782"
                           z3="6.3659"
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                           xFract="0.00014455"
                           y3="6.36674"
                           yFract="0.75435308"
                           z3="8.73394"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="0.00882"
                           yFract="0.00104502"
                           z3="8.63309"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24909479"
                           y3="-0.00233"
                           yFract="-0.00027607"
                           z3="4.18593"
                           zFract="0.18838569"/>
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                           xFract="0.50035545"
                           y3="2.01139"
                           yFract="0.23831635"
                           z3="8.60241"
                           zFract="0.38714716"/>
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                           id="a29"
                           x3="2.14772"
                           xFract="0.25446919"
                           y3="2.08988"
                           yFract="0.24761611"
                           z3="6.41282"
                           zFract="0.28860576"/>
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                           xFract="0.50034597"
                           y3="6.43202"
                           yFract="0.76208768"
                           z3="8.60272"
                           zFract="0.38716112"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00081635"
                           y3="2.09844"
                           yFract="0.24863033"
                           z3="8.56827"
                           zFract="0.38561071"/>
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                           y3="4.25567"
                           yFract="0.5042263"
                           z3="8.48671"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74873697"
                           y3="0.01375"
                           yFract="0.00162915"
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                           zFract="0.19193789"/>
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                           xFract="0.24699171"
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.2725"
                           xFract="0.50622038"
                           y3="4.2328"
                           yFract="0.50151659"
                           z3="9.79846"
                           zFract="0.4409748"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34323"
                           xFract="0.75156754"
                           y3="4.21974"
                           yFract="0.49996919"
                           z3="4.19983"
                           zFract="0.18901125"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00281"
                           xFract="0.00033294"
                           y3="2.12286"
                           yFract="0.2515237"
                           z3="4.27893"
                           zFract="0.19257111"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22288"
                           xFract="0.50034123"
                           y3="6.3335"
                           yFract="0.75041469"
                           z3="4.17728"
                           zFract="0.1879964"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34092"
                           xFract="0.75129384"
                           y3="-0.00074"
                           yFract="-0.00008768"
                           z3="8.46848"
                           zFract="0.38111971"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30682"
                           xFract="0.74725355"
                           y3="6.33079"
                           yFract="0.7500936"
                           z3="6.38298"
                           zFract="0.28726283"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21429"
                           xFract="0.49932346"
                           y3="0.01593"
                           yFract="0.00188744"
                           z3="6.36142"
                           zFract="0.28629253"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.57686"
                           xFract="0.77924882"
                           y3="4.24493"
                           yFract="0.50295379"
                           z3="8.44298"
                           zFract="0.3799721"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12394"
                           xFract="0.25165166"
                           y3="6.37519"
                           yFract="0.75535427"
                           z3="6.37191"
                           zFract="0.28676463"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19766"
                           xFract="0.49735308"
                           y3="2.09699"
                           yFract="0.24845853"
                           z3="4.20588"
                           zFract="0.18928353"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31012"
                           xFract="0.74764455"
                           y3="2.12823"
                           yFract="0.25215995"
                           z3="6.38307"
                           zFract="0.28726688"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21865"
                           xFract="0.49984005"
                           y3="4.22892"
                           yFract="0.50105687"
                           z3="6.25619"
                           zFract="0.28155671"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02114"
                           xFract="-0.00250474"
                           y3="4.24412"
                           yFract="0.50285782"
                           z3="6.3659"
                           zFract="0.28649415"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00123"
                           xFract="0.00014573"
                           y3="6.36674"
                           yFract="0.75435308"
                           z3="8.73396"
                           zFract="0.39306751"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10274"
                           xFract="0.24913981"
                           y3="0.00883"
                           yFract="0.00104621"
                           z3="8.63313"
                           zFract="0.3885297"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10236"
                           xFract="0.24909479"
                           y3="-0.00233"
                           yFract="-0.00027607"
                           z3="4.18594"
                           zFract="0.18838614"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22299"
                           xFract="0.50035427"
                           y3="2.01141"
                           yFract="0.23831872"
                           z3="8.60243"
                           zFract="0.38714806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14772"
                           xFract="0.25446919"
                           y3="2.08988"
                           yFract="0.24761611"
                           z3="6.41283"
                           zFract="0.28860621"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22291"
                           xFract="0.50034479"
                           y3="6.43203"
                           yFract="0.76208886"
                           z3="8.60273"
                           zFract="0.38716157"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00691"
                           xFract="0.00081872"
                           y3="2.09843"
                           yFract="0.24862915"
                           z3="8.5683"
                           zFract="0.38561206"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97612"
                           xFract="0.23413744"
                           y3="4.25567"
                           yFract="0.5042263"
                           z3="8.48677"
                           zFract="0.38194284"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31923"
                           xFract="0.74872393"
                           y3="0.01376"
                           yFract="0.00163033"
                           z3="4.26487"
                           zFract="0.19193834"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08461"
                           xFract="0.24699171"
                           y3="4.1987"
                           yFract="0.4974763"
                           z3="4.24451"
                           zFract="0.19102205"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01791"
                           xFract="-0.00212204"
                           y3="6.32859"
                           yFract="0.74983294"
                           z3="4.23677"
                           zFract="0.19067372"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04873"
                           xFract="0.0057737"
                           y3="-0.01714"
                           yFract="-0.00203081"
                           z3="6.41847"
                           zFract="0.28886004"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.0361"
                           xFract="-0.00427725"
                           y3="2.18136"
                           yFract="0.25845498"
                           z3="6.40268"
                           zFract="0.28814941"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14127"
                           xFract="0.25370498"
                           y3="-0.03713"
                           yFract="-0.00439929"
                           z3="6.16777"
                           zFract="0.27757741"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
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                           xFract="-0.01349645"
                           y3="0.02447"
                           yFract="0.00289929"
                           z3="4.28716"
                           zFract="0.19294149"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.11658"
                           xFract="-0.0138128"
                           y3="-0.04484"
                           yFract="-0.0053128"
                           z3="8.53958"
                           zFract="0.38431953"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08754"
                           xFract="0.24733886"
                           y3="2.11793"
                           yFract="0.25093957"
                           z3="4.27227"
                           zFract="0.19227138"/>
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                           x3="2.11693"
                           xFract="0.25082109"
                           y3="2.01543"
                           yFract="0.23879502"
                           z3="8.59446"
                           zFract="0.38678938"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25475"
                           xFract="0.5041173"
                           y3="2.15009"
                           yFract="0.25475"
                           z3="6.26706"
                           zFract="0.2820459"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74681517"
                           y3="-0.00402"
                           yFract="-0.0004763"
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                           zFract="0.28957201"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51222038"
                           y3="0.00732"
                           yFract="0.0008673"
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                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27204"
                           xFract="0.50616588"
                           y3="4.23368"
                           yFract="0.50162085"
                           z3="9.79979"
                           zFract="0.44103465"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34296"
                           xFract="0.75153555"
                           y3="4.21977"
                           yFract="0.49997275"
                           z3="4.19972"
                           zFract="0.1890063"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00275"
                           xFract="0.00032583"
                           y3="2.12334"
                           yFract="0.25158057"
                           z3="4.27951"
                           zFract="0.19259721"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22319"
                           xFract="0.50037796"
                           y3="6.33404"
                           yFract="0.75047867"
                           z3="4.17733"
                           zFract="0.18799865"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34093"
                           xFract="0.75129502"
                           y3="-0.00113"
                           yFract="-0.00013389"
                           z3="8.46941"
                           zFract="0.38116157"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30662"
                           xFract="0.74722986"
                           y3="6.33073"
                           yFract="0.75008649"
                           z3="6.38328"
                           zFract="0.28727633"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2143"
                           xFract="0.49932464"
                           y3="0.01652"
                           yFract="0.00195735"
                           z3="6.36182"
                           zFract="0.28631053"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.58214"
                           xFract="0.77987441"
                           y3="4.24554"
                           yFract="0.50302607"
                           z3="8.44105"
                           zFract="0.37988524"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12403"
                           xFract="0.25166232"
                           y3="6.37606"
                           yFract="0.75545735"
                           z3="6.37264"
                           zFract="0.28679748"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19779"
                           xFract="0.49736848"
                           y3="2.09723"
                           yFract="0.24848697"
                           z3="4.20593"
                           zFract="0.18928578"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31017"
                           xFract="0.74765047"
                           y3="2.12852"
                           yFract="0.25219431"
                           z3="6.38365"
                           zFract="0.28729298"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21832"
                           xFract="0.49980095"
                           y3="4.22911"
                           yFract="0.50107938"
                           z3="6.25771"
                           zFract="0.28162511"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01935"
                           xFract="-0.00229265"
                           y3="4.24434"
                           yFract="0.50288389"
                           z3="6.36613"
                           zFract="0.2865045"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00194"
                           xFract="0.00022986"
                           y3="6.36729"
                           yFract="0.75441825"
                           z3="8.73475"
                           zFract="0.39310306"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10315"
                           xFract="0.24918839"
                           y3="0.00911"
                           yFract="0.00107938"
                           z3="8.6352"
                           zFract="0.38862286"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10223"
                           xFract="0.24907938"
                           y3="-0.00228"
                           yFract="-0.00027014"
                           z3="4.18592"
                           zFract="0.18838524"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22275"
                           xFract="0.50032583"
                           y3="2.01254"
                           yFract="0.23845261"
                           z3="8.60297"
                           zFract="0.38717237"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14757"
                           xFract="0.25445142"
                           y3="2.08969"
                           yFract="0.2475936"
                           z3="6.41359"
                           zFract="0.28864041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22223"
                           xFract="0.50026422"
                           y3="6.43258"
                           yFract="0.76215403"
                           z3="8.60307"
                           zFract="0.38717687"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00743"
                           xFract="0.00088033"
                           y3="2.09774"
                           yFract="0.24854739"
                           z3="8.56911"
                           zFract="0.38564851"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97567"
                           xFract="0.23408412"
                           y3="4.2559"
                           yFract="0.50425355"
                           z3="8.48918"
                           zFract="0.38205131"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31824"
                           xFract="0.74860664"
                           y3="0.01415"
                           yFract="0.00167654"
                           z3="4.26565"
                           zFract="0.19197345"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08497"
                           xFract="0.24703436"
                           y3="4.19859"
                           yFract="0.49746327"
                           z3="4.24486"
                           zFract="0.1910378"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01778"
                           xFract="-0.00210664"
                           y3="6.32852"
                           yFract="0.74982464"
                           z3="4.23745"
                           zFract="0.19070432"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04893"
                           xFract="0.00579739"
                           y3="-0.01745"
                           yFract="-0.00206754"
                           z3="6.41941"
                           zFract="0.28890234"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03589"
                           xFract="-0.00425237"
                           y3="2.18249"
                           yFract="0.25858886"
                           z3="6.40333"
                           zFract="0.28817867"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14038"
                           xFract="0.25359953"
                           y3="-0.03693"
                           yFract="-0.00437559"
                           z3="6.1671"
                           zFract="0.27754725"/>
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                           id="a46"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.11382"
                           xFract="-0.01348578"
                           y3="0.02424"
                           yFract="0.00287204"
                           z3="4.28753"
                           zFract="0.19295815"/>
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                           id="a48"
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                           xFract="-0.01394905"
                           y3="-0.0462"
                           yFract="-0.00547393"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.80">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50608412"
                           y3="4.23499"
                           yFract="0.50177607"
                           z3="9.80178"
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                           xFract="0.75148815"
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                           yFract="0.49997749"
                           z3="4.19956"
                           zFract="0.1889991"/>
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                           xFract="0.00031517"
                           y3="2.12405"
                           yFract="0.25166469"
                           z3="4.28039"
                           zFract="0.19263681"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22365"
                           xFract="0.50043246"
                           y3="6.33484"
                           yFract="0.75057346"
                           z3="4.17741"
                           zFract="0.18800225"/>
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                           x3="6.34095"
                           xFract="0.75129739"
                           y3="-0.00171"
                           yFract="-0.00020261"
                           z3="8.47082"
                           zFract="0.38122502"/>
                     <atom elementType="Ni"
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                           x3="6.30633"
                           xFract="0.7471955"
                           y3="6.33064"
                           yFract="0.75007583"
                           z3="6.38372"
                           zFract="0.28729613"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21432"
                           xFract="0.49932701"
                           y3="0.0174"
                           yFract="0.00206161"
                           z3="6.36242"
                           zFract="0.28633753"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.59006"
                           xFract="0.7808128"
                           y3="4.24646"
                           yFract="0.50313507"
                           z3="8.43815"
                           zFract="0.37975473"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12415"
                           xFract="0.25167654"
                           y3="6.37737"
                           yFract="0.75561256"
                           z3="6.37373"
                           zFract="0.28684653"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19799"
                           xFract="0.49739218"
                           y3="2.09759"
                           yFract="0.24852962"
                           z3="4.20599"
                           zFract="0.18928848"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31025"
                           xFract="0.74765995"
                           y3="2.12895"
                           yFract="0.25224526"
                           z3="6.38453"
                           zFract="0.28733258"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21784"
                           xFract="0.49974408"
                           y3="4.22939"
                           yFract="0.50111256"
                           z3="6.25999"
                           zFract="0.28172772"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
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                           xFract="-0.00197512"
                           y3="4.24466"
                           yFract="0.5029218"
                           z3="6.36648"
                           zFract="0.28652025"/>
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                           x3="0.00301"
                           xFract="0.00035664"
                           y3="6.3681"
                           yFract="0.75451422"
                           z3="8.73593"
                           zFract="0.39315617"/>
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                           id="a24"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10376"
                           xFract="0.24926066"
                           y3="0.00952"
                           yFract="0.00112796"
                           z3="8.63831"
                           zFract="0.38876283"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.10203"
                           xFract="0.24905569"
                           y3="-0.0022"
                           yFract="-0.00026066"
                           z3="4.1859"
                           zFract="0.18838434"/>
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                           id="a28"
                           x3="4.22238"
                           xFract="0.50028199"
                           y3="2.01424"
                           yFract="0.23865403"
                           z3="8.60378"
                           zFract="0.38720882"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14736"
                           xFract="0.25442654"
                           y3="2.0894"
                           yFract="0.24755924"
                           z3="6.41473"
                           zFract="0.28869172"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22121"
                           xFract="0.50014336"
                           y3="6.43339"
                           yFract="0.76225"
                           z3="8.60358"
                           zFract="0.38719982"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00822"
                           xFract="0.00097393"
                           y3="2.0967"
                           yFract="0.24842417"
                           z3="8.57033"
                           zFract="0.38570342"/>
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                           x3="1.9750"
                           xFract="0.23400474"
                           y3="4.25626"
                           yFract="0.50429621"
                           z3="8.49279"
                           zFract="0.38221377"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74843128"
                           y3="0.01475"
                           yFract="0.00174763"
                           z3="4.26681"
                           zFract="0.19202565"/>
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                           xFract="0.24709953"
                           y3="4.19843"
                           yFract="0.49744431"
                           z3="4.2454"
                           zFract="0.19106211"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00208412"
                           y3="6.32842"
                           yFract="0.7498128"
                           z3="4.23847"
                           zFract="0.19075023"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00583531"
                           y3="-0.01791"
                           yFract="-0.00212204"
                           z3="6.42082"
                           zFract="0.2889658"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00421564"
                           y3="2.18419"
                           yFract="0.25879028"
                           z3="6.40432"
                           zFract="0.28822322"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25344076"
                           y3="-0.03662"
                           yFract="-0.00433886"
                           z3="6.1661"
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                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
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                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a78" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.2696"
                           xFract="0.50587678"
                           y3="4.23805"
                           yFract="0.50213863"
                           z3="9.80549"
                           zFract="0.44129118"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34163"
                           xFract="0.75137796"
                           y3="4.21995"
                           yFract="0.49999408"
                           z3="4.19928"
                           zFract="0.1889865"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00239"
                           xFract="0.00028318"
                           y3="2.12548"
                           yFract="0.25183412"
                           z3="4.28238"
                           zFract="0.19272637"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22452"
                           xFract="0.50053555"
                           y3="6.33635"
                           yFract="0.75075237"
                           z3="4.1777"
                           zFract="0.1880153"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34099"
                           xFract="0.75130213"
                           y3="-0.00307"
                           yFract="-0.00036374"
                           z3="8.47388"
                           zFract="0.38136274"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3056"
                           xFract="0.747109"
                           y3="6.3305"
                           yFract="0.75005924"
                           z3="6.38474"
                           zFract="0.28734203"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2143"
                           xFract="0.49932464"
                           y3="0.01938"
                           yFract="0.00229621"
                           z3="6.36385"
                           zFract="0.28640189"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.60804"
                           xFract="0.78294313"
                           y3="4.24857"
                           yFract="0.50338507"
                           z3="8.43135"
                           zFract="0.37944869"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12455"
                           xFract="0.25172393"
                           y3="6.38025"
                           yFract="0.75595379"
                           z3="6.37613"
                           zFract="0.28695455"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19835"
                           xFract="0.49743483"
                           y3="2.09859"
                           yFract="0.2486481"
                           z3="4.20629"
                           zFract="0.18930198"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31054"
                           xFract="0.74769431"
                           y3="2.12997"
                           yFract="0.25236611"
                           z3="6.38657"
                           zFract="0.28742439"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21665"
                           xFract="0.49960308"
                           y3="4.2301"
                           yFract="0.50119668"
                           z3="6.26509"
                           zFract="0.28195725"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01048"
                           xFract="-0.00124171"
                           y3="4.24537"
                           yFract="0.50300592"
                           z3="6.36719"
                           zFract="0.28655221"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00552"
                           xFract="0.00065403"
                           y3="6.3700"
                           yFract="0.75473934"
                           z3="8.73874"
                           zFract="0.39328263"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10517"
                           xFract="0.24942773"
                           y3="0.01045"
                           yFract="0.00123815"
                           z3="8.64544"
                           zFract="0.38908371"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10153"
                           xFract="0.24899645"
                           y3="-0.00202"
                           yFract="-0.00023934"
                           z3="4.18574"
                           zFract="0.18837714"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22159"
                           xFract="0.50018839"
                           y3="2.01803"
                           yFract="0.23910308"
                           z3="8.60559"
                           zFract="0.38729028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14692"
                           xFract="0.25437441"
                           y3="2.08874"
                           yFract="0.24748104"
                           z3="6.41729"
                           zFract="0.28880693"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21895"
                           xFract="0.49987559"
                           y3="6.43515"
                           yFract="0.76245853"
                           z3="8.60468"
                           zFract="0.38724932"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00989"
                           xFract="0.0011718"
                           y3="2.0941"
                           yFract="0.24811611"
                           z3="8.57305"
                           zFract="0.38582583"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97361"
                           xFract="0.23384005"
                           y3="4.25714"
                           yFract="0.50440047"
                           z3="8.50086"
                           zFract="0.38257696"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31472"
                           xFract="0.74818957"
                           y3="0.01611"
                           yFract="0.00190877"
                           z3="4.26944"
                           zFract="0.19214401"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08682"
                           xFract="0.24725355"
                           y3="4.19818"
                           yFract="0.49741469"
                           z3="4.24661"
                           zFract="0.19111656"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01719"
                           xFract="-0.00203673"
                           y3="6.32832"
                           yFract="0.74980095"
                           z3="4.24073"
                           zFract="0.19085194"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04983"
                           xFract="0.00590403"
                           y3="-0.01893"
                           yFract="-0.00224289"
                           z3="6.42388"
                           zFract="0.28910351"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03491"
                           xFract="-0.00413626"
                           y3="2.1880"
                           yFract="0.25924171"
                           z3="6.40661"
                           zFract="0.28832628"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13622"
                           xFract="0.25310664"
                           y3="-0.03586"
                           yFract="-0.00424882"
                           z3="6.16377"
                           zFract="0.27739739"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.1140"
                           xFract="-0.01350711"
                           y3="0.02319"
                           yFract="0.00274763"
                           z3="4.28946"
                           zFract="0.193045"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.1235"
                           xFract="-0.0146327"
                           y3="-0.05279"
                           yFract="-0.00625474"
                           z3="8.54074"
                           zFract="0.38437174"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24714455"
                           y3="2.12065"
                           yFract="0.25126185"
                           z3="4.2717"
                           zFract="0.19224572"/>
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                           xFract="0.25031754"
                           y3="2.00178"
                           yFract="0.23717773"
                           z3="8.5981"
                           zFract="0.3869532"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50432227"
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                           yFract="0.25516232"
                           z3="6.27197"
                           zFract="0.28226688"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51309834"
                           y3="0.01069"
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                           zFract="0.19111296"/>
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                           xFract="0.51574052"
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                           yFract="-0.0014609"
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                           zFract="0.37961791"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75140877"
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                           yFract="0.25729976"
                           z3="4.24795"
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                           xFract="0.74964336"
                           y3="2.11946"
                           yFract="0.25112085"
                           z3="8.53236"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.0002263"
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                           yFract="0.74453791"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.19107"
                           xFract="0.25960545"
                           y3="4.32319"
                           yFract="0.5122263"
                           z3="6.45895"
                           zFract="0.29068182"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           x3="-0.01693"
                           xFract="-0.00200592"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.83">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50574408"
                           y3="4.23932"
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                           z3="9.80468"
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                           yFract="0.50001185"
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                           y3="2.12546"
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                           z3="4.28307"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="0.75072038"
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                           zFract="0.18803375"/>
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                           zFract="0.38139649"/>
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                           xFract="0.7470628"
                           y3="6.33065"
                           yFract="0.75007701"
                           z3="6.38512"
                           zFract="0.28735914"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.01999"
                           yFract="0.00236848"
                           z3="6.36457"
                           zFract="0.28643429"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.24935"
                           yFract="0.50347749"
                           z3="8.42835"
                           zFract="0.37931368"/>
                     <atom elementType="Mg"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.38105"
                           yFract="0.75604858"
                           z3="6.37681"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49742062"
                           y3="2.09945"
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                           z3="4.2068"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74773815"
                           y3="2.13042"
                           yFract="0.25241943"
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                           xFract="0.49953081"
                           y3="4.23053"
                           yFract="0.50124763"
                           z3="6.26674"
                           zFract="0.2820315"/>
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                           xFract="0.0000"
                           y3="4.2200"
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                           xFract="-0.0009455"
                           y3="4.24557"
                           yFract="0.50302962"
                           z3="6.36724"
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                           z3="8.7401"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.00127844"
                           z3="8.64818"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.18836094"/>
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                           xFract="0.50016706"
                           y3="2.01926"
                           yFract="0.23924882"
                           z3="8.60621"
                           zFract="0.38731818"/>
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                           xFract="0.25437322"
                           y3="2.08849"
                           yFract="0.24745142"
                           z3="6.41816"
                           zFract="0.28884608"/>
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                           xFract="0.49979384"
                           y3="6.43555"
                           yFract="0.76250592"
                           z3="8.60498"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0012109"
                           y3="2.09255"
                           yFract="0.24793246"
                           z3="8.57386"
                           zFract="0.38586229"/>
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                           xFract="0.23382464"
                           y3="4.25768"
                           yFract="0.50446445"
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                           yFract="0.0000"
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
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                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
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                     <bond atomRefs2="a38 a62" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.26779"
                           xFract="0.50566232"
                           y3="4.24011"
                           yFract="0.5023827"
                           z3="9.80419"
                           zFract="0.44123267"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34096"
                           xFract="0.75129858"
                           y3="4.22019"
                           yFract="0.50002251"
                           z3="4.19947"
                           zFract="0.18899505"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00199"
                           xFract="0.00023578"
                           y3="2.12545"
                           yFract="0.25183057"
                           z3="4.2835"
                           zFract="0.19277678"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22429"
                           xFract="0.50050829"
                           y3="6.33591"
                           yFract="0.75070024"
                           z3="4.17836"
                           zFract="0.188045"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34097"
                           xFract="0.75129976"
                           y3="-0.00395"
                           yFract="-0.00046801"
                           z3="8.47509"
                           zFract="0.38141719"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30497"
                           xFract="0.74703436"
                           y3="6.33074"
                           yFract="0.75008768"
                           z3="6.38536"
                           zFract="0.28736994"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21401"
                           xFract="0.49929028"
                           y3="0.02036"
                           yFract="0.00241232"
                           z3="6.36502"
                           zFract="0.28645455"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.61837"
                           xFract="0.78416706"
                           y3="4.24983"
                           yFract="0.50353436"
                           z3="8.42653"
                           zFract="0.37923177"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12523"
                           xFract="0.2518045"
                           y3="6.38155"
                           yFract="0.75610782"
                           z3="6.37723"
                           zFract="0.28700405"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19816"
                           xFract="0.49741232"
                           y3="2.09997"
                           yFract="0.24881161"
                           z3="4.20711"
                           zFract="0.18933888"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31114"
                           xFract="0.7477654"
                           y3="2.1307"
                           yFract="0.25245261"
                           z3="6.38795"
                           zFract="0.2874865"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21566"
                           xFract="0.49948578"
                           y3="4.23079"
                           yFract="0.50127844"
                           z3="6.26774"
                           zFract="0.28207651"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00645"
                           xFract="-0.00076422"
                           y3="4.2457"
                           yFract="0.50304502"
                           z3="6.36727"
                           zFract="0.28655581"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00729"
                           xFract="0.00086374"
                           y3="6.37139"
                           yFract="0.75490403"
                           z3="8.74094"
                           zFract="0.39338164"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10609"
                           xFract="0.24953673"
                           y3="0.0110"
                           yFract="0.00130332"
                           z3="8.64986"
                           zFract="0.38928263"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10103"
                           xFract="0.2489372"
                           y3="-0.00186"
                           yFract="-0.00022038"
                           z3="4.18516"
                           zFract="0.18835104"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2213"
                           xFract="0.50015403"
                           y3="2.0200"
                           yFract="0.23933649"
                           z3="8.60659"
                           zFract="0.38733528"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14691"
                           xFract="0.25437322"
                           y3="2.08834"
                           yFract="0.24743365"
                           z3="6.41869"
                           zFract="0.28886994"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21783"
                           xFract="0.49974289"
                           y3="6.43579"
                           yFract="0.76253436"
                           z3="8.60516"
                           zFract="0.38727093"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01041"
                           xFract="0.00123341"
                           y3="2.0916"
                           yFract="0.24781991"
                           z3="8.57435"
                           zFract="0.38588434"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97341"
                           xFract="0.23381635"
                           y3="4.25801"
                           yFract="0.50450355"
                           z3="8.50495"
                           zFract="0.38276103"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3192"
                           xFract="0.74872038"
                           y3="0.01686"
                           yFract="0.00199763"
                           z3="4.27096"
                           zFract="0.19221242"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08779"
                           xFract="0.24736848"
                           y3="4.1986"
                           yFract="0.49746445"
                           z3="4.24732"
                           zFract="0.19114851"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01714"
                           xFract="-0.00203081"
                           y3="6.32879"
                           yFract="0.74985664"
                           z3="4.24186"
                           zFract="0.19090279"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04965"
                           xFract="0.0058827"
                           y3="-0.01936"
                           yFract="-0.00229384"
                           z3="6.42508"
                           zFract="0.28915752"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03472"
                           xFract="-0.00411374"
                           y3="2.19007"
                           yFract="0.25948697"
                           z3="6.40821"
                           zFract="0.28839829"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13555"
                           xFract="0.25302725"
                           y3="-0.03514"
                           yFract="-0.00416351"
                           z3="6.1622"
                           zFract="0.27732673"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.0138519"
                           y3="0.02294"
                           yFract="0.00271801"
                           z3="4.29054"
                           zFract="0.19309361"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.12651"
                           xFract="-0.01498934"
                           y3="-0.05509"
                           yFract="-0.00652725"
                           z3="8.54157"
                           zFract="0.38440909"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08584"
                           xFract="0.24713744"
                           y3="2.1208"
                           yFract="0.25127962"
                           z3="4.27184"
                           zFract="0.19225203"/>
                     <atom elementType="O"
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                           x3="2.11086"
                           xFract="0.2501019"
                           y3="1.99748"
                           yFract="0.23666825"
                           z3="8.59976"
                           zFract="0.3870279"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.25656"
                           xFract="0.50433175"
                           y3="2.15459"
                           yFract="0.25528318"
                           z3="6.27319"
                           zFract="0.28232178"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.30553"
                           xFract="0.74710071"
                           y3="-0.00058"
                           yFract="-0.00006872"
                           z3="6.44279"
                           zFract="0.28995455"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.3295"
                           xFract="0.51297393"
                           y3="0.01239"
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.26701"
                           xFract="0.50556991"
                           y3="4.24189"
                           yFract="0.5025936"
                           z3="9.80817"
                           zFract="0.44141179"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34039"
                           xFract="0.75123104"
                           y3="4.22048"
                           yFract="0.50005687"
                           z3="4.19997"
                           zFract="0.18901755"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00156"
                           xFract="0.00018483"
                           y3="2.12503"
                           yFract="0.25178081"
                           z3="4.28436"
                           zFract="0.19281548"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22384"
                           xFract="0.50045498"
                           y3="6.33498"
                           yFract="0.75059005"
                           z3="4.1792"
                           zFract="0.18808281"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34085"
                           xFract="0.75128555"
                           y3="-0.0048"
                           yFract="-0.00056872"
                           z3="8.47572"
                           zFract="0.38144554"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30424"
                           xFract="0.74694787"
                           y3="6.33126"
                           yFract="0.75014929"
                           z3="6.38593"
                           zFract="0.28739559"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21368"
                           xFract="0.49925118"
                           y3="0.02117"
                           yFract="0.00250829"
                           z3="6.36609"
                           zFract="0.2865027"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.62828"
                           xFract="0.78534123"
                           y3="4.2510"
                           yFract="0.50367299"
                           z3="8.42178"
                           zFract="0.379018"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12617"
                           xFract="0.25191588"
                           y3="6.38258"
                           yFract="0.75622986"
                           z3="6.37809"
                           zFract="0.28704275"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1978"
                           xFract="0.49736967"
                           y3="2.10149"
                           yFract="0.24899171"
                           z3="4.20825"
                           zFract="0.18939019"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31186"
                           xFract="0.74785071"
                           y3="2.13146"
                           yFract="0.25254265"
                           z3="6.38933"
                           zFract="0.2875486"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21459"
                           xFract="0.499359"
                           y3="4.23165"
                           yFract="0.50138033"
                           z3="6.2699"
                           zFract="0.28217372"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00254"
                           xFract="-0.00030095"
                           y3="4.2459"
                           yFract="0.50306872"
                           z3="6.36702"
                           zFract="0.28654455"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.00922"
                           xFract="0.00109242"
                           y3="6.37281"
                           yFract="0.75507227"
                           z3="8.74353"
                           zFract="0.3934982"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10696"
                           xFract="0.24963981"
                           y3="0.01156"
                           yFract="0.00136967"
                           z3="8.65396"
                           zFract="0.38946715"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10055"
                           xFract="0.24888033"
                           y3="-0.00163"
                           yFract="-0.00019313"
                           z3="4.18427"
                           zFract="0.18831098"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22118"
                           xFract="0.50013981"
                           y3="2.02162"
                           yFract="0.23952844"
                           z3="8.60754"
                           zFract="0.38737804"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14709"
                           xFract="0.25439455"
                           y3="2.08791"
                           yFract="0.2473827"
                           z3="6.4199"
                           zFract="0.28892439"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21698"
                           xFract="0.49964218"
                           y3="6.43614"
                           yFract="0.76257583"
                           z3="8.60554"
                           zFract="0.38728803"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01055"
                           xFract="0.00125"
                           y3="2.08856"
                           yFract="0.24745972"
                           z3="8.5754"
                           zFract="0.38593159"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97359"
                           xFract="0.23383768"
                           y3="4.25904"
                           yFract="0.50462559"
                           z3="8.50847"
                           zFract="0.38291944"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3251"
                           xFract="0.74941943"
                           y3="0.01749"
                           yFract="0.00207227"
                           z3="4.27219"
                           zFract="0.19226778"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08861"
                           xFract="0.24746564"
                           y3="4.19935"
                           yFract="0.49755332"
                           z3="4.24787"
                           zFract="0.19117327"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01722"
                           xFract="-0.00204028"
                           y3="6.32941"
                           yFract="0.74993009"
                           z3="4.24266"
                           zFract="0.19093879"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04924"
                           xFract="0.00583412"
                           y3="-0.01966"
                           yFract="-0.00232938"
                           z3="6.42591"
                           zFract="0.28919487"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03445"
                           xFract="-0.00408175"
                           y3="2.1916"
                           yFract="0.25966825"
                           z3="6.40971"
                           zFract="0.2884658"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13559"
                           xFract="0.25303199"
                           y3="-0.03409"
                           yFract="-0.0040391"
                           z3="6.16066"
                           zFract="0.27725743"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.12048"
                           xFract="-0.01427488"
                           y3="0.02283"
                           yFract="0.00270498"
                           z3="4.29175"
                           zFract="0.19314806"/>
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                           xFract="-0.01536374"
                           y3="-0.05694"
                           yFract="-0.00674645"
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                           yFract="0.2500"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.88">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50553555"
                           y3="4.24254"
                           yFract="0.50267062"
                           z3="9.80963"
                           zFract="0.4414775"/>
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                           xFract="0.75120616"
                           y3="4.22059"
                           yFract="0.50006991"
                           z3="4.20015"
                           zFract="0.18902565"/>
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                           x3="0.0014"
                           xFract="0.00016588"
                           y3="2.12488"
                           yFract="0.25176303"
                           z3="4.28468"
                           zFract="0.19282988"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22368"
                           xFract="0.50043602"
                           y3="6.33464"
                           yFract="0.75054976"
                           z3="4.17951"
                           zFract="0.18809676"/>
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                           x3="6.34081"
                           xFract="0.75128081"
                           y3="-0.00511"
                           yFract="-0.00060545"
                           z3="8.47595"
                           zFract="0.3814559"/>
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                           x3="6.30397"
                           xFract="0.74691588"
                           y3="6.33144"
                           yFract="0.75017062"
                           z3="6.38614"
                           zFract="0.28740504"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21356"
                           xFract="0.49923697"
                           y3="0.02147"
                           yFract="0.00254384"
                           z3="6.36648"
                           zFract="0.28652025"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.63189"
                           xFract="0.78576896"
                           y3="4.25143"
                           yFract="0.50372393"
                           z3="8.42005"
                           zFract="0.37894014"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12651"
                           xFract="0.25195616"
                           y3="6.38295"
                           yFract="0.7562737"
                           z3="6.37841"
                           zFract="0.28705716"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19767"
                           xFract="0.49735427"
                           y3="2.10204"
                           yFract="0.24905687"
                           z3="4.20866"
                           zFract="0.18940864"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31213"
                           xFract="0.7478827"
                           y3="2.13174"
                           yFract="0.25257583"
                           z3="6.38984"
                           zFract="0.28757156"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21419"
                           xFract="0.49931161"
                           y3="4.23197"
                           yFract="0.50141825"
                           z3="6.27069"
                           zFract="0.28220927"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00111"
                           xFract="-0.00013152"
                           y3="4.24597"
                           yFract="0.50307701"
                           z3="6.36692"
                           zFract="0.28654005"/>
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                           id="a23"
                           x3="0.00992"
                           xFract="0.00117536"
                           y3="6.37333"
                           yFract="0.75513389"
                           z3="8.74447"
                           zFract="0.3935405"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="2.10728"
                           xFract="0.24967773"
                           y3="0.01177"
                           yFract="0.00139455"
                           z3="8.65545"
                           zFract="0.3895342"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.10037"
                           xFract="0.248859"
                           y3="-0.00154"
                           yFract="-0.00018246"
                           z3="4.18394"
                           zFract="0.18829613"/>
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                           id="a28"
                           x3="4.22114"
                           xFract="0.50013507"
                           y3="2.02221"
                           yFract="0.23959834"
                           z3="8.60788"
                           zFract="0.38739334"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14716"
                           xFract="0.25440284"
                           y3="2.08775"
                           yFract="0.24736374"
                           z3="6.42034"
                           zFract="0.28894419"/>
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                           id="a30"
                           x3="4.21667"
                           xFract="0.49960545"
                           y3="6.43626"
                           yFract="0.76259005"
                           z3="8.60568"
                           zFract="0.38729433"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.0106"
                           xFract="0.00125592"
                           y3="2.08746"
                           yFract="0.24732938"
                           z3="8.57579"
                           zFract="0.38594914"/>
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                           id="a33"
                           x3="1.97366"
                           xFract="0.23384597"
                           y3="4.25941"
                           yFract="0.50466943"
                           z3="8.50976"
                           zFract="0.3829775"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32725"
                           xFract="0.74967417"
                           y3="0.01772"
                           yFract="0.00209953"
                           z3="4.27264"
                           zFract="0.19228803"/>
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                           x3="2.08891"
                           xFract="0.24750118"
                           y3="4.19963"
                           yFract="0.49758649"
                           z3="4.24806"
                           zFract="0.19118182"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00204384"
                           y3="6.32964"
                           yFract="0.74995735"
                           z3="4.24295"
                           zFract="0.19095185"/>
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                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00581635"
                           y3="-0.01977"
                           yFract="-0.00234242"
                           z3="6.4262"
                           zFract="0.28920792"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00407109"
                           y3="2.19216"
                           yFract="0.2597346"
                           z3="6.41025"
                           zFract="0.2884901"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25303436"
                           y3="-0.0337"
                           yFract="-0.00399289"
                           z3="6.1601"
                           zFract="0.27723222"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.26636"
                           xFract="0.50549289"
                           y3="4.24298"
                           yFract="0.50272275"
                           z3="9.81042"
                           zFract="0.44151305"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3402"
                           xFract="0.75120853"
                           y3="4.22068"
                           yFract="0.50008057"
                           z3="4.20047"
                           zFract="0.18904005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00137"
                           xFract="0.00016232"
                           y3="2.1248"
                           yFract="0.25175355"
                           z3="4.28479"
                           zFract="0.19283483"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2237"
                           xFract="0.50043839"
                           y3="6.33462"
                           yFract="0.75054739"
                           z3="4.17968"
                           zFract="0.18810441"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.34072"
                           xFract="0.75127014"
                           y3="-0.0053"
                           yFract="-0.00062796"
                           z3="8.47583"
                           zFract="0.3814505"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30376"
                           xFract="0.746891"
                           y3="6.33171"
                           yFract="0.75020261"
                           z3="6.38625"
                           zFract="0.28740999"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21352"
                           xFract="0.49923223"
                           y3="0.02163"
                           yFract="0.0025628"
                           z3="6.36652"
                           zFract="0.28652205"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.63461"
                           xFract="0.78609123"
                           y3="4.25169"
                           yFract="0.50375474"
                           z3="8.41894"
                           zFract="0.37889019"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12683"
                           xFract="0.25199408"
                           y3="6.38325"
                           yFract="0.75630924"
                           z3="6.37861"
                           zFract="0.28706616"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19757"
                           xFract="0.49734242"
                           y3="2.10226"
                           yFract="0.24908294"
                           z3="4.20906"
                           zFract="0.18942664"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31224"
                           xFract="0.74789573"
                           y3="2.13195"
                           yFract="0.25260071"
                           z3="6.39019"
                           zFract="0.28758731"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21394"
                           xFract="0.49928199"
                           y3="4.23224"
                           yFract="0.50145024"
                           z3="6.27112"
                           zFract="0.28222862"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00013"
                           xFract="-0.0000154"
                           y3="4.24596"
                           yFract="0.50307583"
                           z3="6.36665"
                           zFract="0.2865279"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01056"
                           xFract="0.00125118"
                           y3="6.37372"
                           yFract="0.75518009"
                           z3="8.74548"
                           zFract="0.39358596"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10747"
                           xFract="0.24970024"
                           y3="0.01199"
                           yFract="0.00142062"
                           z3="8.65637"
                           zFract="0.38957561"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10034"
                           xFract="0.24885545"
                           y3="-0.0014"
                           yFract="-0.00016588"
                           z3="4.1836"
                           zFract="0.18828083"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22116"
                           xFract="0.50013744"
                           y3="2.02251"
                           yFract="0.23963389"
                           z3="8.60813"
                           zFract="0.38740459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14728"
                           xFract="0.25441706"
                           y3="2.08761"
                           yFract="0.24734716"
                           z3="6.42063"
                           zFract="0.28895725"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21651"
                           xFract="0.49958649"
                           y3="6.43634"
                           yFract="0.76259953"
                           z3="8.60574"
                           zFract="0.38729703"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01053"
                           xFract="0.00124763"
                           y3="2.08642"
                           yFract="0.24720616"
                           z3="8.5760"
                           zFract="0.3859586"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9736"
                           xFract="0.23383886"
                           y3="4.25972"
                           yFract="0.50470616"
                           z3="8.51066"
                           zFract="0.383018"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32761"
                           xFract="0.74971682"
                           y3="0.01782"
                           yFract="0.00211137"
                           z3="4.27276"
                           zFract="0.19229343"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08892"
                           xFract="0.24750237"
                           y3="4.19988"
                           yFract="0.49761611"
                           z3="4.24806"
                           zFract="0.19118182"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01734"
                           xFract="-0.0020545"
                           y3="6.32974"
                           yFract="0.74996919"
                           z3="4.24301"
                           zFract="0.19095455"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04904"
                           xFract="0.00581043"
                           y3="-0.01981"
                           yFract="-0.00234716"
                           z3="6.42639"
                           zFract="0.28921647"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.0342"
                           xFract="-0.00405213"
                           y3="2.19232"
                           yFract="0.25975355"
                           z3="6.41053"
                           zFract="0.2885027"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13579"
                           xFract="0.25305569"
                           y3="-0.03333"
                           yFract="-0.00394905"
                           z3="6.1597"
                           zFract="0.27721422"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.12212"
                           xFract="-0.01446919"
                           y3="0.02281"
                           yFract="0.00270261"
                           z3="4.29251"
                           zFract="0.19318227"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.1317"
                           xFract="-0.01560427"
                           y3="-0.05798"
                           yFract="-0.00686967"
                           z3="8.54346"
                           zFract="0.38449415"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24715877"
                           y3="2.12036"
                           yFract="0.25122749"
                           z3="4.2727"
                           zFract="0.19229073"/>
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                           xFract="0.24968246"
                           y3="1.99177"
                           yFract="0.23599171"
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                           zFract="0.38715797"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50422156"
                           y3="2.15607"
                           yFract="0.25545853"
                           z3="6.27464"
                           zFract="0.28238704"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.00053"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75151896"
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                           yFract="0.25755095"
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                           xFract="0.75044905"
                           y3="2.12496"
                           yFract="0.25177251"
                           z3="8.53473"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00020498"
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                           yFract="0.74440166"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.18827"
                           xFract="0.2592737"
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                           yFract="0.51263389"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00205332"
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                           yFract="0.51442062"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.91">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50540521"
                           y3="4.24356"
                           yFract="0.50279147"
                           z3="9.81112"
                           zFract="0.44154455"/>
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                           yFract="0.50009834"
                           z3="4.20122"
                           zFract="0.18907381"/>
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                           xFract="0.00017536"
                           y3="2.12474"
                           yFract="0.25174645"
                           z3="4.28477"
                           zFract="0.19283393"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="4.22397"
                           xFract="0.50047038"
                           y3="6.33493"
                           yFract="0.75058412"
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                           zFract="0.18811116"/>
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                           xFract="0.75124052"
                           y3="-0.00549"
                           yFract="-0.00065047"
                           z3="8.47523"
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                           xFract="0.74685071"
                           y3="6.3323"
                           yFract="0.75027251"
                           z3="6.38634"
                           zFract="0.28741404"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.49923697"
                           y3="0.02177"
                           yFract="0.00257938"
                           z3="6.36617"
                           zFract="0.2865063"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.63866"
                           xFract="0.78657109"
                           y3="4.25197"
                           yFract="0.50378791"
                           z3="8.41759"
                           zFract="0.37882943"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1274"
                           xFract="0.25206161"
                           y3="6.38371"
                           yFract="0.75636374"
                           z3="6.37886"
                           zFract="0.28707741"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.19742"
                           xFract="0.49732464"
                           y3="2.10231"
                           yFract="0.24908886"
                           z3="4.20976"
                           zFract="0.18945815"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7478981"
                           y3="2.13229"
                           yFract="0.252641"
                           z3="6.39066"
                           zFract="0.28760846"/>
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                           xFract="0.49924289"
                           y3="4.23267"
                           yFract="0.50150118"
                           z3="6.27151"
                           zFract="0.28224617"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00013744"
                           y3="4.24587"
                           yFract="0.50306517"
                           z3="6.36595"
                           zFract="0.2864964"/>
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                           xFract="0.00138389"
                           y3="6.37427"
                           yFract="0.75524526"
                           z3="8.74743"
                           zFract="0.39367372"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.24972749"
                           y3="0.01244"
                           yFract="0.00147393"
                           z3="8.6574"
                           zFract="0.38962196"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10044"
                           xFract="0.2488673"
                           y3="-0.00106"
                           yFract="-0.00012559"
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                           zFract="0.18825293"/>
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                           x3="4.22126"
                           xFract="0.50014929"
                           y3="2.02275"
                           yFract="0.23966232"
                           z3="8.60847"
                           zFract="0.38741989"/>
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                           id="a29"
                           x3="2.14757"
                           xFract="0.25445142"
                           y3="2.08734"
                           yFract="0.24731517"
                           z3="6.4210"
                           zFract="0.2889739"/>
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                           x3="4.21637"
                           xFract="0.49956991"
                           y3="6.43641"
                           yFract="0.76260782"
                           z3="8.60575"
                           zFract="0.38729748"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01025"
                           xFract="0.00121445"
                           y3="2.08459"
                           yFract="0.24698934"
                           z3="8.57621"
                           zFract="0.38596805"/>
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                           xFract="0.23381043"
                           y3="4.26022"
                           yFract="0.5047654"
                           z3="8.51192"
                           zFract="0.38307471"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74955332"
                           y3="0.01786"
                           yFract="0.00211611"
                           z3="4.27258"
                           zFract="0.19228533"/>
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                           xFract="0.24746209"
                           y3="4.20032"
                           yFract="0.49766825"
                           z3="4.24784"
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a62" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.26114"
                           xFract="0.50487441"
                           y3="4.24705"
                           yFract="0.50320498"
                           z3="9.81533"
                           zFract="0.44173402"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34236"
                           xFract="0.75146445"
                           y3="4.22174"
                           yFract="0.50020616"
                           z3="4.20572"
                           zFract="0.18927633"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00213"
                           xFract="0.00025237"
                           y3="2.12439"
                           yFract="0.25170498"
                           z3="4.2846"
                           zFract="0.19282628"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22558"
                           xFract="0.50066114"
                           y3="6.3368"
                           yFract="0.75080569"
                           z3="4.18074"
                           zFract="0.18815212"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33899"
                           xFract="0.75106517"
                           y3="-0.00667"
                           yFract="-0.00079028"
                           z3="8.4716"
                           zFract="0.38126013"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30137"
                           xFract="0.74660782"
                           y3="6.33584"
                           yFract="0.75069194"
                           z3="6.38685"
                           zFract="0.28743699"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21376"
                           xFract="0.49926066"
                           y3="0.02261"
                           yFract="0.00267891"
                           z3="6.3641"
                           zFract="0.28641314"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.66294"
                           xFract="0.78944787"
                           y3="4.25369"
                           yFract="0.50399171"
                           z3="8.40948"
                           zFract="0.37846445"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13078"
                           xFract="0.25246209"
                           y3="6.38645"
                           yFract="0.75668839"
                           z3="6.38034"
                           zFract="0.28714401"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19652"
                           xFract="0.49721801"
                           y3="2.1026"
                           yFract="0.24912322"
                           z3="4.21402"
                           zFract="0.18964986"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31238"
                           xFract="0.74791232"
                           y3="2.13433"
                           yFract="0.2528827"
                           z3="6.39347"
                           zFract="0.28773492"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21167"
                           xFract="0.49901303"
                           y3="4.2353"
                           yFract="0.5018128"
                           z3="6.27384"
                           zFract="0.28235104"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00892"
                           xFract="0.00105687"
                           y3="4.2453"
                           yFract="0.50299763"
                           z3="6.36173"
                           zFract="0.28630648"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01841"
                           xFract="0.00218128"
                           y3="6.37761"
                           yFract="0.755641"
                           z3="8.7591"
                           zFract="0.39419892"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10909"
                           xFract="0.24989218"
                           y3="0.01514"
                           yFract="0.00179384"
                           z3="8.6636"
                           zFract="0.38990099"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10106"
                           xFract="0.24894076"
                           y3="0.00093"
                           yFract="0.00011019"
                           z3="4.17922"
                           zFract="0.18808371"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22187"
                           xFract="0.50022156"
                           y3="2.02414"
                           yFract="0.23982701"
                           z3="8.61053"
                           zFract="0.3875126"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1493"
                           xFract="0.2546564"
                           y3="2.08574"
                           yFract="0.24712559"
                           z3="6.42326"
                           zFract="0.28907561"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21555"
                           xFract="0.49947275"
                           y3="6.43683"
                           yFract="0.76265758"
                           z3="8.60581"
                           zFract="0.38730018"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00858"
                           xFract="0.00101659"
                           y3="2.07359"
                           yFract="0.24568602"
                           z3="8.57746"
                           zFract="0.3860243"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97187"
                           xFract="0.23363389"
                           y3="4.26319"
                           yFract="0.5051173"
                           z3="8.51948"
                           zFract="0.38341494"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31795"
                           xFract="0.74857227"
                           y3="0.01811"
                           yFract="0.00214573"
                           z3="4.27154"
                           zFract="0.19223852"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0866"
                           xFract="0.24722749"
                           y3="4.20296"
                           yFract="0.49798104"
                           z3="4.24647"
                           zFract="0.19111026"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01887"
                           xFract="-0.00223578"
                           y3="6.33011"
                           yFract="0.75001303"
                           z3="4.2419"
                           zFract="0.19090459"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04907"
                           xFract="0.00581398"
                           y3="-0.01978"
                           yFract="-0.0023436"
                           z3="6.42784"
                           zFract="0.28928173"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03166"
                           xFract="-0.00375118"
                           y3="2.19126"
                           yFract="0.25962796"
                           z3="6.41208"
                           zFract="0.28857246"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13938"
                           xFract="0.25348104"
                           y3="-0.02864"
                           yFract="-0.00339336"
                           z3="6.15568"
                           zFract="0.2770333"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.01407227"
                           y3="0.02358"
                           yFract="0.00279384"
                           z3="4.29563"
                           zFract="0.19332268"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.01667891"
                           y3="-0.06008"
                           yFract="-0.00711848"
                           z3="8.54846"
                           zFract="0.38471917"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2470936"
                           y3="2.11941"
                           yFract="0.25111493"
                           z3="4.27717"
                           zFract="0.1924919"/>
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                           xFract="0.24862204"
                           y3="1.98778"
                           yFract="0.23551896"
                           z3="8.60813"
                           zFract="0.38740459"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.25119"
                           xFract="0.5036955"
                           y3="2.15862"
                           yFract="0.25576066"
                           z3="6.27657"
                           zFract="0.2824739"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74788626"
                           y3="0.00164"
                           yFract="0.00019431"
                           z3="6.44035"
                           zFract="0.28984473"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51269431"
                           y3="0.01659"
                           yFract="0.00196564"
                           z3="4.25248"
                           zFract="0.19138074"/>
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                           xFract="0.5174064"
                           y3="0.0036"
                           yFract="0.00042654"
                           z3="8.44048"
                           zFract="0.37985959"/>
                     <atom elementType="O"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.26186"
                           xFract="0.50495972"
                           y3="4.24601"
                           yFract="0.50308175"
                           z3="9.81228"
                           zFract="0.44159676"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34179"
                           xFract="0.75139692"
                           y3="4.22152"
                           yFract="0.50018009"
                           z3="4.20454"
                           zFract="0.18922322"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00202"
                           xFract="0.00023934"
                           y3="2.12437"
                           yFract="0.25170261"
                           z3="4.28471"
                           zFract="0.19283123"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22478"
                           xFract="0.50056635"
                           y3="6.33624"
                           yFract="0.75073934"
                           z3="4.18033"
                           zFract="0.18813366"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33931"
                           xFract="0.75110308"
                           y3="-0.00628"
                           yFract="-0.00074408"
                           z3="8.47268"
                           zFract="0.38130873"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3022"
                           xFract="0.74670616"
                           y3="6.33471"
                           yFract="0.75055806"
                           z3="6.38676"
                           zFract="0.28743294"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21374"
                           xFract="0.49925829"
                           y3="0.02242"
                           yFract="0.0026564"
                           z3="6.3649"
                           zFract="0.28644914"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.65661"
                           xFract="0.78869787"
                           y3="4.25333"
                           yFract="0.50394905"
                           z3="8.41196"
                           zFract="0.37857606"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12951"
                           xFract="0.25231161"
                           y3="6.38572"
                           yFract="0.7566019"
                           z3="6.3800"
                           zFract="0.28712871"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19681"
                           xFract="0.49725237"
                           y3="2.10252"
                           yFract="0.24911374"
                           z3="4.21264"
                           zFract="0.18958776"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31231"
                           xFract="0.74790403"
                           y3="2.13374"
                           yFract="0.2528128"
                           z3="6.3926"
                           zFract="0.28769577"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2123"
                           xFract="0.49908768"
                           y3="4.2345"
                           yFract="0.50171801"
                           z3="6.27323"
                           zFract="0.28232358"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00659"
                           xFract="0.00078081"
                           y3="4.24542"
                           yFract="0.50301185"
                           z3="6.36292"
                           zFract="0.28636004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01656"
                           xFract="0.00196209"
                           y3="6.37681"
                           yFract="0.75554621"
                           z3="8.75613"
                           zFract="0.39406526"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10865"
                           xFract="0.24984005"
                           y3="0.01448"
                           yFract="0.00171564"
                           z3="8.66157"
                           zFract="0.38980963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10082"
                           xFract="0.24891232"
                           y3="0.00037"
                           yFract="0.00004384"
                           z3="4.18052"
                           zFract="0.18814221"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22164"
                           xFract="0.50019431"
                           y3="2.02383"
                           yFract="0.23979028"
                           z3="8.60999"
                           zFract="0.3874883"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14864"
                           xFract="0.2545782"
                           y3="2.08631"
                           yFract="0.24719313"
                           z3="6.42276"
                           zFract="0.28905311"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21565"
                           xFract="0.4994846"
                           y3="6.43684"
                           yFract="0.76265877"
                           z3="8.60581"
                           zFract="0.38730018"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00926"
                           xFract="0.00109716"
                           y3="2.07677"
                           yFract="0.2460628"
                           z3="8.57719"
                           zFract="0.38601215"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.97157"
                           xFract="0.23359834"
                           y3="4.2622"
                           yFract="0.5050"
                           z3="8.51767"
                           zFract="0.38333348"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3206"
                           xFract="0.74888626"
                           y3="0.01805"
                           yFract="0.00213863"
                           z3="4.27167"
                           zFract="0.19224437"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08724"
                           xFract="0.24730332"
                           y3="4.20207"
                           yFract="0.49787559"
                           z3="4.24686"
                           zFract="0.19112781"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01852"
                           xFract="-0.00219431"
                           y3="6.33021"
                           yFract="0.75002488"
                           z3="4.24221"
                           zFract="0.19091854"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04928"
                           xFract="0.00583886"
                           y3="-0.01989"
                           yFract="-0.00235664"
                           z3="6.42735"
                           zFract="0.28925968"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.03218"
                           xFract="-0.0038128"
                           y3="2.19134"
                           yFract="0.25963744"
                           z3="6.41145"
                           zFract="0.2885441"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25337559"
                           y3="-0.02992"
                           yFract="-0.00354502"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01416825"
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                           yFract="0.00278081"
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                           zFract="0.19327588"/>
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                           xFract="-0.0163981"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.96">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50481991"
                           y3="4.24641"
                           yFract="0.50312915"
                           z3="9.81083"
                           zFract="0.4415315"/>
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                           xFract="0.75141943"
                           y3="4.22168"
                           yFract="0.50019905"
                           z3="4.20523"
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                           x3="0.00219"
                           xFract="0.00025948"
                           y3="2.1242"
                           yFract="0.25168246"
                           z3="4.28476"
                           zFract="0.19283348"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22463"
                           xFract="0.50054858"
                           y3="6.33646"
                           yFract="0.7507654"
                           z3="4.1803"
                           zFract="0.18813231"/>
                     <atom elementType="Ni"
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                           x3="6.3390"
                           xFract="0.75106635"
                           y3="-0.00638"
                           yFract="-0.00075592"
                           z3="8.47227"
                           zFract="0.38129028"/>
                     <atom elementType="Ni"
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                           x3="6.30219"
                           xFract="0.74670498"
                           y3="6.33502"
                           yFract="0.75059479"
                           z3="6.38689"
                           zFract="0.28743879"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21381"
                           xFract="0.49926659"
                           y3="0.02259"
                           yFract="0.00267654"
                           z3="6.36486"
                           zFract="0.28644734"/>
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                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.66038"
                           xFract="0.78914455"
                           y3="4.25369"
                           yFract="0.50399171"
                           z3="8.41109"
                           zFract="0.3785369"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12961"
                           xFract="0.25232346"
                           y3="6.38612"
                           yFract="0.75664929"
                           z3="6.38029"
                           zFract="0.28714176"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19673"
                           xFract="0.49724289"
                           y3="2.10256"
                           yFract="0.24911848"
                           z3="4.21301"
                           zFract="0.18960441"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31228"
                           xFract="0.74790047"
                           y3="2.13399"
                           yFract="0.25284242"
                           z3="6.39288"
                           zFract="0.28770837"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21214"
                           xFract="0.49906872"
                           y3="4.23478"
                           yFract="0.50175118"
                           z3="6.2736"
                           zFract="0.28234023"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.00746"
                           xFract="0.00088389"
                           y3="4.2453"
                           yFract="0.50299763"
                           z3="6.36237"
                           zFract="0.28633528"/>
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                           id="a23"
                           x3="0.01749"
                           xFract="0.00207227"
                           y3="6.37739"
                           yFract="0.75561493"
                           z3="8.7580"
                           zFract="0.39414941"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10878"
                           xFract="0.24985545"
                           y3="0.01494"
                           yFract="0.00177014"
                           z3="8.66209"
                           zFract="0.38983303"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.10084"
                           xFract="0.24891469"
                           y3="0.00063"
                           yFract="0.00007464"
                           z3="4.18028"
                           zFract="0.18813141"/>
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                           id="a28"
                           x3="4.22166"
                           xFract="0.50019668"
                           y3="2.02409"
                           yFract="0.23982109"
                           z3="8.6103"
                           zFract="0.38750225"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14869"
                           xFract="0.25458412"
                           y3="2.08623"
                           yFract="0.24718365"
                           z3="6.4232"
                           zFract="0.28907291"/>
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                           id="a30"
                           x3="4.21539"
                           xFract="0.49945379"
                           y3="6.43704"
                           yFract="0.76268246"
                           z3="8.60583"
                           zFract="0.38730108"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00927"
                           xFract="0.00109834"
                           y3="2.07541"
                           yFract="0.24590166"
                           z3="8.57744"
                           zFract="0.3860234"/>
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                           id="a33"
                           x3="1.9706"
                           xFract="0.23348341"
                           y3="4.26242"
                           yFract="0.50502607"
                           z3="8.51902"
                           zFract="0.38339424"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31985"
                           xFract="0.74879739"
                           y3="0.01809"
                           yFract="0.00214336"
                           z3="4.27136"
                           zFract="0.19223042"/>
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                           xFract="0.24728318"
                           y3="4.20227"
                           yFract="0.49789929"
                           z3="4.24668"
                           zFract="0.19111971"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00221801"
                           y3="6.33046"
                           yFract="0.7500545"
                           z3="4.24212"
                           zFract="0.19091449"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00586611"
                           y3="-0.01999"
                           yFract="-0.00236848"
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                           zFract="0.28926058"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00376659"
                           y3="2.19102"
                           yFract="0.25959953"
                           z3="6.41136"
                           zFract="0.28854005"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2534218"
                           y3="-0.02954"
                           yFract="-0.0035"
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                           zFract="0.27706616"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01412322"
                           y3="0.02363"
                           yFract="0.00279976"
                           z3="4.29463"
                           zFract="0.19327768"/>
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                           xFract="-0.01649763"
                           y3="-0.06038"
                           yFract="-0.00715403"
                           z3="8.54747"
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                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25795"
                           xFract="0.50449645"
                           y3="4.24738"
                           yFract="0.50324408"
                           z3="9.81141"
                           zFract="0.44155761"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34237"
                           xFract="0.75146564"
                           y3="4.22223"
                           yFract="0.50026422"
                           z3="4.20762"
                           zFract="0.18936184"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00283"
                           xFract="0.00033531"
                           y3="2.12346"
                           yFract="0.25159479"
                           z3="4.28514"
                           zFract="0.19285059"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22339"
                           xFract="0.50040166"
                           y3="6.3369"
                           yFract="0.75081754"
                           z3="4.17989"
                           zFract="0.18811386"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3379"
                           xFract="0.75093602"
                           y3="-0.0066"
                           yFract="-0.00078199"
                           z3="8.47117"
                           zFract="0.38124077"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30283"
                           xFract="0.74678081"
                           y3="6.33555"
                           yFract="0.75065758"
                           z3="6.38743"
                           zFract="0.2874631"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21414"
                           xFract="0.49930569"
                           y3="0.02325"
                           yFract="0.00275474"
                           z3="6.36536"
                           zFract="0.28646985"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.6738"
                           xFract="0.7907346"
                           y3="4.25516"
                           yFract="0.50416588"
                           z3="8.40828"
                           zFract="0.37841044"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12912"
                           xFract="0.2522654"
                           y3="6.38739"
                           yFract="0.75679976"
                           z3="6.38145"
                           zFract="0.28719397"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19654"
                           xFract="0.49722038"
                           y3="2.10281"
                           yFract="0.2491481"
                           z3="4.21373"
                           zFract="0.18963681"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31226"
                           xFract="0.7478981"
                           y3="2.13478"
                           yFract="0.25293602"
                           z3="6.39362"
                           zFract="0.28774167"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21174"
                           xFract="0.49902133"
                           y3="4.23558"
                           yFract="0.50184597"
                           z3="6.27505"
                           zFract="0.28240549"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01005"
                           xFract="0.00119076"
                           y3="4.24482"
                           yFract="0.50294076"
                           z3="6.36053"
                           zFract="0.28625248"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.0206"
                           xFract="0.00244076"
                           y3="6.37983"
                           yFract="0.75590403"
                           z3="8.76504"
                           zFract="0.39446625"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10911"
                           xFract="0.24989455"
                           y3="0.0166"
                           yFract="0.00196682"
                           z3="8.6632"
                           zFract="0.38988299"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10071"
                           xFract="0.24889929"
                           y3="0.00146"
                           yFract="0.00017299"
                           z3="4.18013"
                           zFract="0.18812466"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22159"
                           xFract="0.50018839"
                           y3="2.02532"
                           yFract="0.23996682"
                           z3="8.61148"
                           zFract="0.38755536"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14843"
                           xFract="0.25455332"
                           y3="2.08634"
                           yFract="0.24719668"
                           z3="6.42497"
                           zFract="0.28915257"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21431"
                           xFract="0.49932583"
                           y3="6.43791"
                           yFract="0.76278555"
                           z3="8.60604"
                           zFract="0.38731053"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00972"
                           xFract="0.00115166"
                           y3="2.07105"
                           yFract="0.24538507"
                           z3="8.57845"
                           zFract="0.38606886"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96609"
                           xFract="0.23294905"
                           y3="4.26272"
                           yFract="0.50506161"
                           z3="8.52417"
                           zFract="0.38362601"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3189"
                           xFract="0.74868483"
                           y3="0.01827"
                           yFract="0.00216469"
                           z3="4.27013"
                           zFract="0.19217507"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08683"
                           xFract="0.24725474"
                           y3="4.20258"
                           yFract="0.49793602"
                           z3="4.2462"
                           zFract="0.19109811"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01943"
                           xFract="-0.00230213"
                           y3="6.33172"
                           yFract="0.75020379"
                           z3="4.24199"
                           zFract="0.19090864"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.05065"
                           xFract="0.00600118"
                           y3="-0.02064"
                           yFract="-0.0024455"
                           z3="6.42713"
                           zFract="0.28924977"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03025"
                           xFract="-0.00358412"
                           y3="2.18949"
                           yFract="0.25941825"
                           z3="6.41049"
                           zFract="0.2885009"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14019"
                           xFract="0.25357701"
                           y3="-0.02848"
                           yFract="-0.00337441"
                           z3="6.1555"
                           zFract="0.2770252"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11827"
                           xFract="-0.01401303"
                           y3="0.02434"
                           yFract="0.00288389"
                           z3="4.2940"
                           zFract="0.19324932"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.14172"
                           xFract="-0.01679147"
                           y3="-0.06301"
                           yFract="-0.00746564"
                           z3="8.54825"
                           zFract="0.38470972"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24712204"
                           y3="2.12248"
                           yFract="0.25147867"
                           z3="4.27757"
                           zFract="0.1925099"/>
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                           xFract="0.24815521"
                           y3="1.98814"
                           yFract="0.23556161"
                           z3="8.60894"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50384597"
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                           yFract="0.25571919"
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                           zFract="0.28255761"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25956991"
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                           yFract="0.51269076"
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                           xFract="0.0000"
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                           xFract="0.26336848"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.99">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50400948"
                           y3="4.24882"
                           yFract="0.50341469"
                           z3="9.8123"
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                           y3="4.22305"
                           yFract="0.50036137"
                           z3="4.21121"
                           zFract="0.1895234"/>
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                           xFract="0.00044905"
                           y3="2.12236"
                           yFract="0.25146445"
                           z3="4.2857"
                           zFract="0.19287579"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="4.22153"
                           xFract="0.50018128"
                           y3="6.33757"
                           yFract="0.75089692"
                           z3="4.17929"
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                     <atom elementType="Ni"
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                           x3="6.33623"
                           xFract="0.75073815"
                           y3="-0.00694"
                           yFract="-0.00082227"
                           z3="8.46952"
                           zFract="0.38116652"/>
                     <atom elementType="Ni"
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                           x3="6.30377"
                           xFract="0.74689218"
                           y3="6.33635"
                           yFract="0.75075237"
                           z3="6.38823"
                           zFract="0.2874991"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.49936611"
                           y3="0.02423"
                           yFract="0.00287085"
                           z3="6.36611"
                           zFract="0.2865036"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.69394"
                           xFract="0.79312085"
                           y3="4.25737"
                           yFract="0.50442773"
                           z3="8.40407"
                           zFract="0.37822097"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12838"
                           xFract="0.25217773"
                           y3="6.38929"
                           yFract="0.75702488"
                           z3="6.38319"
                           zFract="0.28727228"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19625"
                           xFract="0.49718602"
                           y3="2.10318"
                           yFract="0.24919194"
                           z3="4.21482"
                           zFract="0.18968587"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74789455"
                           y3="2.13596"
                           yFract="0.25307583"
                           z3="6.39474"
                           zFract="0.28779208"/>
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                           x3="4.21113"
                           xFract="0.49894905"
                           y3="4.23678"
                           yFract="0.50198815"
                           z3="6.27724"
                           zFract="0.28250405"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00165047"
                           y3="4.2441"
                           yFract="0.50285545"
                           z3="6.35778"
                           zFract="0.28612871"/>
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                           x3="0.02527"
                           xFract="0.00299408"
                           y3="6.3835"
                           yFract="0.75633886"
                           z3="8.7756"
                           zFract="0.39494149"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.24995142"
                           y3="0.0191"
                           yFract="0.00226303"
                           z3="8.66488"
                           zFract="0.3899586"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1005"
                           xFract="0.24887441"
                           y3="0.00269"
                           yFract="0.00031872"
                           z3="4.17989"
                           zFract="0.18811386"/>
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                           id="a28"
                           x3="4.2215"
                           xFract="0.50017773"
                           y3="2.02715"
                           yFract="0.24018365"
                           z3="8.61325"
                           zFract="0.38763501"/>
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                           id="a29"
                           x3="2.14805"
                           xFract="0.25450829"
                           y3="2.08651"
                           yFract="0.24721682"
                           z3="6.42762"
                           zFract="0.28927183"/>
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                           x3="4.2127"
                           xFract="0.49913507"
                           y3="6.43922"
                           yFract="0.76294076"
                           z3="8.60634"
                           zFract="0.38732403"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00123223"
                           y3="2.06451"
                           yFract="0.24461019"
                           z3="8.57998"
                           zFract="0.38613771"/>
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                           xFract="0.23214692"
                           y3="4.26318"
                           yFract="0.50511611"
                           z3="8.53189"
                           zFract="0.38397345"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7485154"
                           y3="0.01855"
                           yFract="0.00219787"
                           z3="4.26828"
                           zFract="0.19209181"/>
                     <atom elementType="Zn"
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                           xFract="0.2472109"
                           y3="4.20306"
                           yFract="0.49799289"
                           z3="4.24547"
                           zFract="0.19106526"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00242654"
                           y3="6.3336"
                           yFract="0.75042654"
                           z3="4.2418"
                           zFract="0.19090009"/>
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                           x3="2.1100"
                           xFract="0.2500"
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                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
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                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
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                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
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                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
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                     <bond atomRefs2="a30 a81" order="S"/>
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                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a31 a69" order="S"/>
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                     <bond atomRefs2="a32 a48" order="S"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25363"
                           xFract="0.5039846"
                           y3="4.24918"
                           yFract="0.50345735"
                           z3="9.81692"
                           zFract="0.44180558"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34288"
                           xFract="0.75152607"
                           y3="4.22329"
                           yFract="0.50038981"
                           z3="4.21209"
                           zFract="0.18956301"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00402"
                           xFract="0.0004763"
                           y3="2.12223"
                           yFract="0.25144905"
                           z3="4.28592"
                           zFract="0.19288569"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22093"
                           xFract="0.50011019"
                           y3="6.33752"
                           yFract="0.750891"
                           z3="4.17942"
                           zFract="0.18809271"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33605"
                           xFract="0.75071682"
                           y3="-0.00717"
                           yFract="-0.00084953"
                           z3="8.4693"
                           zFract="0.38115662"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30411"
                           xFract="0.74693246"
                           y3="6.33649"
                           yFract="0.75076896"
                           z3="6.38852"
                           zFract="0.28751215"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21495"
                           xFract="0.49940166"
                           y3="0.02453"
                           yFract="0.0029064"
                           z3="6.36661"
                           zFract="0.2865261"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.70028"
                           xFract="0.79387204"
                           y3="4.25824"
                           yFract="0.50453081"
                           z3="8.40172"
                           zFract="0.37811521"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12785"
                           xFract="0.25211493"
                           y3="6.38943"
                           yFract="0.75704147"
                           z3="6.38394"
                           zFract="0.28730603"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1962"
                           xFract="0.49718009"
                           y3="2.1035"
                           yFract="0.24922986"
                           z3="4.21497"
                           zFract="0.18969262"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31253"
                           xFract="0.74793009"
                           y3="2.13622"
                           yFract="0.25310664"
                           z3="6.39505"
                           zFract="0.28780603"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21096"
                           xFract="0.49892891"
                           y3="4.2372"
                           yFract="0.50203791"
                           z3="6.27843"
                           zFract="0.28255761"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01542"
                           xFract="0.00182701"
                           y3="4.24384"
                           yFract="0.50282464"
                           z3="6.35668"
                           zFract="0.28607921"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02677"
                           xFract="0.0031718"
                           y3="6.3857"
                           yFract="0.75659953"
                           z3="8.77988"
                           zFract="0.39513411"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10973"
                           xFract="0.24996801"
                           y3="0.01988"
                           yFract="0.00235545"
                           z3="8.66532"
                           zFract="0.3899784"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1004"
                           xFract="0.24886256"
                           y3="0.00303"
                           yFract="0.000359"
                           z3="4.18001"
                           zFract="0.18811926"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22152"
                           xFract="0.50018009"
                           y3="2.02824"
                           yFract="0.2403128"
                           z3="8.61386"
                           zFract="0.38766247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1478"
                           xFract="0.25447867"
                           y3="2.08713"
                           yFract="0.24729028"
                           z3="6.42857"
                           zFract="0.28931458"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21227"
                           xFract="0.49908412"
                           y3="6.43945"
                           yFract="0.76296801"
                           z3="8.60646"
                           zFract="0.38732943"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01047"
                           xFract="0.00124052"
                           y3="2.06174"
                           yFract="0.24428199"
                           z3="8.58051"
                           zFract="0.38616157"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.95738"
                           xFract="0.23191706"
                           y3="4.26301"
                           yFract="0.50509597"
                           z3="8.53429"
                           zFract="0.38408146"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31833"
                           xFract="0.7486173"
                           y3="0.01873"
                           yFract="0.00221919"
                           z3="4.26788"
                           zFract="0.19207381"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08671"
                           xFract="0.24724052"
                           y3="4.20322"
                           yFract="0.49801185"
                           z3="4.24547"
                           zFract="0.19106526"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02072"
                           xFract="-0.00245498"
                           y3="6.33423"
                           yFract="0.75050118"
                           z3="4.24173"
                           zFract="0.19089694"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.05279"
                           xFract="0.00625474"
                           y3="-0.0221"
                           yFract="-0.00261848"
                           z3="6.42659"
                           zFract="0.28922547"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02703"
                           xFract="-0.00320261"
                           y3="2.18661"
                           yFract="0.25907701"
                           z3="6.4086"
                           zFract="0.28841584"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1426"
                           xFract="0.25386256"
                           y3="-0.02638"
                           yFract="-0.00312559"
                           z3="6.15403"
                           zFract="0.27695905"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.01383412"
                           y3="0.02588"
                           yFract="0.00306635"
                           z3="4.29229"
                           zFract="0.19317237"/>
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                           xFract="-0.01738626"
                           y3="-0.06895"
                           yFract="-0.00816943"
                           z3="8.54932"
                           zFract="0.38475788"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2471718"
                           y3="2.12709"
                           yFract="0.25202488"
                           z3="4.27957"
                           zFract="0.19259991"/>
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                           xFract="0.24698697"
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                           yFract="0.23549645"
                           z3="8.6123"
                           zFract="0.38759226"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50388863"
                           y3="2.15852"
                           yFract="0.25574882"
                           z3="6.28227"
                           zFract="0.28273042"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74762678"
                           y3="0.00404"
                           yFract="0.00047867"
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                           zFract="0.28963816"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51221682"
                           y3="0.01539"
                           yFract="0.00182346"
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                           zFract="0.19126058"/>
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                           xFract="0.51778436"
                           y3="0.00726"
                           yFract="0.00086019"
                           z3="8.44218"
                           zFract="0.37993609"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.34734"
                           xFract="0.7520545"
                           y3="2.17404"
                           yFract="0.25758768"
                           z3="4.25959"
                           zFract="0.19170072"/>
                     <atom elementType="O"
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                           x3="6.36061"
                           xFract="0.75362678"
                           y3="2.13731"
                           yFract="0.25323578"
                           z3="8.53623"
                           zFract="0.38416877"/>
                     <atom elementType="O"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.24687"
                           xFract="0.50318365"
                           y3="4.25096"
                           yFract="0.50366825"
                           z3="9.81913"
                           zFract="0.44190504"/>
                     <atom elementType="Ni"
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                           x3="6.33999"
                           xFract="0.75118365"
                           y3="4.22446"
                           yFract="0.50052844"
                           z3="4.21365"
                           zFract="0.18963321"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0045"
                           xFract="0.00053318"
                           y3="2.12506"
                           yFract="0.25178436"
                           z3="4.28778"
                           zFract="0.1929694"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21815"
                           xFract="0.49978081"
                           y3="6.33455"
                           yFract="0.7505391"
                           z3="4.18418"
                           zFract="0.18830693"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3387"
                           xFract="0.75103081"
                           y3="-0.00996"
                           yFract="-0.00118009"
                           z3="8.47163"
                           zFract="0.38126148"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30624"
                           xFract="0.74718483"
                           y3="6.33625"
                           yFract="0.75074052"
                           z3="6.39038"
                           zFract="0.28759586"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21797"
                           xFract="0.49975948"
                           y3="0.02583"
                           yFract="0.00306043"
                           z3="6.37177"
                           zFract="0.28675833"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.73805"
                           xFract="0.79834716"
                           y3="4.26552"
                           yFract="0.50539336"
                           z3="8.37575"
                           zFract="0.37694644"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12118"
                           xFract="0.25132464"
                           y3="6.38422"
                           yFract="0.75642417"
                           z3="6.39058"
                           zFract="0.28760486"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19667"
                           xFract="0.49723578"
                           y3="2.1074"
                           yFract="0.24969194"
                           z3="4.21502"
                           zFract="0.18969487"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31884"
                           xFract="0.74867773"
                           y3="2.13666"
                           yFract="0.25315877"
                           z3="6.39626"
                           zFract="0.28786049"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2101"
                           xFract="0.49882701"
                           y3="4.23993"
                           yFract="0.50236137"
                           z3="6.29201"
                           zFract="0.28316877"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02755"
                           xFract="0.00326422"
                           y3="4.24141"
                           yFract="0.50253673"
                           z3="6.34801"
                           zFract="0.28568902"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03546"
                           xFract="0.00420142"
                           y3="6.41059"
                           yFract="0.75954858"
                           z3="8.8157"
                           zFract="0.39674617"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1109"
                           xFract="0.25010664"
                           y3="0.02454"
                           yFract="0.00290758"
                           z3="8.6670"
                           zFract="0.39005401"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0997"
                           xFract="0.24877962"
                           y3="0.00424"
                           yFract="0.00050237"
                           z3="4.18313"
                           zFract="0.18825968"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22246"
                           xFract="0.50029147"
                           y3="2.03991"
                           yFract="0.2416955"
                           z3="8.61731"
                           zFract="0.38781773"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14531"
                           xFract="0.25418365"
                           y3="2.09756"
                           yFract="0.24852607"
                           z3="6.43493"
                           zFract="0.28960081"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21097"
                           xFract="0.49893009"
                           y3="6.4387"
                           yFract="0.76287915"
                           z3="8.60669"
                           zFract="0.38733978"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00863"
                           xFract="0.00102251"
                           y3="2.03712"
                           yFract="0.24136493"
                           z3="8.58388"
                           zFract="0.38631323"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9474"
                           xFract="0.2307346"
                           y3="4.25811"
                           yFract="0.5045154"
                           z3="8.54668"
                           zFract="0.38463906"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.33478"
                           xFract="0.75056635"
                           y3="0.02065"
                           yFract="0.00244668"
                           z3="4.26816"
                           zFract="0.19208641"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09214"
                           xFract="0.24788389"
                           y3="4.20486"
                           yFract="0.49820616"
                           z3="4.24886"
                           zFract="0.19121782"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02063"
                           xFract="-0.00244431"
                           y3="6.3371"
                           yFract="0.75084123"
                           z3="4.24148"
                           zFract="0.19088569"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.05337"
                           xFract="0.00632346"
                           y3="-0.02715"
                           yFract="-0.00321682"
                           z3="6.42496"
                           zFract="0.28915212"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.0206"
                           xFract="-0.00244076"
                           y3="2.18194"
                           yFract="0.2585237"
                           z3="6.40336"
                           zFract="0.28818002"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.14261"
                           xFract="0.25386374"
                           y3="-0.02312"
                           yFract="-0.00273934"
                           z3="6.15659"
                           zFract="0.27707426"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11815"
                           xFract="-0.01399882"
                           y3="0.02984"
                           yFract="0.00353555"
                           z3="4.28281"
                           zFract="0.19274572"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.15467"
                           xFract="-0.01832583"
                           y3="-0.08764"
                           yFract="-0.01038389"
                           z3="8.54375"
                           zFract="0.3845072"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09059"
                           xFract="0.24770024"
                           y3="2.14034"
                           yFract="0.25359479"
                           z3="4.27746"
                           zFract="0.19250495"/>
                     <atom elementType="O"
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                           x3="2.06041"
                           xFract="0.24412441"
                           y3="1.99511"
                           yFract="0.23638744"
                           z3="8.61932"
                           zFract="0.38790819"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
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                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.24833"
                           xFract="0.50335664"
                           y3="4.2504"
                           yFract="0.5036019"
                           z3="9.81533"
                           zFract="0.44173402"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3408"
                           xFract="0.75127962"
                           y3="4.22404"
                           yFract="0.50047867"
                           z3="4.2127"
                           zFract="0.18959046"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00437"
                           xFract="0.00051777"
                           y3="2.12459"
                           yFract="0.25172867"
                           z3="4.28697"
                           zFract="0.19293294"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21918"
                           xFract="0.49990284"
                           y3="6.33583"
                           yFract="0.75069076"
                           z3="4.18243"
                           zFract="0.18822817"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33744"
                           xFract="0.75088152"
                           y3="-0.00919"
                           yFract="-0.00108886"
                           z3="8.47098"
                           zFract="0.38123222"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30556"
                           xFract="0.74710427"
                           y3="6.33645"
                           yFract="0.75076422"
                           z3="6.38967"
                           zFract="0.28756391"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21681"
                           xFract="0.49962204"
                           y3="0.02548"
                           yFract="0.00301896"
                           z3="6.36988"
                           zFract="0.28667327"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.72872"
                           xFract="0.79724171"
                           y3="4.2634"
                           yFract="0.50514218"
                           z3="8.38372"
                           zFract="0.37730513"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12303"
                           xFract="0.25154384"
                           y3="6.38592"
                           yFract="0.75662559"
                           z3="6.38879"
                           zFract="0.2875243"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1966"
                           xFract="0.49722749"
                           y3="2.10611"
                           yFract="0.2495391"
                           z3="4.21517"
                           zFract="0.18970162"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31716"
                           xFract="0.74847867"
                           y3="2.13636"
                           yFract="0.25312322"
                           z3="6.39572"
                           zFract="0.28783618"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2104"
                           xFract="0.49886256"
                           y3="4.2390"
                           yFract="0.50225118"
                           z3="6.28836"
                           zFract="0.2830045"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02426"
                           xFract="0.00287441"
                           y3="4.2420"
                           yFract="0.50260664"
                           z3="6.35048"
                           zFract="0.28580018"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03299"
                           xFract="0.00390877"
                           y3="6.40337"
                           yFract="0.75869313"
                           z3="8.80616"
                           zFract="0.39631683"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11093"
                           xFract="0.25011019"
                           y3="0.02343"
                           yFract="0.00277607"
                           z3="8.66639"
                           zFract="0.39002655"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10008"
                           xFract="0.24882464"
                           y3="0.00388"
                           yFract="0.00045972"
                           z3="4.18237"
                           zFract="0.18822547"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22235"
                           xFract="0.50027844"
                           y3="2.03651"
                           yFract="0.24129265"
                           z3="8.61611"
                           zFract="0.38776373"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14616"
                           xFract="0.25428436"
                           y3="2.09465"
                           yFract="0.24818128"
                           z3="6.43285"
                           zFract="0.2895072"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21137"
                           xFract="0.49897749"
                           y3="6.43914"
                           yFract="0.76293128"
                           z3="8.60642"
                           zFract="0.38732763"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00885"
                           xFract="0.00104858"
                           y3="2.0438"
                           yFract="0.2421564"
                           z3="8.58286"
                           zFract="0.38626733"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.94991"
                           xFract="0.23103199"
                           y3="4.25924"
                           yFract="0.50464929"
                           z3="8.54336"
                           zFract="0.38448965"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32806"
                           xFract="0.74977014"
                           y3="0.02012"
                           yFract="0.00238389"
                           z3="4.26822"
                           zFract="0.19208911"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09056"
                           xFract="0.24769668"
                           y3="4.20454"
                           yFract="0.49816825"
                           z3="4.24777"
                           zFract="0.19116877"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02041"
                           xFract="-0.00241825"
                           y3="6.33584"
                           yFract="0.75069194"
                           z3="4.2415"
                           zFract="0.19088659"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.05312"
                           xFract="0.00629384"
                           y3="-0.02584"
                           yFract="-0.00306161"
                           z3="6.42527"
                           zFract="0.28916607"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02244"
                           xFract="-0.00265877"
                           y3="2.18309"
                           yFract="0.25865995"
                           z3="6.40462"
                           zFract="0.28823672"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14232"
                           xFract="0.25382938"
                           y3="-0.02424"
                           yFract="-0.00287204"
                           z3="6.15601"
                           zFract="0.27704815"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.11663"
                           xFract="-0.01381872"
                           y3="0.0287"
                           yFract="0.00340047"
                           z3="4.2856"
                           zFract="0.19287129"/>
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                           id="a48"
                           x3="-0.15222"
                           xFract="-0.01803555"
                           y3="-0.08209"
                           yFract="-0.0097263"
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                           zFract="0.38457696"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24754265"
                           y3="2.13666"
                           yFract="0.25315877"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50318128"
                           y3="4.25057"
                           yFract="0.50362204"
                           z3="9.81149"
                           zFract="0.44156121"/>
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                           x3="6.34041"
                           xFract="0.75123341"
                           y3="4.22408"
                           yFract="0.50048341"
                           z3="4.21225"
                           zFract="0.18957021"/>
                     <atom elementType="Ni"
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                           x3="0.00443"
                           xFract="0.00052488"
                           y3="2.1254"
                           yFract="0.25182464"
                           z3="4.28685"
                           zFract="0.19292754"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21913"
                           xFract="0.49989692"
                           y3="6.33601"
                           yFract="0.75071209"
                           z3="4.18253"
                           zFract="0.18823267"/>
                     <atom elementType="Ni"
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                           x3="6.33712"
                           xFract="0.7508436"
                           y3="-0.00958"
                           yFract="-0.00113507"
                           z3="8.4713"
                           zFract="0.38124662"/>
                     <atom elementType="Ni"
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                           x3="6.30574"
                           xFract="0.74712559"
                           y3="6.33659"
                           yFract="0.75078081"
                           z3="6.38966"
                           zFract="0.28756346"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21682"
                           xFract="0.49962322"
                           y3="0.02569"
                           yFract="0.00304384"
                           z3="6.36999"
                           zFract="0.28667822"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.73546"
                           xFract="0.79804028"
                           y3="4.26427"
                           yFract="0.50524526"
                           z3="8.38113"
                           zFract="0.37718857"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1221"
                           xFract="0.25143365"
                           y3="6.38553"
                           yFract="0.75657938"
                           z3="6.38977"
                           zFract="0.28756841"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19674"
                           xFract="0.49724408"
                           y3="2.10639"
                           yFract="0.24957227"
                           z3="4.21539"
                           zFract="0.18971152"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31813"
                           xFract="0.7485936"
                           y3="2.13618"
                           yFract="0.2531019"
                           z3="6.39564"
                           zFract="0.28783258"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21035"
                           xFract="0.49885664"
                           y3="4.23915"
                           yFract="0.50226896"
                           z3="6.29039"
                           zFract="0.28309586"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.02605"
                           xFract="0.00308649"
                           y3="4.24156"
                           yFract="0.5025545"
                           z3="6.34937"
                           zFract="0.28575023"/>
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                           id="a23"
                           x3="0.03411"
                           xFract="0.00404147"
                           y3="6.4064"
                           yFract="0.75905213"
                           z3="8.81164"
                           zFract="0.39656346"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11155"
                           xFract="0.25018365"
                           y3="0.02433"
                           yFract="0.0028827"
                           z3="8.66643"
                           zFract="0.39002835"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10022"
                           xFract="0.24884123"
                           y3="0.00402"
                           yFract="0.0004763"
                           z3="4.18293"
                           zFract="0.18825068"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22268"
                           xFract="0.50031754"
                           y3="2.03792"
                           yFract="0.24145972"
                           z3="8.61627"
                           zFract="0.38777093"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14601"
                           xFract="0.25426659"
                           y3="2.09608"
                           yFract="0.24835071"
                           z3="6.43332"
                           zFract="0.28952835"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21124"
                           xFract="0.49896209"
                           y3="6.43933"
                           yFract="0.76295379"
                           z3="8.60618"
                           zFract="0.38731683"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.00821"
                           xFract="0.00097275"
                           y3="2.04019"
                           yFract="0.24172867"
                           z3="8.58322"
                           zFract="0.38628353"/>
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                           id="a33"
                           x3="1.9482"
                           xFract="0.23082938"
                           y3="4.25825"
                           yFract="0.50453199"
                           z3="8.54522"
                           zFract="0.38457336"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.32753"
                           xFract="0.74970735"
                           y3="0.0204"
                           yFract="0.00241706"
                           z3="4.26843"
                           zFract="0.19209856"/>
                     <atom elementType="Zn"
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                           x3="2.09122"
                           xFract="0.24777488"
                           y3="4.20493"
                           yFract="0.49821445"
                           z3="4.24803"
                           zFract="0.19118047"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00237915"
                           y3="6.33564"
                           yFract="0.75066825"
                           z3="4.2414"
                           zFract="0.19088209"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.00629147"
                           y3="-0.02665"
                           yFract="-0.00315758"
                           z3="6.42486"
                           zFract="0.28914761"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a24 a50" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
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                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a28 a58" order="S"/>
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                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.24745"
                           xFract="0.50325237"
                           y3="4.25059"
                           yFract="0.50362441"
                           z3="9.81282"
                           zFract="0.44162106"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3403"
                           xFract="0.75122038"
                           y3="4.22404"
                           yFract="0.50047867"
                           z3="4.21172"
                           zFract="0.18954635"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00444"
                           xFract="0.00052607"
                           y3="2.12584"
                           yFract="0.25187678"
                           z3="4.28653"
                           zFract="0.19291314"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21931"
                           xFract="0.49991825"
                           y3="6.33641"
                           yFract="0.75075948"
                           z3="4.18219"
                           zFract="0.18821737"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33654"
                           xFract="0.75077488"
                           y3="-0.00963"
                           yFract="-0.001141"
                           z3="8.47131"
                           zFract="0.38124707"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3057"
                           xFract="0.74712085"
                           y3="6.33673"
                           yFract="0.75079739"
                           z3="6.38948"
                           zFract="0.28755536"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21648"
                           xFract="0.49958294"
                           y3="0.02575"
                           yFract="0.00305095"
                           z3="6.36959"
                           zFract="0.28666022"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.73861"
                           xFract="0.79841351"
                           y3="4.26445"
                           yFract="0.50526659"
                           z3="8.38128"
                           zFract="0.37719532"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12188"
                           xFract="0.25140758"
                           y3="6.38575"
                           yFract="0.75660545"
                           z3="6.39009"
                           zFract="0.28758281"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1968"
                           xFract="0.49725118"
                           y3="2.10632"
                           yFract="0.24956398"
                           z3="4.21562"
                           zFract="0.18972187"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31843"
                           xFract="0.74862915"
                           y3="2.13602"
                           yFract="0.25308294"
                           z3="6.39542"
                           zFract="0.28782268"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21041"
                           xFract="0.49886374"
                           y3="4.23905"
                           yFract="0.50225711"
                           z3="6.29099"
                           zFract="0.28312286"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02654"
                           xFract="0.00314455"
                           y3="4.24134"
                           yFract="0.50252844"
                           z3="6.34918"
                           zFract="0.28574167"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03437"
                           xFract="0.00407227"
                           y3="6.40697"
                           yFract="0.75911967"
                           z3="8.81342"
                           zFract="0.39664356"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1121"
                           xFract="0.25024882"
                           y3="0.02477"
                           yFract="0.00293483"
                           z3="8.6663"
                           zFract="0.3900225"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1004"
                           xFract="0.24886256"
                           y3="0.00405"
                           yFract="0.00047986"
                           z3="4.18315"
                           zFract="0.18826058"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22293"
                           xFract="0.50034716"
                           y3="2.03811"
                           yFract="0.24148223"
                           z3="8.61609"
                           zFract="0.38776283"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1461"
                           xFract="0.25427725"
                           y3="2.09634"
                           yFract="0.24838152"
                           z3="6.4331"
                           zFract="0.28951845"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21122"
                           xFract="0.49895972"
                           y3="6.43965"
                           yFract="0.76299171"
                           z3="8.6059"
                           zFract="0.38730423"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00775"
                           xFract="0.00091825"
                           y3="2.03902"
                           yFract="0.24159005"
                           z3="8.58321"
                           zFract="0.38628308"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.94754"
                           xFract="0.23075118"
                           y3="4.25781"
                           yFract="0.50447986"
                           z3="8.54593"
                           zFract="0.38460531"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32555"
                           xFract="0.74947275"
                           y3="0.02045"
                           yFract="0.00242299"
                           z3="4.26858"
                           zFract="0.19210531"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09131"
                           xFract="0.24778555"
                           y3="4.20517"
                           yFract="0.49824289"
                           z3="4.2479"
                           zFract="0.19117462"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01977"
                           xFract="-0.00234242"
                           y3="6.33519"
                           yFract="0.75061493"
                           z3="4.24133"
                           zFract="0.19087894"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.05299"
                           xFract="0.00627844"
                           y3="-0.02695"
                           yFract="-0.00319313"
                           z3="6.42457"
                           zFract="0.28913456"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02142"
                           xFract="-0.00253791"
                           y3="2.1819"
                           yFract="0.25851896"
                           z3="6.40314"
                           zFract="0.28817012"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14166"
                           xFract="0.25375118"
                           y3="-0.02419"
                           yFract="-0.00286611"
                           z3="6.15673"
                           zFract="0.27708056"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01351777"
                           y3="0.02926"
                           yFract="0.00346682"
                           z3="4.28444"
                           zFract="0.19281908"/>
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                           xFract="-0.01812796"
                           y3="-0.08435"
                           yFract="-0.00999408"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
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                           xFract="0.75637322"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           x3="2.18544"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.110">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.2509"
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                           z3="9.81159"
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                           yFract="0.75087204"
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                           z3="8.37824"
                           zFract="0.37705851"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="2.13531"
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                           y3="4.23895"
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                           zFract="0.38774797"/>
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                           y3="2.09907"
                           yFract="0.24870498"
                           z3="6.43309"
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                           y3="6.44086"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
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                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.24703"
                           xFract="0.50320261"
                           y3="4.25119"
                           yFract="0.5036955"
                           z3="9.81042"
                           zFract="0.44151305"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33859"
                           xFract="0.75101777"
                           y3="4.22393"
                           yFract="0.50046564"
                           z3="4.20737"
                           zFract="0.18935059"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00468"
                           xFract="0.0005545"
                           y3="2.13056"
                           yFract="0.25243602"
                           z3="4.28427"
                           zFract="0.19281143"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22022"
                           xFract="0.50002607"
                           y3="6.33924"
                           yFract="0.75109479"
                           z3="4.18046"
                           zFract="0.18813951"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33226"
                           xFract="0.75026777"
                           y3="-0.01093"
                           yFract="-0.00129502"
                           z3="8.47225"
                           zFract="0.38128938"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30596"
                           xFract="0.74715166"
                           y3="6.33796"
                           yFract="0.75094313"
                           z3="6.38843"
                           zFract="0.2875081"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21451"
                           xFract="0.49934953"
                           y3="0.02663"
                           yFract="0.00315521"
                           z3="6.36755"
                           zFract="0.28656841"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.77506"
                           xFract="0.80273223"
                           y3="4.26782"
                           yFract="0.50566588"
                           z3="8.37531"
                           zFract="0.37692664"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11817"
                           xFract="0.25096801"
                           y3="6.38601"
                           yFract="0.75663626"
                           z3="6.39459"
                           zFract="0.28778533"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19754"
                           xFract="0.49733886"
                           y3="2.10667"
                           yFract="0.24960545"
                           z3="4.21753"
                           zFract="0.18980783"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32276"
                           xFract="0.74914218"
                           y3="2.13463"
                           yFract="0.25291825"
                           z3="6.39394"
                           zFract="0.28775608"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21067"
                           xFract="0.49889455"
                           y3="4.23885"
                           yFract="0.50223341"
                           z3="6.29989"
                           zFract="0.2835234"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03417"
                           xFract="0.00404858"
                           y3="4.23888"
                           yFract="0.50223697"
                           z3="6.34511"
                           zFract="0.28555851"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03885"
                           xFract="0.00460308"
                           y3="6.41836"
                           yFract="0.76046919"
                           z3="8.83842"
                           zFract="0.39776868"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11694"
                           xFract="0.25082227"
                           y3="0.02972"
                           yFract="0.00352133"
                           z3="8.66564"
                           zFract="0.3899928"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10186"
                           xFract="0.24903555"
                           y3="0.00456"
                           yFract="0.00054028"
                           z3="4.18591"
                           zFract="0.18838479"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22526"
                           xFract="0.50062322"
                           y3="2.0430"
                           yFract="0.24206161"
                           z3="8.61544"
                           zFract="0.38773357"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14621"
                           xFract="0.25429028"
                           y3="2.10169"
                           yFract="0.2490154"
                           z3="6.43309"
                           zFract="0.289518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21076"
                           xFract="0.49890521"
                           y3="6.44202"
                           yFract="0.76327251"
                           z3="8.60366"
                           zFract="0.38720342"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00337"
                           xFract="0.00039929"
                           y3="2.02256"
                           yFract="0.23963981"
                           z3="8.58408"
                           zFract="0.38632223"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93912"
                           xFract="0.22975355"
                           y3="4.25257"
                           yFract="0.503859"
                           z3="8.55506"
                           zFract="0.3850162"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31252"
                           xFract="0.74792891"
                           y3="0.02151"
                           yFract="0.00254858"
                           z3="4.27005"
                           zFract="0.19217147"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09357"
                           xFract="0.24805332"
                           y3="4.2076"
                           yFract="0.49853081"
                           z3="4.24783"
                           zFract="0.19117147"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0171"
                           xFract="-0.00202607"
                           y3="6.3320"
                           yFract="0.75023697"
                           z3="4.24068"
                           zFract="0.19084968"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.05229"
                           xFract="0.0061955"
                           y3="-0.03087"
                           yFract="-0.00365758"
                           z3="6.42176"
                           zFract="0.2890081"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01809"
                           xFract="-0.00214336"
                           y3="2.17757"
                           yFract="0.25800592"
                           z3="6.39765"
                           zFract="0.28792304"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13901"
                           xFract="0.2534372"
                           y3="-0.02448"
                           yFract="-0.00290047"
                           z3="6.15927"
                           zFract="0.27719487"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10336"
                           xFract="-0.01224645"
                           y3="0.03095"
                           yFract="0.00366706"
                           z3="4.28125"
                           zFract="0.19267552"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.15512"
                           xFract="-0.01837915"
                           y3="-0.09089"
                           yFract="-0.01076896"
                           z3="8.54192"
                           zFract="0.38442484"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09116"
                           xFract="0.24776777"
                           y3="2.14608"
                           yFract="0.25427488"
                           z3="4.2746"
                           zFract="0.19237624"/>
                     <atom elementType="O"
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                           x3="2.03904"
                           xFract="0.24159242"
                           y3="2.00238"
                           yFract="0.23724882"
                           z3="8.62643"
                           zFract="0.38822817"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25512"
                           xFract="0.50416114"
                           y3="2.16252"
                           yFract="0.25622275"
                           z3="6.29443"
                           zFract="0.28327768"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.74722393"
                           y3="0.00928"
                           yFract="0.00109953"
                           z3="6.43192"
                           zFract="0.28946535"/>
                     <atom elementType="O"
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                           x3="4.2200"
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.24922"
                           xFract="0.50346209"
                           y3="4.25139"
                           yFract="0.50371919"
                           z3="9.81394"
                           zFract="0.44167147"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33779"
                           xFract="0.75092299"
                           y3="4.22399"
                           yFract="0.50047275"
                           z3="4.20716"
                           zFract="0.18934113"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00462"
                           xFract="0.00054739"
                           y3="2.13034"
                           yFract="0.25240995"
                           z3="4.28343"
                           zFract="0.19277363"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21997"
                           xFract="0.49999645"
                           y3="6.33837"
                           yFract="0.75099171"
                           z3="4.18107"
                           zFract="0.18816697"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33213"
                           xFract="0.75025237"
                           y3="-0.01043"
                           yFract="-0.00123578"
                           z3="8.4718"
                           zFract="0.38126913"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30575"
                           xFract="0.74712678"
                           y3="6.33771"
                           yFract="0.75091351"
                           z3="6.38843"
                           zFract="0.2875081"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21371"
                           xFract="0.49925474"
                           y3="0.02659"
                           yFract="0.00315047"
                           z3="6.36739"
                           zFract="0.28656121"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.78371"
                           xFract="0.80375711"
                           y3="4.26823"
                           yFract="0.50571445"
                           z3="8.3737"
                           zFract="0.37685419"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11807"
                           xFract="0.25095616"
                           y3="6.38627"
                           yFract="0.75666706"
                           z3="6.39562"
                           zFract="0.28783168"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19726"
                           xFract="0.49730569"
                           y3="2.10758"
                           yFract="0.24971327"
                           z3="4.21804"
                           zFract="0.18983078"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32346"
                           xFract="0.74922512"
                           y3="2.13495"
                           yFract="0.25295616"
                           z3="6.3934"
                           zFract="0.28773177"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21097"
                           xFract="0.49893009"
                           y3="4.23917"
                           yFract="0.50227133"
                           z3="6.30173"
                           zFract="0.28360621"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0353"
                           xFract="0.00418246"
                           y3="4.23807"
                           yFract="0.502141"
                           z3="6.34466"
                           zFract="0.28553825"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03976"
                           xFract="0.0047109"
                           y3="6.42332"
                           yFract="0.76105687"
                           z3="8.84322"
                           zFract="0.3979847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11854"
                           xFract="0.25101185"
                           y3="0.03089"
                           yFract="0.00365995"
                           z3="8.66523"
                           zFract="0.38997435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10179"
                           xFract="0.24902725"
                           y3="0.00464"
                           yFract="0.00054976"
                           z3="4.18622"
                           zFract="0.18839874"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22601"
                           xFract="0.50071209"
                           y3="2.04366"
                           yFract="0.24213981"
                           z3="8.61473"
                           zFract="0.38770162"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14602"
                           xFract="0.25426777"
                           y3="2.10193"
                           yFract="0.24904384"
                           z3="6.43235"
                           zFract="0.2894847"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21055"
                           xFract="0.49888033"
                           y3="6.44318"
                           yFract="0.76340995"
                           z3="8.60243"
                           zFract="0.38714806"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00261"
                           xFract="0.00030924"
                           y3="2.01789"
                           yFract="0.23908649"
                           z3="8.58359"
                           zFract="0.38630018"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93685"
                           xFract="0.2294846"
                           y3="4.25121"
                           yFract="0.50369787"
                           z3="8.55763"
                           zFract="0.38513186"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3139"
                           xFract="0.74809242"
                           y3="0.02147"
                           yFract="0.00254384"
                           z3="4.27021"
                           zFract="0.19217867"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09412"
                           xFract="0.24811848"
                           y3="4.20818"
                           yFract="0.49859953"
                           z3="4.24732"
                           zFract="0.19114851"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01655"
                           xFract="-0.0019609"
                           y3="6.3317"
                           yFract="0.75020142"
                           z3="4.24043"
                           zFract="0.19083843"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.05155"
                           xFract="0.00610782"
                           y3="-0.03167"
                           yFract="-0.00375237"
                           z3="6.42059"
                           zFract="0.28895545"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01696"
                           xFract="-0.00200948"
                           y3="2.17659"
                           yFract="0.25788981"
                           z3="6.39536"
                           zFract="0.28781998"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13918"
                           xFract="0.25345735"
                           y3="-0.0241"
                           yFract="-0.00285545"
                           z3="6.15971"
                           zFract="0.27721467"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.10329"
                           xFract="-0.01223815"
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                           yFract="0.00370853"
                           z3="4.2811"
                           zFract="0.19266877"/>
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                           id="a48"
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                           xFract="-0.01849171"
                           y3="-0.09242"
                           yFract="-0.01095024"
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                           zFract="0.38442889"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.115">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50361374"
                           y3="4.25136"
                           yFract="0.50371564"
                           z3="9.81207"
                           zFract="0.44158731"/>
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                           xFract="0.75083057"
                           y3="4.2241"
                           yFract="0.50048578"
                           z3="4.20752"
                           zFract="0.18935734"/>
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                           xFract="0.00053673"
                           y3="2.12942"
                           yFract="0.25230095"
                           z3="4.2826"
                           zFract="0.19273627"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21957"
                           xFract="0.49994905"
                           y3="6.33695"
                           yFract="0.75082346"
                           z3="4.18209"
                           zFract="0.18821287"/>
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                           x3="6.33244"
                           xFract="0.7502891"
                           y3="-0.00957"
                           yFract="-0.00113389"
                           z3="8.47107"
                           zFract="0.38123627"/>
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                           x3="6.3054"
                           xFract="0.74708531"
                           y3="6.33724"
                           yFract="0.75085782"
                           z3="6.38865"
                           zFract="0.287518"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21303"
                           xFract="0.49917417"
                           y3="0.02646"
                           yFract="0.00313507"
                           z3="6.36746"
                           zFract="0.28656436"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.79064"
                           xFract="0.8045782"
                           y3="4.26834"
                           yFract="0.50572749"
                           z3="8.37223"
                           zFract="0.37678803"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11843"
                           xFract="0.25099882"
                           y3="6.38648"
                           yFract="0.75669194"
                           z3="6.39649"
                           zFract="0.28787084"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19683"
                           xFract="0.49725474"
                           y3="2.10869"
                           yFract="0.24984479"
                           z3="4.21847"
                           zFract="0.18985014"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32378"
                           xFract="0.74926303"
                           y3="2.13555"
                           yFract="0.25302725"
                           z3="6.39287"
                           zFract="0.28770792"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21131"
                           xFract="0.49897038"
                           y3="4.23962"
                           yFract="0.50232464"
                           z3="6.30319"
                           zFract="0.28367192"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.03593"
                           xFract="0.00425711"
                           y3="4.23731"
                           yFract="0.50205095"
                           z3="6.34454"
                           zFract="0.28553285"/>
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                           id="a23"
                           x3="0.04044"
                           xFract="0.00479147"
                           y3="6.4285"
                           yFract="0.76167062"
                           z3="8.84646"
                           zFract="0.39813051"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12005"
                           xFract="0.25119076"
                           y3="0.03187"
                           yFract="0.00377607"
                           z3="8.66478"
                           zFract="0.3899541"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10152"
                           xFract="0.24899526"
                           y3="0.0047"
                           yFract="0.00055687"
                           z3="4.18625"
                           zFract="0.18840009"/>
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                           id="a28"
                           x3="4.22665"
                           xFract="0.50078791"
                           y3="2.04401"
                           yFract="0.24218128"
                           z3="8.6138"
                           zFract="0.38765977"/>
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                           id="a29"
                           x3="2.14571"
                           xFract="0.25423104"
                           y3="2.10159"
                           yFract="0.24900355"
                           z3="6.43141"
                           zFract="0.28944239"/>
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                           x3="4.21034"
                           xFract="0.49885545"
                           y3="6.44446"
                           yFract="0.76356161"
                           z3="8.60103"
                           zFract="0.38708506"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00224"
                           xFract="0.0002654"
                           y3="2.01373"
                           yFract="0.2385936"
                           z3="8.58281"
                           zFract="0.38626508"/>
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                           x3="1.93481"
                           xFract="0.22924289"
                           y3="4.25001"
                           yFract="0.50355569"
                           z3="8.55991"
                           zFract="0.38523447"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74847512"
                           y3="0.02126"
                           yFract="0.00251896"
                           z3="4.27019"
                           zFract="0.19217777"/>
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                           xFract="0.24816588"
                           y3="4.20862"
                           yFract="0.49865166"
                           z3="4.24673"
                           zFract="0.19112196"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="6.33171"
                           yFract="0.75020261"
                           z3="4.24017"
                           zFract="0.19082673"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00600474"
                           y3="-0.03223"
                           yFract="-0.00381872"
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                           zFract="0.28890234"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00188152"
                           y3="2.17585"
                           yFract="0.25780213"
                           z3="6.39289"
                           zFract="0.28770882"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.25351896"
                           y3="-0.02349"
                           yFract="-0.00278318"
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                           zFract="0.27722592"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01237441"
                           y3="0.03154"
                           yFract="0.00373697"
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                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25523"
                           xFract="0.50417417"
                           y3="4.25111"
                           yFract="0.50368602"
                           z3="9.80201"
                           zFract="0.44113456"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33516"
                           xFract="0.75061137"
                           y3="4.2244"
                           yFract="0.50052133"
                           z3="4.20924"
                           zFract="0.18943474"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00432"
                           xFract="0.00051185"
                           y3="2.12675"
                           yFract="0.2519846"
                           z3="4.2796"
                           zFract="0.19260126"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2187"
                           xFract="0.49984597"
                           y3="6.33338"
                           yFract="0.75040047"
                           z3="4.18525"
                           zFract="0.18835509"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.33239"
                           xFract="0.75028318"
                           y3="-0.00619"
                           yFract="-0.00073341"
                           z3="8.46831"
                           zFract="0.38111206"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30412"
                           xFract="0.74693365"
                           y3="6.33569"
                           yFract="0.75067417"
                           z3="6.38996"
                           zFract="0.28757696"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21163"
                           xFract="0.49900829"
                           y3="0.02628"
                           yFract="0.00311374"
                           z3="6.36736"
                           zFract="0.28655986"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.8150"
                           xFract="0.80746445"
                           y3="4.26834"
                           yFract="0.50572749"
                           z3="8.36703"
                           zFract="0.37655401"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11971"
                           xFract="0.25115047"
                           y3="6.38659"
                           yFract="0.75670498"
                           z3="6.39973"
                           zFract="0.28801665"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19544"
                           xFract="0.49709005"
                           y3="2.11167"
                           yFract="0.25019787"
                           z3="4.21954"
                           zFract="0.18989829"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32436"
                           xFract="0.74933175"
                           y3="2.13758"
                           yFract="0.25326777"
                           z3="6.39103"
                           zFract="0.28762511"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21238"
                           xFract="0.49909716"
                           y3="4.24131"
                           yFract="0.50252488"
                           z3="6.30915"
                           zFract="0.28394014"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03841"
                           xFract="0.00455095"
                           y3="4.23474"
                           yFract="0.50174645"
                           z3="6.34384"
                           zFract="0.28550135"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.04322"
                           xFract="0.00512085"
                           y3="6.44547"
                           yFract="0.76368128"
                           z3="8.85755"
                           zFract="0.39862961"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12553"
                           xFract="0.25184005"
                           y3="0.03586"
                           yFract="0.00424882"
                           z3="8.66336"
                           zFract="0.38989019"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10073"
                           xFract="0.24890166"
                           y3="0.00492"
                           yFract="0.00058294"
                           z3="4.18591"
                           zFract="0.18838479"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22852"
                           xFract="0.50100948"
                           y3="2.04594"
                           yFract="0.24240995"
                           z3="8.61044"
                           zFract="0.38750855"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1442"
                           xFract="0.25405213"
                           y3="2.10032"
                           yFract="0.24885308"
                           z3="6.42813"
                           zFract="0.28929478"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20977"
                           xFract="0.49878791"
                           y3="6.44926"
                           yFract="0.76413033"
                           z3="8.59599"
                           zFract="0.38685824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0012"
                           xFract="0.00014218"
                           y3="1.99908"
                           yFract="0.23685782"
                           z3="8.57994"
                           zFract="0.38613591"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9284"
                           xFract="0.22848341"
                           y3="4.24553"
                           yFract="0.50302488"
                           z3="8.56798"
                           zFract="0.38559766"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32451"
                           xFract="0.74934953"
                           y3="0.02019"
                           yFract="0.00239218"
                           z3="4.26968"
                           zFract="0.19215482"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09522"
                           xFract="0.24824882"
                           y3="4.20986"
                           yFract="0.49879858"
                           z3="4.24488"
                           zFract="0.1910387"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01503"
                           xFract="-0.00178081"
                           y3="6.33135"
                           yFract="0.75015995"
                           z3="4.23915"
                           zFract="0.19078083"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04768"
                           xFract="0.00564929"
                           y3="-0.03446"
                           yFract="-0.00408294"
                           z3="6.41557"
                           zFract="0.28872952"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01198"
                           xFract="-0.00141943"
                           y3="2.17325"
                           yFract="0.25749408"
                           z3="6.38327"
                           zFract="0.28727588"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14082"
                           xFract="0.25365166"
                           y3="-0.02074"
                           yFract="-0.00245735"
                           z3="6.16079"
                           zFract="0.27726328"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10658"
                           xFract="-0.01262796"
                           y3="0.03182"
                           yFract="0.00377014"
                           z3="4.28166"
                           zFract="0.19269397"/>
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                           id="a48"
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                           xFract="-0.01909716"
                           y3="-0.09631"
                           yFract="-0.01141114"
                           z3="8.54338"
                           zFract="0.38449055"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24774289"
                           y3="2.15095"
                           yFract="0.2548519"
                           z3="4.2696"
                           zFract="0.19215122"/>
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                           xFract="0.23811374"
                           y3="2.01043"
                           yFract="0.23820261"
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                           zFract="0.38864626"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.5036955"
                           y3="2.16408"
                           yFract="0.25640758"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           yFract="0.2500"
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                           xFract="0.7510782"
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                           yFract="0.25294194"
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.25880095"
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                           yFract="0.51242062"
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                           yFract="0.5000"
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                           xFract="0.2500"
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                           xFract="0.26686967"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.118">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50421682"
                           y3="4.25104"
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                           z3="9.80017"
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                           y3="4.2244"
                           yFract="0.50052133"
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                           xFract="0.00051303"
                           y3="2.12678"
                           yFract="0.25198815"
                           z3="4.2794"
                           zFract="0.19259226"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="4.21883"
                           xFract="0.49986137"
                           y3="6.33367"
                           yFract="0.75043483"
                           z3="4.1853"
                           zFract="0.18835734"/>
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                           xFract="0.7502346"
                           y3="-0.00585"
                           yFract="-0.00069313"
                           z3="8.46806"
                           zFract="0.38110081"/>
                     <atom elementType="Ni"
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                           x3="6.30402"
                           xFract="0.7469218"
                           y3="6.33564"
                           yFract="0.75066825"
                           z3="6.39023"
                           zFract="0.28758911"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.4990391"
                           y3="0.02636"
                           yFract="0.00312322"
                           z3="6.36724"
                           zFract="0.28655446"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.81648"
                           xFract="0.80763981"
                           y3="4.26819"
                           yFract="0.50570972"
                           z3="8.36669"
                           zFract="0.3765387"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11979"
                           xFract="0.25115995"
                           y3="6.38637"
                           yFract="0.75667891"
                           z3="6.40001"
                           zFract="0.28802925"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19541"
                           xFract="0.49708649"
                           y3="2.11154"
                           yFract="0.25018246"
                           z3="4.21944"
                           zFract="0.18989379"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32421"
                           xFract="0.74931398"
                           y3="2.13768"
                           yFract="0.25327962"
                           z3="6.39093"
                           zFract="0.28762061"/>
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                           xFract="0.49909953"
                           y3="4.24145"
                           yFract="0.50254147"
                           z3="6.3098"
                           zFract="0.2839694"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00458175"
                           y3="4.23463"
                           yFract="0.50173341"
                           z3="6.34369"
                           zFract="0.2854946"/>
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                           xFract="0.0051564"
                           y3="6.44607"
                           yFract="0.76375237"
                           z3="8.85812"
                           zFract="0.39865527"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.25188744"
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                           yFract="0.00430095"
                           z3="8.66333"
                           zFract="0.38988884"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10075"
                           xFract="0.24890403"
                           y3="0.00494"
                           yFract="0.00058531"
                           z3="4.18574"
                           zFract="0.18837714"/>
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                           xFract="0.50100711"
                           y3="2.04632"
                           yFract="0.24245498"
                           z3="8.61021"
                           zFract="0.3874982"/>
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                           id="a29"
                           x3="2.14397"
                           xFract="0.25402488"
                           y3="2.10022"
                           yFract="0.24884123"
                           z3="6.42794"
                           zFract="0.28928623"/>
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                           x3="4.2098"
                           xFract="0.49879147"
                           y3="6.44965"
                           yFract="0.76417654"
                           z3="8.59565"
                           zFract="0.38684293"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00123"
                           xFract="0.00014573"
                           y3="1.99817"
                           yFract="0.23675"
                           z3="8.57972"
                           zFract="0.38612601"/>
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                           xFract="0.22846919"
                           y3="4.24517"
                           yFract="0.50298223"
                           z3="8.56849"
                           zFract="0.38562061"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74923578"
                           y3="0.02002"
                           yFract="0.00237204"
                           z3="4.2695"
                           zFract="0.19214671"/>
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                           xFract="0.24822393"
                           y3="4.20984"
                           yFract="0.49879621"
                           z3="4.24485"
                           zFract="0.19103735"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00177725"
                           y3="6.33118"
                           yFract="0.75013981"
                           z3="4.23906"
                           zFract="0.19077678"/>
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                           xFract="0.2500"
                           y3="4.2200"
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                     <bond atomRefs2="a15 a50" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
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                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.25989"
                           xFract="0.5047263"
                           y3="4.25111"
                           yFract="0.50368602"
                           z3="9.79758"
                           zFract="0.44093519"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33684"
                           xFract="0.75081043"
                           y3="4.22441"
                           yFract="0.50052251"
                           z3="4.21089"
                           zFract="0.189509"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00441"
                           xFract="0.00052251"
                           y3="2.12706"
                           yFract="0.25202133"
                           z3="4.27849"
                           zFract="0.19255131"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21959"
                           xFract="0.49995142"
                           y3="6.33565"
                           yFract="0.75066943"
                           z3="4.18521"
                           zFract="0.18835329"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32956"
                           xFract="0.74994787"
                           y3="-0.00404"
                           yFract="-0.00047867"
                           z3="8.4669"
                           zFract="0.3810486"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30366"
                           xFract="0.74687915"
                           y3="6.33559"
                           yFract="0.75066232"
                           z3="6.39181"
                           zFract="0.28766022"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21358"
                           xFract="0.49923934"
                           y3="0.02703"
                           yFract="0.00320261"
                           z3="6.36654"
                           zFract="0.28652295"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.82367"
                           xFract="0.80849171"
                           y3="4.26721"
                           yFract="0.5055936"
                           z3="8.3652"
                           zFract="0.37647165"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12004"
                           xFract="0.25118957"
                           y3="6.38511"
                           yFract="0.75652962"
                           z3="6.40134"
                           zFract="0.28808911"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19527"
                           xFract="0.49706991"
                           y3="2.11049"
                           yFract="0.25005806"
                           z3="4.21885"
                           zFract="0.18986724"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32335"
                           xFract="0.74921209"
                           y3="2.13803"
                           yFract="0.25332109"
                           z3="6.39041"
                           zFract="0.28759721"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21233"
                           xFract="0.49909123"
                           y3="4.24204"
                           yFract="0.50261137"
                           z3="6.31326"
                           zFract="0.28412511"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0401"
                           xFract="0.00475118"
                           y3="4.23405"
                           yFract="0.50166469"
                           z3="6.3428"
                           zFract="0.28545455"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.04519"
                           xFract="0.00535427"
                           y3="6.4484"
                           yFract="0.76402844"
                           z3="8.86047"
                           zFract="0.39876103"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12783"
                           xFract="0.25211256"
                           y3="0.03873"
                           yFract="0.00458886"
                           z3="8.6633"
                           zFract="0.38988749"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10087"
                           xFract="0.24891825"
                           y3="0.00505"
                           yFract="0.00059834"
                           z3="4.18482"
                           zFract="0.18833573"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22808"
                           xFract="0.50095735"
                           y3="2.04864"
                           yFract="0.24272986"
                           z3="8.60913"
                           zFract="0.38744959"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1426"
                           xFract="0.25386256"
                           y3="2.09974"
                           yFract="0.24878436"
                           z3="6.4271"
                           zFract="0.28924842"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21003"
                           xFract="0.49881872"
                           y3="6.45178"
                           yFract="0.76442891"
                           z3="8.59401"
                           zFract="0.38676913"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00143"
                           xFract="0.00016943"
                           y3="1.99407"
                           yFract="0.23626422"
                           z3="8.57857"
                           zFract="0.38607426"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92834"
                           xFract="0.2284763"
                           y3="4.24325"
                           yFract="0.50275474"
                           z3="8.57086"
                           zFract="0.38572727"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31739"
                           xFract="0.74850592"
                           y3="0.01905"
                           yFract="0.00225711"
                           z3="4.26835"
                           zFract="0.19209496"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09376"
                           xFract="0.24807583"
                           y3="4.20959"
                           yFract="0.49876659"
                           z3="4.24496"
                           zFract="0.1910423"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01498"
                           xFract="-0.00177488"
                           y3="6.33029"
                           yFract="0.75003436"
                           z3="4.23867"
                           zFract="0.19075923"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04687"
                           xFract="0.00555332"
                           y3="-0.0360"
                           yFract="-0.0042654"
                           z3="6.41502"
                           zFract="0.28870477"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01058"
                           xFract="-0.00125355"
                           y3="2.1722"
                           yFract="0.25736967"
                           z3="6.37739"
                           zFract="0.28701125"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13943"
                           xFract="0.25348697"
                           y3="-0.01835"
                           yFract="-0.00217417"
                           z3="6.16093"
                           zFract="0.27726958"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10281"
                           xFract="-0.01218128"
                           y3="0.0304"
                           yFract="0.0036019"
                           z3="4.28107"
                           zFract="0.19266742"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.01936256"
                           y3="-0.09409"
                           yFract="-0.0111481"
                           z3="8.5424"
                           zFract="0.38444644"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24762085"
                           y3="2.15099"
                           yFract="0.25485664"
                           z3="4.26625"
                           zFract="0.19200045"/>
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                           xFract="0.23745853"
                           y3="2.01001"
                           yFract="0.23815284"
                           z3="8.63741"
                           zFract="0.38872232"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.25064"
                           xFract="0.50363033"
                           y3="2.16396"
                           yFract="0.25639336"
                           z3="6.29775"
                           zFract="0.28342709"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74744313"
                           y3="0.01076"
                           yFract="0.00127488"
                           z3="6.42232"
                           zFract="0.2890333"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51031517"
                           y3="0.01883"
                           yFract="0.00223104"
                           z3="4.24891"
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                           x3="4.37887"
                           xFract="0.51882346"
                           y3="0.05486"
                           yFract="0.0065"
                           z3="8.43919"
                           zFract="0.37980153"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33968"
                           xFract="0.75114692"
                           y3="2.17076"
                           yFract="0.25719905"
                           z3="4.25523"
                           zFract="0.1915045"/>
                     <atom elementType="O"
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                           x3="6.42577"
                           xFract="0.76134716"
                           y3="2.13329"
                           yFract="0.25275948"
                           z3="8.52562"
                           zFract="0.38369127"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.26476"
                           xFract="0.50530332"
                           y3="4.25126"
                           yFract="0.50370379"
                           z3="9.79505"
                           zFract="0.44082133"/>
                     <atom elementType="Ni"
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                           x3="6.33802"
                           xFract="0.75095024"
                           y3="4.22452"
                           yFract="0.50053555"
                           z3="4.21218"
                           zFract="0.18956706"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00435"
                           xFract="0.0005154"
                           y3="2.12689"
                           yFract="0.25200118"
                           z3="4.27751"
                           zFract="0.1925072"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21998"
                           xFract="0.49999763"
                           y3="6.33706"
                           yFract="0.75083649"
                           z3="4.18515"
                           zFract="0.18835059"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32746"
                           xFract="0.74969905"
                           y3="-0.0021"
                           yFract="-0.00024882"
                           z3="8.46597"
                           zFract="0.38100675"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30355"
                           xFract="0.74686611"
                           y3="6.33561"
                           yFract="0.75066469"
                           z3="6.3935"
                           zFract="0.28773627"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21495"
                           xFract="0.49940166"
                           y3="0.02787"
                           yFract="0.00330213"
                           z3="6.36604"
                           zFract="0.28650045"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.83151"
                           xFract="0.80942062"
                           y3="4.2661"
                           yFract="0.50546209"
                           z3="8.36396"
                           zFract="0.37641584"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12021"
                           xFract="0.25120972"
                           y3="6.38425"
                           yFract="0.75642773"
                           z3="6.40257"
                           zFract="0.28814446"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19505"
                           xFract="0.49704384"
                           y3="2.10978"
                           yFract="0.24997393"
                           z3="4.21837"
                           zFract="0.18984563"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32273"
                           xFract="0.74913863"
                           y3="2.13826"
                           yFract="0.25334834"
                           z3="6.38985"
                           zFract="0.28757201"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21231"
                           xFract="0.49908886"
                           y3="4.24251"
                           yFract="0.50266706"
                           z3="6.3166"
                           zFract="0.28427543"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04161"
                           xFract="0.00493009"
                           y3="4.23335"
                           yFract="0.50158175"
                           z3="6.34187"
                           zFract="0.28541269"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.04697"
                           xFract="0.00556517"
                           y3="6.45164"
                           yFract="0.76441232"
                           z3="8.86252"
                           zFract="0.39885329"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12973"
                           xFract="0.25233768"
                           y3="0.04125"
                           yFract="0.00488744"
                           z3="8.66332"
                           zFract="0.38988839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10084"
                           xFract="0.24891469"
                           y3="0.00513"
                           yFract="0.00060782"
                           z3="4.18419"
                           zFract="0.18830738"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22745"
                           xFract="0.5008827"
                           y3="2.05107"
                           yFract="0.24301777"
                           z3="8.60815"
                           zFract="0.38740549"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14118"
                           xFract="0.25369431"
                           y3="2.09926"
                           yFract="0.24872749"
                           z3="6.42625"
                           zFract="0.28921017"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21012"
                           xFract="0.49882938"
                           y3="6.45426"
                           yFract="0.76472275"
                           z3="8.59232"
                           zFract="0.38669307"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00141"
                           xFract="0.00016706"
                           y3="1.99019"
                           yFract="0.2358045"
                           z3="8.57734"
                           zFract="0.3860189"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92832"
                           xFract="0.22847393"
                           y3="4.24114"
                           yFract="0.50250474"
                           z3="8.57335"
                           zFract="0.38583933"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31318"
                           xFract="0.74800711"
                           y3="0.01811"
                           yFract="0.00214573"
                           z3="4.26723"
                           zFract="0.19204455"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09287"
                           xFract="0.24797038"
                           y3="4.20938"
                           yFract="0.49874171"
                           z3="4.24518"
                           zFract="0.19105221"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01504"
                           xFract="-0.00178199"
                           y3="6.32968"
                           yFract="0.74996209"
                           z3="4.23838"
                           zFract="0.19074617"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04619"
                           xFract="0.00547275"
                           y3="-0.03749"
                           yFract="-0.00444194"
                           z3="6.41444"
                           zFract="0.28867867"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00959"
                           xFract="-0.00113626"
                           y3="2.17133"
                           yFract="0.25726659"
                           z3="6.37235"
                           zFract="0.28678443"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13843"
                           xFract="0.25336848"
                           y3="-0.01645"
                           yFract="-0.00194905"
                           z3="6.16078"
                           zFract="0.27726283"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10073"
                           xFract="-0.01193483"
                           y3="0.02903"
                           yFract="0.00343957"
                           z3="4.28033"
                           zFract="0.19263411"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.16576"
                           xFract="-0.01963981"
                           y3="-0.09269"
                           yFract="-0.01098223"
                           z3="8.5413"
                           zFract="0.38439694"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24755687"
                           y3="2.15081"
                           yFract="0.25483531"
                           z3="4.26296"
                           zFract="0.19185239"/>
                     <atom elementType="O"
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                           x3="2.0000"
                           xFract="0.23696682"
                           y3="2.0097"
                           yFract="0.23811611"
                           z3="8.63885"
                           zFract="0.38878713"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.25019"
                           xFract="0.50357701"
                           y3="2.16398"
                           yFract="0.25639573"
                           z3="6.29851"
                           zFract="0.2834613"/>
                     <atom elementType="O"
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                           x3="6.3300"
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                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27063"
                           xFract="0.50599882"
                           y3="4.25162"
                           yFract="0.50374645"
                           z3="9.79322"
                           zFract="0.44073897"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33799"
                           xFract="0.75094668"
                           y3="4.22495"
                           yFract="0.50058649"
                           z3="4.21282"
                           zFract="0.18959586"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00382"
                           xFract="0.00045261"
                           y3="2.1252"
                           yFract="0.25180095"
                           z3="4.27652"
                           zFract="0.19246265"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21901"
                           xFract="0.4998827"
                           y3="6.33619"
                           yFract="0.75073341"
                           z3="4.18523"
                           zFract="0.18835419"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32691"
                           xFract="0.74963389"
                           y3="-0.00013"
                           yFract="-0.0000154"
                           z3="8.46602"
                           zFract="0.381009"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30429"
                           xFract="0.74695379"
                           y3="6.33588"
                           yFract="0.75069668"
                           z3="6.39519"
                           zFract="0.28781233"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21498"
                           xFract="0.49940521"
                           y3="0.02913"
                           yFract="0.00345142"
                           z3="6.36637"
                           zFract="0.2865153"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.84001"
                           xFract="0.81042773"
                           y3="4.26473"
                           yFract="0.50529976"
                           z3="8.36384"
                           zFract="0.37641044"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12008"
                           xFract="0.25119431"
                           y3="6.38489"
                           yFract="0.75650355"
                           z3="6.40316"
                           zFract="0.28817102"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19458"
                           xFract="0.49698815"
                           y3="2.11036"
                           yFract="0.25004265"
                           z3="4.21838"
                           zFract="0.18984608"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32301"
                           xFract="0.7491718"
                           y3="2.13805"
                           yFract="0.25332346"
                           z3="6.38928"
                           zFract="0.28754635"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21244"
                           xFract="0.49910427"
                           y3="4.24248"
                           yFract="0.50266351"
                           z3="6.31891"
                           zFract="0.28437939"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04308"
                           xFract="0.00510427"
                           y3="4.23233"
                           yFract="0.5014609"
                           z3="6.34101"
                           zFract="0.28537399"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.04875"
                           xFract="0.00577607"
                           y3="6.45737"
                           yFract="0.76509123"
                           z3="8.86313"
                           zFract="0.39888074"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13126"
                           xFract="0.25251896"
                           y3="0.0436"
                           yFract="0.00516588"
                           z3="8.66352"
                           zFract="0.38989739"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10031"
                           xFract="0.2488519"
                           y3="0.00511"
                           yFract="0.00060545"
                           z3="4.18462"
                           zFract="0.18832673"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22625"
                           xFract="0.50074052"
                           y3="2.05338"
                           yFract="0.24329147"
                           z3="8.60767"
                           zFract="0.38738389"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13987"
                           xFract="0.2535391"
                           y3="2.09883"
                           yFract="0.24867654"
                           z3="6.42551"
                           zFract="0.28917687"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20974"
                           xFract="0.49878436"
                           y3="6.45746"
                           yFract="0.7651019"
                           z3="8.59075"
                           zFract="0.38662241"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00061"
                           xFract="0.00007227"
                           y3="1.9879"
                           yFract="0.23553318"
                           z3="8.5761"
                           zFract="0.3859631"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92803"
                           xFract="0.22843957"
                           y3="4.23876"
                           yFract="0.50222275"
                           z3="8.57572"
                           zFract="0.38594599"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31653"
                           xFract="0.74840403"
                           y3="0.01748"
                           yFract="0.00207109"
                           z3="4.26645"
                           zFract="0.19200945"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09344"
                           xFract="0.24803791"
                           y3="4.2093"
                           yFract="0.49873223"
                           z3="4.24572"
                           zFract="0.19107651"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01538"
                           xFract="-0.00182227"
                           y3="6.33017"
                           yFract="0.75002014"
                           z3="4.23849"
                           zFract="0.19075113"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04557"
                           xFract="0.00539929"
                           y3="-0.03927"
                           yFract="-0.00465284"
                           z3="6.4135"
                           zFract="0.28863636"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00931"
                           xFract="-0.00110308"
                           y3="2.17072"
                           yFract="0.25719431"
                           z3="6.36807"
                           zFract="0.28659181"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13845"
                           xFract="0.25337085"
                           y3="-0.01529"
                           yFract="-0.00181161"
                           z3="6.15983"
                           zFract="0.27722007"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10303"
                           xFract="-0.01220735"
                           y3="0.0275"
                           yFract="0.00325829"
                           z3="4.27906"
                           zFract="0.19257696"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.16909"
                           xFract="-0.02003436"
                           y3="-0.09348"
                           yFract="-0.01107583"
                           z3="8.53968"
                           zFract="0.38432403"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24763626"
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                           yFract="0.25475"
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                           zFract="0.19166967"/>
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                           yFract="0.23812796"
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                           zFract="0.38884923"/>
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                           yFract="0.2500"
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                           y3="2.1644"
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                           zFract="0.2834613"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.126">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50606043"
                           y3="4.25162"
                           yFract="0.50374645"
                           z3="9.79238"
                           zFract="0.44070117"/>
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                           xFract="0.75094313"
                           y3="4.22499"
                           yFract="0.50059123"
                           z3="4.21288"
                           zFract="0.18959856"/>
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                           xFract="0.00044313"
                           y3="2.1250"
                           yFract="0.25177725"
                           z3="4.2764"
                           zFract="0.19245725"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="4.2189"
                           xFract="0.49986967"
                           y3="6.33605"
                           yFract="0.75071682"
                           z3="4.18526"
                           zFract="0.18835554"/>
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                           xFract="0.74962796"
                           y3="0.00009"
                           yFract="0.00001066"
                           z3="8.46604"
                           zFract="0.3810099"/>
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                           x3="6.30439"
                           xFract="0.74696564"
                           y3="6.3359"
                           yFract="0.75069905"
                           z3="6.39537"
                           zFract="0.28782043"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.49940166"
                           y3="0.02929"
                           yFract="0.00347038"
                           z3="6.3664"
                           zFract="0.28651665"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.84099"
                           xFract="0.81054384"
                           y3="4.26457"
                           yFract="0.50528081"
                           z3="8.36378"
                           zFract="0.37640774"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12006"
                           xFract="0.25119194"
                           y3="6.38498"
                           yFract="0.75651422"
                           z3="6.40321"
                           zFract="0.28817327"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19454"
                           xFract="0.49698341"
                           y3="2.11045"
                           yFract="0.25005332"
                           z3="4.21841"
                           zFract="0.18984743"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32306"
                           xFract="0.74917773"
                           y3="2.13803"
                           yFract="0.25332109"
                           z3="6.3892"
                           zFract="0.28754275"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21245"
                           xFract="0.49910545"
                           y3="4.24246"
                           yFract="0.50266114"
                           z3="6.31916"
                           zFract="0.28439064"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.04323"
                           xFract="0.00512204"
                           y3="4.2322"
                           yFract="0.5014455"
                           z3="6.3409"
                           zFract="0.28536904"/>
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                           id="a23"
                           x3="0.04896"
                           xFract="0.00580095"
                           y3="6.45798"
                           yFract="0.76516351"
                           z3="8.86319"
                           zFract="0.39888344"/>
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                           id="a24"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2525391"
                           y3="0.04386"
                           yFract="0.00519668"
                           z3="8.66355"
                           zFract="0.38989874"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10025"
                           xFract="0.24884479"
                           y3="0.00511"
                           yFract="0.00060545"
                           z3="4.18468"
                           zFract="0.18832943"/>
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                           id="a28"
                           x3="4.22609"
                           xFract="0.50072156"
                           y3="2.05363"
                           yFract="0.24332109"
                           z3="8.60762"
                           zFract="0.38738164"/>
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                           id="a29"
                           x3="2.13973"
                           xFract="0.25352251"
                           y3="2.09879"
                           yFract="0.2486718"
                           z3="6.42542"
                           zFract="0.28917282"/>
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                           id="a30"
                           x3="4.2097"
                           xFract="0.49877962"
                           y3="6.45786"
                           yFract="0.76514929"
                           z3="8.59055"
                           zFract="0.38661341"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.00053"
                           xFract="0.0000628"
                           y3="1.98767"
                           yFract="0.23550592"
                           z3="8.57595"
                           zFract="0.38595635"/>
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                           x3="1.92797"
                           xFract="0.22843246"
                           y3="4.23848"
                           yFract="0.50218957"
                           z3="8.57598"
                           zFract="0.3859577"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31698"
                           xFract="0.74845735"
                           y3="0.01742"
                           yFract="0.00206398"
                           z3="4.26637"
                           zFract="0.19200585"/>
                     <atom elementType="Zn"
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                           xFract="0.24804976"
                           y3="4.2093"
                           yFract="0.49873223"
                           z3="4.2458"
                           zFract="0.19108011"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.0018282"
                           y3="6.33022"
                           yFract="0.75002607"
                           z3="4.23851"
                           zFract="0.19075203"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00539218"
                           y3="-0.03947"
                           yFract="-0.00467654"
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                           zFract="0.28863096"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00110308"
                           y3="2.1706"
                           yFract="0.25718009"
                           z3="6.36761"
                           zFract="0.28657111"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25337085"
                           y3="-0.01518"
                           yFract="-0.00179858"
                           z3="6.15971"
                           zFract="0.27721467"/>
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                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27583"
                           xFract="0.50661493"
                           y3="4.2516"
                           yFract="0.50374408"
                           z3="9.78481"
                           zFract="0.44036049"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33765"
                           xFract="0.7509064"
                           y3="4.22537"
                           yFract="0.50063626"
                           z3="4.21342"
                           zFract="0.18962286"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00308"
                           xFract="0.00036493"
                           y3="2.12317"
                           yFract="0.25156043"
                           z3="4.27534"
                           zFract="0.19240954"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2179"
                           xFract="0.49975118"
                           y3="6.33488"
                           yFract="0.7505782"
                           z3="4.18556"
                           zFract="0.18836904"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32642"
                           xFract="0.74957583"
                           y3="0.00206"
                           yFract="0.00024408"
                           z3="8.46625"
                           zFract="0.38101935"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30526"
                           xFract="0.74706872"
                           y3="6.33612"
                           yFract="0.75072512"
                           z3="6.39702"
                           zFract="0.28789469"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21468"
                           xFract="0.49936967"
                           y3="0.03066"
                           yFract="0.0036327"
                           z3="6.36667"
                           zFract="0.2865288"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.84986"
                           xFract="0.81159479"
                           y3="4.26308"
                           yFract="0.50510427"
                           z3="8.36329"
                           zFract="0.37638569"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11988"
                           xFract="0.25117062"
                           y3="6.38577"
                           yFract="0.75660782"
                           z3="6.40368"
                           zFract="0.28819442"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19412"
                           xFract="0.49693365"
                           y3="2.11125"
                           yFract="0.2501481"
                           z3="4.21867"
                           zFract="0.18985914"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32357"
                           xFract="0.74923815"
                           y3="2.13785"
                           yFract="0.25329976"
                           z3="6.38848"
                           zFract="0.28751035"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21259"
                           xFract="0.49912204"
                           y3="4.24231"
                           yFract="0.50264336"
                           z3="6.32144"
                           zFract="0.28449325"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04466"
                           xFract="0.00529147"
                           y3="4.23098"
                           yFract="0.50130095"
                           z3="6.33992"
                           zFract="0.28532493"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05087"
                           xFract="0.00602725"
                           y3="6.46349"
                           yFract="0.76581635"
                           z3="8.8637"
                           zFract="0.39890639"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13295"
                           xFract="0.25271919"
                           y3="0.0462"
                           yFract="0.00547393"
                           z3="8.66383"
                           zFract="0.38991134"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0997"
                           xFract="0.24877962"
                           y3="0.00506"
                           yFract="0.00059953"
                           z3="4.18518"
                           zFract="0.18835194"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22467"
                           xFract="0.50055332"
                           y3="2.05581"
                           yFract="0.24357938"
                           z3="8.6072"
                           zFract="0.38736274"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13847"
                           xFract="0.25337322"
                           y3="2.09845"
                           yFract="0.24863152"
                           z3="6.42464"
                           zFract="0.28913771"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20933"
                           xFract="0.49873578"
                           y3="6.46144"
                           yFract="0.76557346"
                           z3="8.58877"
                           zFract="0.3865333"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00026"
                           xFract="-0.00003081"
                           y3="1.98564"
                           yFract="0.2352654"
                           z3="8.57459"
                           zFract="0.38589514"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92741"
                           xFract="0.22836611"
                           y3="4.23595"
                           yFract="0.50188981"
                           z3="8.57831"
                           zFract="0.38606256"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32097"
                           xFract="0.74893009"
                           y3="0.01684"
                           yFract="0.00199526"
                           z3="4.26566"
                           zFract="0.1919739"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09442"
                           xFract="0.24815403"
                           y3="4.20922"
                           yFract="0.49872275"
                           z3="4.24647"
                           zFract="0.19111026"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01585"
                           xFract="-0.00187796"
                           y3="6.33071"
                           yFract="0.75008412"
                           z3="4.23875"
                           zFract="0.19076283"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04489"
                           xFract="0.00531872"
                           y3="-0.0413"
                           yFract="-0.00489336"
                           z3="6.41232"
                           zFract="0.28858326"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00926"
                           xFract="-0.00109716"
                           y3="2.16955"
                           yFract="0.25705569"
                           z3="6.36344"
                           zFract="0.28638344"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13851"
                           xFract="0.25337796"
                           y3="-0.01421"
                           yFract="-0.00168365"
                           z3="6.15866"
                           zFract="0.27716742"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10621"
                           xFract="-0.01258412"
                           y3="0.02565"
                           yFract="0.0030391"
                           z3="4.27752"
                           zFract="0.19250765"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.17327"
                           xFract="-0.02052962"
                           y3="-0.09434"
                           yFract="-0.01117773"
                           z3="8.53749"
                           zFract="0.38422547"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.0910"
                           xFract="0.24774882"
                           y3="2.1491"
                           yFract="0.2546327"
                           z3="4.25385"
                           zFract="0.19144239"/>
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                           xFract="0.2364455"
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                           yFract="0.23816232"
                           z3="8.64193"
                           zFract="0.38892574"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50346327"
                           y3="2.16499"
                           yFract="0.2565154"
                           z3="6.29823"
                           zFract="0.28344869"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           xFract="0.74729739"
                           y3="0.0119"
                           yFract="0.00140995"
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                           zFract="0.28889379"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51913033"
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                           yFract="0.00844668"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75101303"
                           y3="2.17129"
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                           xFract="0.76207227"
                           y3="2.1312"
                           yFract="0.25251185"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00044668"
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                           yFract="0.74443839"
                           z3="6.2645"
                           zFract="0.28193069"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.18265"
                           xFract="0.25860782"
                           y3="4.31699"
                           yFract="0.51149171"
                           z3="6.52437"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00311967"
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                           xFract="0.0080"
                           y3="4.57268"
                           yFract="0.54178673"
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                           xFract="0.2500"
                           y3="6.3300"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.129">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50735545"
                           y3="4.25158"
                           yFract="0.50374171"
                           z3="9.77472"
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                           yFract="0.50069787"
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                           xFract="0.00025948"
                           y3="2.12073"
                           yFract="0.25127133"
                           z3="4.27393"
                           zFract="0.19234608"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           yFract="0.75039218"
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                           y3="0.0047"
                           yFract="0.00055687"
                           z3="8.46652"
                           zFract="0.3810315"/>
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                           xFract="0.74720735"
                           y3="6.33642"
                           yFract="0.75076066"
                           z3="6.39923"
                           zFract="0.28799415"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49932701"
                           y3="0.0325"
                           yFract="0.00385071"
                           z3="6.36703"
                           zFract="0.286545"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.86169"
                           xFract="0.81299645"
                           y3="4.26109"
                           yFract="0.50486848"
                           z3="8.36263"
                           zFract="0.37635599"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11964"
                           xFract="0.25114218"
                           y3="6.38683"
                           yFract="0.75673341"
                           z3="6.4043"
                           zFract="0.28822232"/>
                     <atom elementType="Mg"
                           id="a14"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.19357"
                           xFract="0.49686848"
                           y3="2.11232"
                           yFract="0.25027488"
                           z3="4.21901"
                           zFract="0.18987444"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.32426"
                           xFract="0.74931991"
                           y3="2.13761"
                           yFract="0.25327133"
                           z3="6.38753"
                           zFract="0.2874676"/>
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                           xFract="0.49914218"
                           y3="4.24211"
                           yFract="0.50261967"
                           z3="6.32447"
                           zFract="0.28462961"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00551659"
                           y3="4.22936"
                           yFract="0.501109"
                           z3="6.33861"
                           zFract="0.28526598"/>
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                           xFract="0.00632938"
                           y3="6.47084"
                           yFract="0.7666872"
                           z3="8.86438"
                           zFract="0.39893699"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.25295853"
                           y3="0.04931"
                           yFract="0.00584242"
                           z3="8.66419"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24869076"
                           y3="0.0050"
                           yFract="0.00059242"
                           z3="4.18584"
                           zFract="0.18838164"/>
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                           xFract="0.5003282"
                           y3="2.05871"
                           yFract="0.24392299"
                           z3="8.60664"
                           zFract="0.38733753"/>
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                           x3="2.1368"
                           xFract="0.25317536"
                           y3="2.09799"
                           yFract="0.24857701"
                           z3="6.42359"
                           zFract="0.28909046"/>
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                           x3="4.20884"
                           xFract="0.49867773"
                           y3="6.46622"
                           yFract="0.76613981"
                           z3="8.5864"
                           zFract="0.38642664"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00131"
                           xFract="-0.00015521"
                           y3="1.98294"
                           yFract="0.2349455"
                           z3="8.57278"
                           zFract="0.38581368"/>
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                           xFract="0.22827844"
                           y3="4.23258"
                           yFract="0.50149052"
                           z3="8.58143"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74956043"
                           y3="0.01606"
                           yFract="0.00190284"
                           z3="4.2647"
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                           y3="4.20912"
                           yFract="0.4987109"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a36 a67" order="S"/>
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.27771"
                           xFract="0.50683768"
                           y3="4.25159"
                           yFract="0.50374289"
                           z3="9.78178"
                           zFract="0.44022412"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33753"
                           xFract="0.75089218"
                           y3="4.22553"
                           yFract="0.50065521"
                           z3="4.21364"
                           zFract="0.18963276"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00281"
                           xFract="0.00033294"
                           y3="2.12244"
                           yFract="0.25147393"
                           z3="4.27492"
                           zFract="0.19239064"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2175"
                           xFract="0.49970379"
                           y3="6.33441"
                           yFract="0.75052251"
                           z3="4.18568"
                           zFract="0.18837444"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32624"
                           xFract="0.7495545"
                           y3="0.00285"
                           yFract="0.00033768"
                           z3="8.46633"
                           zFract="0.38102295"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30561"
                           xFract="0.74711019"
                           y3="6.33621"
                           yFract="0.75073578"
                           z3="6.39769"
                           zFract="0.28792484"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21457"
                           xFract="0.49935664"
                           y3="0.03121"
                           yFract="0.00369787"
                           z3="6.36678"
                           zFract="0.28653375"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.85342"
                           xFract="0.81201659"
                           y3="4.26248"
                           yFract="0.50503318"
                           z3="8.36309"
                           zFract="0.37637669"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11981"
                           xFract="0.25116232"
                           y3="6.38609"
                           yFract="0.75664573"
                           z3="6.40386"
                           zFract="0.28820252"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19396"
                           xFract="0.49691469"
                           y3="2.11157"
                           yFract="0.25018602"
                           z3="4.21877"
                           zFract="0.18986364"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32378"
                           xFract="0.74926303"
                           y3="2.13777"
                           yFract="0.25329028"
                           z3="6.3882"
                           zFract="0.28749775"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21264"
                           xFract="0.49912796"
                           y3="4.24225"
                           yFract="0.50263626"
                           z3="6.32235"
                           zFract="0.2845342"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04523"
                           xFract="0.005359"
                           y3="4.23049"
                           yFract="0.50124289"
                           z3="6.33953"
                           zFract="0.28530738"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05164"
                           xFract="0.00611848"
                           y3="6.4657"
                           yFract="0.7660782"
                           z3="8.8639"
                           zFract="0.39891539"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13356"
                           xFract="0.25279147"
                           y3="0.04713"
                           yFract="0.00558412"
                           z3="8.66393"
                           zFract="0.38991584"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09947"
                           xFract="0.24875237"
                           y3="0.00504"
                           yFract="0.00059716"
                           z3="4.18538"
                           zFract="0.18836094"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2241"
                           xFract="0.50048578"
                           y3="2.05668"
                           yFract="0.24368246"
                           z3="8.60703"
                           zFract="0.38735509"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13797"
                           xFract="0.25331398"
                           y3="2.09831"
                           yFract="0.24861493"
                           z3="6.42432"
                           zFract="0.28912331"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20918"
                           xFract="0.49871801"
                           y3="6.46288"
                           yFract="0.76574408"
                           z3="8.58806"
                           zFract="0.38650135"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00058"
                           xFract="-0.00006872"
                           y3="1.98483"
                           yFract="0.23516943"
                           z3="8.57405"
                           zFract="0.38587084"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92719"
                           xFract="0.22834005"
                           y3="4.23494"
                           yFract="0.50177014"
                           z3="8.57925"
                           zFract="0.38610486"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32257"
                           xFract="0.74911967"
                           y3="0.0166"
                           yFract="0.00196682"
                           z3="4.26537"
                           zFract="0.19196085"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09478"
                           xFract="0.24819668"
                           y3="4.20919"
                           yFract="0.49871919"
                           z3="4.24673"
                           zFract="0.19112196"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01602"
                           xFract="-0.0018981"
                           y3="6.33091"
                           yFract="0.75010782"
                           z3="4.23885"
                           zFract="0.19076733"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04465"
                           xFract="0.00529028"
                           y3="-0.04204"
                           yFract="-0.00498104"
                           z3="6.4119"
                           zFract="0.28856436"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00924"
                           xFract="-0.00109479"
                           y3="2.16913"
                           yFract="0.25700592"
                           z3="6.36176"
                           zFract="0.28630783"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13854"
                           xFract="0.25338152"
                           y3="-0.01382"
                           yFract="-0.00163744"
                           z3="6.15823"
                           zFract="0.27714806"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01272038"
                           y3="0.02498"
                           yFract="0.00295972"
                           z3="4.27697"
                           zFract="0.1924829"/>
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                           xFract="-0.02070853"
                           y3="-0.09465"
                           yFract="-0.01121445"
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                           zFract="0.38418992"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24779028"
                           y3="2.14874"
                           yFract="0.25459005"
                           z3="4.25203"
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                           xFract="0.23634597"
                           y3="2.01019"
                           yFract="0.23817417"
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                           zFract="0.3889532"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50344313"
                           y3="2.1652"
                           yFract="0.25654028"
                           z3="6.29813"
                           zFract="0.28344419"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74728081"
                           y3="0.01205"
                           yFract="0.00142773"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50981872"
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                           yFract="0.00237441"
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                           zFract="0.19124257"/>
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                           xFract="0.51916469"
                           y3="0.07358"
                           yFract="0.00871801"
                           z3="8.43506"
                           zFract="0.37961566"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75097749"
                           y3="2.17135"
                           yFract="0.25726896"
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                     <atom elementType="O"
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                           x3="6.43257"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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               <molecule id="calculation.position.133">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.25159"
                           yFract="0.50374289"
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                           zFract="0.18837894"/>
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                           xFract="0.74953791"
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                           y3="6.33628"
                           yFract="0.75074408"
                           z3="6.39824"
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                           xFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           zFract="0.2865378"/>
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                           z3="0.0000"
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                           y3="4.26198"
                           yFract="0.50497393"
                           z3="8.36293"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.27989"
                           xFract="0.50709597"
                           y3="4.25163"
                           yFract="0.50374763"
                           z3="9.77814"
                           zFract="0.44006031"/>
                     <atom elementType="Ni"
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                           x3="6.33733"
                           xFract="0.75086848"
                           y3="4.2256"
                           yFract="0.50066351"
                           z3="4.21382"
                           zFract="0.18964086"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00249"
                           xFract="0.00029502"
                           y3="2.1218"
                           yFract="0.2513981"
                           z3="4.27436"
                           zFract="0.19236544"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21732"
                           xFract="0.49968246"
                           y3="6.33403"
                           yFract="0.75047749"
                           z3="4.18602"
                           zFract="0.18838974"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32584"
                           xFract="0.74950711"
                           y3="0.00366"
                           yFract="0.00043365"
                           z3="8.4664"
                           zFract="0.3810261"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30589"
                           xFract="0.74714336"
                           y3="6.33624"
                           yFract="0.75073934"
                           z3="6.39833"
                           zFract="0.28795365"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21441"
                           xFract="0.49933768"
                           y3="0.03181"
                           yFract="0.00376896"
                           z3="6.36666"
                           zFract="0.28652835"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.85725"
                           xFract="0.81247038"
                           y3="4.26177"
                           yFract="0.50494905"
                           z3="8.36246"
                           zFract="0.37634833"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11982"
                           xFract="0.25116351"
                           y3="6.38638"
                           yFract="0.75668009"
                           z3="6.40403"
                           zFract="0.28821017"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19391"
                           xFract="0.49690877"
                           y3="2.11186"
                           yFract="0.25022038"
                           z3="4.21893"
                           zFract="0.18987084"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32397"
                           xFract="0.74928555"
                           y3="2.13774"
                           yFract="0.25328673"
                           z3="6.38778"
                           zFract="0.28747885"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21273"
                           xFract="0.49913863"
                           y3="4.24216"
                           yFract="0.50262559"
                           z3="6.32339"
                           zFract="0.28458101"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0458"
                           xFract="0.00542654"
                           y3="4.22993"
                           yFract="0.50117654"
                           z3="6.33898"
                           zFract="0.28528263"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05254"
                           xFract="0.00622512"
                           y3="6.46719"
                           yFract="0.76625474"
                           z3="8.86423"
                           zFract="0.39893024"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1342"
                           xFract="0.2528673"
                           y3="0.04809"
                           yFract="0.00569787"
                           z3="8.6641"
                           zFract="0.38992349"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09932"
                           xFract="0.2487346"
                           y3="0.00501"
                           yFract="0.0005936"
                           z3="4.18543"
                           zFract="0.18836319"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22342"
                           xFract="0.50040521"
                           y3="2.05742"
                           yFract="0.24377014"
                           z3="8.60692"
                           zFract="0.38735014"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13755"
                           xFract="0.25326422"
                           y3="2.09822"
                           yFract="0.24860427"
                           z3="6.42393"
                           zFract="0.28910576"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20915"
                           xFract="0.49871445"
                           y3="6.46461"
                           yFract="0.76594905"
                           z3="8.58713"
                           zFract="0.3864595"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00074"
                           xFract="-0.00008768"
                           y3="1.98405"
                           yFract="0.23507701"
                           z3="8.57343"
                           zFract="0.38584293"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92693"
                           xFract="0.22830924"
                           y3="4.23378"
                           yFract="0.5016327"
                           z3="8.58023"
                           zFract="0.38614896"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.32333"
                           xFract="0.74920972"
                           y3="0.0164"
                           yFract="0.00194313"
                           z3="4.26513"
                           zFract="0.19195005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09523"
                           xFract="0.24825"
                           y3="4.20912"
                           yFract="0.4987109"
                           z3="4.24703"
                           zFract="0.19113546"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01622"
                           xFract="-0.0019218"
                           y3="6.33091"
                           yFract="0.75010782"
                           z3="4.23897"
                           zFract="0.19077273"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04441"
                           xFract="0.00526185"
                           y3="-0.04273"
                           yFract="-0.0050628"
                           z3="6.41146"
                           zFract="0.28854455"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00921"
                           xFract="-0.00109123"
                           y3="2.16849"
                           yFract="0.25693009"
                           z3="6.36009"
                           zFract="0.28623267"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13847"
                           xFract="0.25337322"
                           y3="-0.01341"
                           yFract="-0.00158886"
                           z3="6.15784"
                           zFract="0.27713051"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10826"
                           xFract="-0.01282701"
                           y3="0.02424"
                           yFract="0.00287204"
                           z3="4.27637"
                           zFract="0.1924559"/>
                     <atom elementType="O"
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                           x3="-0.17648"
                           xFract="-0.02090995"
                           y3="-0.09457"
                           yFract="-0.01120498"
                           z3="8.53567"
                           zFract="0.38414356"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09163"
                           xFract="0.24782346"
                           y3="2.14835"
                           yFract="0.25454384"
                           z3="4.2499"
                           zFract="0.19126463"/>
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                           xFract="0.23620972"
                           y3="2.01038"
                           yFract="0.23819668"
                           z3="8.64326"
                           zFract="0.3889856"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
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                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.28541"
                           xFract="0.50775"
                           y3="4.25203"
                           yFract="0.50379502"
                           z3="9.76815"
                           zFract="0.43961071"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33638"
                           xFract="0.75075592"
                           y3="4.22504"
                           yFract="0.50059716"
                           z3="4.2139"
                           zFract="0.18964446"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00157"
                           xFract="0.00018602"
                           y3="2.12161"
                           yFract="0.25137559"
                           z3="4.27257"
                           zFract="0.19228488"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21875"
                           xFract="0.4998519"
                           y3="6.33417"
                           yFract="0.75049408"
                           z3="4.18821"
                           zFract="0.1884883"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32356"
                           xFract="0.74923697"
                           y3="0.00495"
                           yFract="0.00058649"
                           z3="8.46638"
                           zFract="0.3810252"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30572"
                           xFract="0.74712322"
                           y3="6.33584"
                           yFract="0.75069194"
                           z3="6.39918"
                           zFract="0.2879919"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21378"
                           xFract="0.49926303"
                           y3="0.0330"
                           yFract="0.00390995"
                           z3="6.36484"
                           zFract="0.28644644"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.86507"
                           xFract="0.81339692"
                           y3="4.25981"
                           yFract="0.50471682"
                           z3="8.35828"
                           zFract="0.37616022"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12046"
                           xFract="0.25123934"
                           y3="6.3866"
                           yFract="0.75670616"
                           z3="6.40415"
                           zFract="0.28821557"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19469"
                           xFract="0.49700118"
                           y3="2.11212"
                           yFract="0.25025118"
                           z3="4.21955"
                           zFract="0.18989874"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32415"
                           xFract="0.74930687"
                           y3="2.1380"
                           yFract="0.25331754"
                           z3="6.38616"
                           zFract="0.28740594"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21318"
                           xFract="0.49919194"
                           y3="4.24185"
                           yFract="0.50258886"
                           z3="6.32591"
                           zFract="0.28469442"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04662"
                           xFract="0.0055237"
                           y3="4.22851"
                           yFract="0.50100829"
                           z3="6.33705"
                           zFract="0.28519577"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05489"
                           xFract="0.00650355"
                           y3="6.46409"
                           yFract="0.76588744"
                           z3="8.8657"
                           zFract="0.3989964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13544"
                           xFract="0.25301422"
                           y3="0.04971"
                           yFract="0.00588981"
                           z3="8.6648"
                           zFract="0.389955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09964"
                           xFract="0.24877251"
                           y3="0.00483"
                           yFract="0.00057227"
                           z3="4.18439"
                           zFract="0.18831638"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22166"
                           xFract="0.50019668"
                           y3="2.05757"
                           yFract="0.24378791"
                           z3="8.60721"
                           zFract="0.38736319"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13758"
                           xFract="0.25326777"
                           y3="2.09842"
                           yFract="0.24862796"
                           z3="6.42276"
                           zFract="0.28905311"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20998"
                           xFract="0.4988128"
                           y3="6.46946"
                           yFract="0.7665237"
                           z3="8.58414"
                           zFract="0.38632493"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00015"
                           xFract="0.00001777"
                           y3="1.98309"
                           yFract="0.23496327"
                           z3="8.5719"
                           zFract="0.38577408"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92624"
                           xFract="0.22822749"
                           y3="4.23094"
                           yFract="0.50129621"
                           z3="8.58206"
                           zFract="0.38623132"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31818"
                           xFract="0.74859953"
                           y3="0.0163"
                           yFract="0.00193128"
                           z3="4.26512"
                           zFract="0.19194959"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09667"
                           xFract="0.24842062"
                           y3="4.20874"
                           yFract="0.49866588"
                           z3="4.24767"
                           zFract="0.19116427"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01672"
                           xFract="-0.00198104"
                           y3="6.32945"
                           yFract="0.74993483"
                           z3="4.23931"
                           zFract="0.19078803"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04413"
                           xFract="0.00522867"
                           y3="-0.0434"
                           yFract="-0.00514218"
                           z3="6.41073"
                           zFract="0.2885117"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00911"
                           xFract="-0.00107938"
                           y3="2.16582"
                           yFract="0.25661374"
                           z3="6.35761"
                           zFract="0.28612106"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13763"
                           xFract="0.2532737"
                           y3="-0.01263"
                           yFract="-0.00149645"
                           z3="6.1575"
                           zFract="0.27711521"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.10779"
                           xFract="-0.01277133"
                           y3="0.02257"
                           yFract="0.00267417"
                           z3="4.27513"
                           zFract="0.19240009"/>
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                           id="a48"
                           x3="-0.18047"
                           xFract="-0.0213827"
                           y3="-0.09154"
                           yFract="-0.01084597"
                           z3="8.53231"
                           zFract="0.38399235"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.14745"
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                           zFract="0.19102025"/>
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                           yFract="0.2500"
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                           zFract="0.28337804"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.137">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.50787915"
                           y3="4.25223"
                           yFract="0.50381872"
                           z3="9.76777"
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                           xFract="0.75074052"
                           y3="4.22496"
                           yFract="0.50058768"
                           z3="4.21387"
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                           x3="0.00146"
                           xFract="0.00017299"
                           y3="2.1216"
                           yFract="0.25137441"
                           z3="4.27232"
                           zFract="0.19227363"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21893"
                           xFract="0.49987322"
                           y3="6.3342"
                           yFract="0.75049763"
                           z3="4.18846"
                           zFract="0.18849955"/>
                     <atom elementType="Ni"
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                           xFract="0.74920379"
                           y3="0.00516"
                           yFract="0.00061137"
                           z3="8.46631"
                           zFract="0.38102205"/>
                     <atom elementType="Ni"
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                           x3="6.30567"
                           xFract="0.7471173"
                           y3="6.33579"
                           yFract="0.75068602"
                           z3="6.39926"
                           zFract="0.2879955"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21369"
                           xFract="0.49925237"
                           y3="0.03314"
                           yFract="0.00392654"
                           z3="6.36456"
                           zFract="0.28643384"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.86618"
                           xFract="0.81352844"
                           y3="4.25953"
                           yFract="0.50468365"
                           z3="8.35772"
                           zFract="0.37613501"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12054"
                           xFract="0.25124882"
                           y3="6.38659"
                           yFract="0.75670498"
                           z3="6.40415"
                           zFract="0.28821557"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1948"
                           xFract="0.49701422"
                           y3="2.11214"
                           yFract="0.25025355"
                           z3="4.21959"
                           zFract="0.18990054"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32416"
                           xFract="0.74930806"
                           y3="2.13802"
                           yFract="0.25331991"
                           z3="6.38594"
                           zFract="0.28739604"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21323"
                           xFract="0.49919787"
                           y3="4.24182"
                           yFract="0.50258531"
                           z3="6.32629"
                           zFract="0.28471152"/>
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.04672"
                           xFract="0.00553555"
                           y3="4.22833"
                           yFract="0.50098697"
                           z3="6.33675"
                           zFract="0.28518227"/>
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                           x3="0.05517"
                           xFract="0.00653673"
                           y3="6.46384"
                           yFract="0.76585782"
                           z3="8.86582"
                           zFract="0.3990018"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25302488"
                           y3="0.04989"
                           yFract="0.00591114"
                           z3="8.6649"
                           zFract="0.3899595"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09969"
                           xFract="0.24877844"
                           y3="0.0048"
                           yFract="0.00056872"
                           z3="4.18422"
                           zFract="0.18830873"/>
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                           id="a28"
                           x3="4.22144"
                           xFract="0.50017062"
                           y3="2.05754"
                           yFract="0.24378436"
                           z3="8.60733"
                           zFract="0.38736859"/>
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                           id="a29"
                           x3="2.13762"
                           xFract="0.25327251"
                           y3="2.09847"
                           yFract="0.24863389"
                           z3="6.42259"
                           zFract="0.28904545"/>
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                           id="a30"
                           x3="4.21008"
                           xFract="0.49882464"
                           y3="6.47016"
                           yFract="0.76660664"
                           z3="8.58371"
                           zFract="0.38630558"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00026"
                           xFract="0.00003081"
                           y3="1.98299"
                           yFract="0.23495142"
                           z3="8.57171"
                           zFract="0.38576553"/>
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                           x3="1.92628"
                           xFract="0.22823223"
                           y3="4.23055"
                           yFract="0.50125"
                           z3="8.58226"
                           zFract="0.38624032"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74851303"
                           y3="0.01629"
                           yFract="0.00193009"
                           z3="4.26516"
                           zFract="0.1919514"/>
                     <atom elementType="Zn"
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                           xFract="0.24844313"
                           y3="4.20868"
                           yFract="0.49865877"
                           z3="4.24774"
                           zFract="0.19116742"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00198815"
                           y3="6.32922"
                           yFract="0.74990758"
                           z3="4.23937"
                           zFract="0.19079073"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00522393"
                           y3="-0.04343"
                           yFract="-0.00514573"
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                           zFract="0.2885081"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00906"
                           xFract="-0.00107346"
                           y3="2.16546"
                           yFract="0.25657109"
                           z3="6.35734"
                           zFract="0.28610891"/>
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                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
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                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.29075"
                           xFract="0.5083827"
                           y3="4.25301"
                           yFract="0.50391114"
                           z3="9.76627"
                           zFract="0.4395261"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33575"
                           xFract="0.75068128"
                           y3="4.22462"
                           yFract="0.50054739"
                           z3="4.21376"
                           zFract="0.18963816"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00101"
                           xFract="0.00011967"
                           y3="2.12155"
                           yFract="0.25136848"
                           z3="4.27136"
                           zFract="0.19223042"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21963"
                           xFract="0.49995616"
                           y3="6.33433"
                           yFract="0.75051303"
                           z3="4.18945"
                           zFract="0.1885441"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3222"
                           xFract="0.74907583"
                           y3="0.0060"
                           yFract="0.0007109"
                           z3="8.46606"
                           zFract="0.3810108"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3055"
                           xFract="0.74709716"
                           y3="6.3356"
                           yFract="0.75066351"
                           z3="6.39959"
                           zFract="0.28801035"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21333"
                           xFract="0.49920972"
                           y3="0.0337"
                           yFract="0.00399289"
                           z3="6.36349"
                           zFract="0.28638569"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.8705"
                           xFract="0.81404028"
                           y3="4.25842"
                           yFract="0.50455213"
                           z3="8.35556"
                           zFract="0.3760378"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12086"
                           xFract="0.25128673"
                           y3="6.38657"
                           yFract="0.75670261"
                           z3="6.40417"
                           zFract="0.28821647"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19524"
                           xFract="0.49706635"
                           y3="2.11223"
                           yFract="0.25026422"
                           z3="4.21973"
                           zFract="0.18990684"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32421"
                           xFract="0.74931398"
                           y3="2.1381"
                           yFract="0.25332938"
                           z3="6.38508"
                           zFract="0.28735734"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21342"
                           xFract="0.49922038"
                           y3="4.24171"
                           yFract="0.50257227"
                           z3="6.32778"
                           zFract="0.28477858"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04713"
                           xFract="0.00558412"
                           y3="4.22761"
                           yFract="0.50090166"
                           z3="6.33557"
                           zFract="0.28512916"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05627"
                           xFract="0.00666706"
                           y3="6.46287"
                           yFract="0.76574289"
                           z3="8.8663"
                           zFract="0.3990234"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13587"
                           xFract="0.25306517"
                           y3="0.05058"
                           yFract="0.00599289"
                           z3="8.6653"
                           zFract="0.3899775"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0999"
                           xFract="0.24880332"
                           y3="0.00466"
                           yFract="0.00055213"
                           z3="4.18353"
                           zFract="0.18827768"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.22058"
                           xFract="0.50006872"
                           y3="2.05743"
                           yFract="0.24377133"
                           z3="8.60776"
                           zFract="0.38738794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13778"
                           xFract="0.25329147"
                           y3="2.09865"
                           yFract="0.24865521"
                           z3="6.4219"
                           zFract="0.2890144"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21046"
                           xFract="0.49886967"
                           y3="6.47288"
                           yFract="0.76692891"
                           z3="8.5820"
                           zFract="0.38622862"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00068"
                           xFract="0.00008057"
                           y3="1.9826"
                           yFract="0.23490521"
                           z3="8.57097"
                           zFract="0.38573222"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92644"
                           xFract="0.22825118"
                           y3="4.22903"
                           yFract="0.50106991"
                           z3="8.58304"
                           zFract="0.38627543"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31461"
                           xFract="0.74817654"
                           y3="0.01625"
                           yFract="0.00192536"
                           z3="4.2653"
                           zFract="0.1919577"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09763"
                           xFract="0.24853436"
                           y3="4.20847"
                           yFract="0.49863389"
                           z3="4.24801"
                           zFract="0.19117957"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01703"
                           xFract="-0.00201777"
                           y3="6.32833"
                           yFract="0.74980213"
                           z3="4.23959"
                           zFract="0.19080063"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04393"
                           xFract="0.00520498"
                           y3="-0.04356"
                           yFract="-0.00516114"
                           z3="6.41032"
                           zFract="0.28849325"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00884"
                           xFract="-0.00104739"
                           y3="2.16406"
                           yFract="0.25640521"
                           z3="6.35628"
                           zFract="0.28606121"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13714"
                           xFract="0.25321564"
                           y3="-0.01193"
                           yFract="-0.00141351"
                           z3="6.15731"
                           zFract="0.27710666"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10742"
                           xFract="-0.01272749"
                           y3="0.02175"
                           yFract="0.00257701"
                           z3="4.27441"
                           zFract="0.19236769"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.18271"
                           xFract="-0.0216481"
                           y3="-0.09032"
                           yFract="-0.01070142"
                           z3="8.53034"
                           zFract="0.38390369"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24779265"
                           y3="2.14692"
                           yFract="0.25437441"
                           z3="4.24109"
                           zFract="0.19086814"/>
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                           xFract="0.23540047"
                           y3="2.01194"
                           yFract="0.23838152"
                           z3="8.64656"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50321801"
                           y3="2.16618"
                           yFract="0.2566564"
                           z3="6.29559"
                           zFract="0.28332988"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74719668"
                           y3="0.01287"
                           yFract="0.00152488"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51025237"
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                           yFract="0.00235308"
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                           yFract="0.01064336"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.7507346"
                           y3="2.17227"
                           yFract="0.25737796"
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                           xFract="0.76259597"
                           y3="2.13163"
                           yFract="0.2525628"
                           z3="8.51465"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00021209"
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                           yFract="0.74443128"
                           z3="6.26606"
                           zFract="0.2820009"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.18331"
                           xFract="0.25868602"
                           y3="4.3153"
                           yFract="0.51129147"
                           z3="6.52707"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00296327"
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                           yFract="0.49850474"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.140">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.50846564"
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                           z3="9.76542"
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                           yFract="0.50054147"
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                           xFract="0.00011374"
                           y3="2.12149"
                           yFract="0.25136137"
                           z3="4.2712"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="6.3343"
                           yFract="0.75050948"
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                           y3="0.00629"
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                           y3="6.33561"
                           yFract="0.75066469"
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                           zFract="0.28801215"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.03378"
                           yFract="0.00400237"
                           z3="6.3633"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.81417062"
                           y3="4.25817"
                           yFract="0.50452251"
                           z3="8.35529"
                           zFract="0.37602565"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.2512891"
                           y3="6.38654"
                           yFract="0.75669905"
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                           zFract="0.28821602"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49707227"
                           y3="2.11226"
                           yFract="0.25026777"
                           z3="4.21964"
                           zFract="0.18990279"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74931398"
                           y3="2.13808"
                           yFract="0.25332701"
                           z3="6.38494"
                           zFract="0.28735104"/>
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                           y3="4.24171"
                           yFract="0.50257227"
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                           zFract="0.28479703"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.00559597"
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                           y3="6.46337"
                           yFract="0.76580213"
                           z3="8.8662"
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                           xFract="0.2500"
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                           y3="2.1100"
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                           zFract="0.0000"/>
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                           y3="0.00461"
                           yFract="0.00054621"
                           z3="4.1834"
                           zFract="0.18827183"/>
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                           xFract="0.50005213"
                           y3="2.05737"
                           yFract="0.24376422"
                           z3="8.60796"
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                           x3="2.13785"
                           xFract="0.25329976"
                           y3="2.09871"
                           yFract="0.24866232"
                           z3="6.42174"
                           zFract="0.2890072"/>
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                           xFract="0.49886967"
                           y3="6.4735"
                           yFract="0.76700237"
                           z3="8.5816"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00007938"
                           y3="1.98255"
                           yFract="0.23489929"
                           z3="8.57086"
                           zFract="0.38572727"/>
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                           xFract="0.22828081"
                           y3="4.22871"
                           yFract="0.50103199"
                           z3="8.58311"
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                           yFract="0.0000"
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                           y3="0.01623"
                           yFract="0.00192299"
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                     <bond atomRefs2="a38 a67" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.2978"
                           xFract="0.50921801"
                           y3="4.25448"
                           yFract="0.50408531"
                           z3="9.75772"
                           zFract="0.43914131"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33492"
                           xFract="0.75058294"
                           y3="4.22417"
                           yFract="0.50049408"
                           z3="4.21288"
                           zFract="0.18959856"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00054"
                           xFract="0.00006398"
                           y3="2.12095"
                           yFract="0.25129739"
                           z3="4.26978"
                           zFract="0.19215932"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21953"
                           xFract="0.49994431"
                           y3="6.33404"
                           yFract="0.75047867"
                           z3="4.18966"
                           zFract="0.18855356"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32191"
                           xFract="0.74904147"
                           y3="0.00891"
                           yFract="0.00105569"
                           z3="8.46409"
                           zFract="0.38092214"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30511"
                           xFract="0.74705095"
                           y3="6.33565"
                           yFract="0.75066943"
                           z3="6.39998"
                           zFract="0.2880279"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21253"
                           xFract="0.49911493"
                           y3="0.03455"
                           yFract="0.0040936"
                           z3="6.36158"
                           zFract="0.28629973"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.88142"
                           xFract="0.81533412"
                           y3="4.25594"
                           yFract="0.50425829"
                           z3="8.35283"
                           zFract="0.37591494"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12104"
                           xFract="0.25130806"
                           y3="6.38624"
                           yFract="0.75666351"
                           z3="6.4041"
                           zFract="0.28821332"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19572"
                           xFract="0.49712322"
                           y3="2.11256"
                           yFract="0.25030332"
                           z3="4.21886"
                           zFract="0.18986769"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32414"
                           xFract="0.74930569"
                           y3="2.13784"
                           yFract="0.25329858"
                           z3="6.38366"
                           zFract="0.28729343"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21349"
                           xFract="0.49922867"
                           y3="4.24176"
                           yFract="0.5025782"
                           z3="6.33187"
                           zFract="0.28496265"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04821"
                           xFract="0.00571209"
                           y3="4.22649"
                           yFract="0.50076896"
                           z3="6.3326"
                           zFract="0.2849955"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05744"
                           xFract="0.00680569"
                           y3="6.46786"
                           yFract="0.76633412"
                           z3="8.86524"
                           zFract="0.3989757"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13488"
                           xFract="0.25294787"
                           y3="0.05143"
                           yFract="0.0060936"
                           z3="8.66608"
                           zFract="0.3900126"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10008"
                           xFract="0.24882464"
                           y3="0.00416"
                           yFract="0.00049289"
                           z3="4.18222"
                           zFract="0.18821872"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21923"
                           xFract="0.49990877"
                           y3="2.05679"
                           yFract="0.2436955"
                           z3="8.60974"
                           zFract="0.38747705"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13846"
                           xFract="0.25337204"
                           y3="2.09925"
                           yFract="0.2487263"
                           z3="6.42028"
                           zFract="0.28894149"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21038"
                           xFract="0.49886019"
                           y3="6.4791"
                           yFract="0.76766588"
                           z3="8.57798"
                           zFract="0.3860477"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00052"
                           xFract="0.00006161"
                           y3="1.98206"
                           yFract="0.23484123"
                           z3="8.56987"
                           zFract="0.38568272"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92889"
                           xFract="0.22854147"
                           y3="4.2259"
                           yFract="0.50069905"
                           z3="8.58374"
                           zFract="0.38630693"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31281"
                           xFract="0.74796327"
                           y3="0.01601"
                           yFract="0.00189692"
                           z3="4.26612"
                           zFract="0.1919946"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09899"
                           xFract="0.2486955"
                           y3="4.20819"
                           yFract="0.49860071"
                           z3="4.24813"
                           zFract="0.19118497"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0174"
                           xFract="-0.00206161"
                           y3="6.3268"
                           yFract="0.74962085"
                           z3="4.24022"
                           zFract="0.19082898"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04344"
                           xFract="0.00514692"
                           y3="-0.04303"
                           yFract="-0.00509834"
                           z3="6.40962"
                           zFract="0.28846175"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00754"
                           xFract="-0.00089336"
                           y3="2.16221"
                           yFract="0.25618602"
                           z3="6.35477"
                           zFract="0.28599325"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1370"
                           xFract="0.25319905"
                           y3="-0.01018"
                           yFract="-0.00120616"
                           z3="6.15671"
                           zFract="0.27707966"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01283768"
                           y3="0.02161"
                           yFract="0.00256043"
                           z3="4.27373"
                           zFract="0.19233708"/>
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                           xFract="-0.02188626"
                           y3="-0.09347"
                           yFract="-0.01107464"
                           z3="8.52878"
                           zFract="0.38383348"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.14625"
                           yFract="0.25429502"
                           z3="4.23645"
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                           xFract="0.23488981"
                           y3="2.01274"
                           yFract="0.2384763"
                           z3="8.64896"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50306398"
                           y3="2.16601"
                           yFract="0.25663626"
                           z3="6.29285"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74702725"
                           y3="0.01309"
                           yFract="0.00155095"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5103827"
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                           yFract="0.00227251"
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                           xFract="0.5196173"
                           y3="0.09682"
                           yFract="0.01147156"
                           z3="8.43312"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.30318"
                           xFract="0.50985545"
                           y3="4.2556"
                           yFract="0.50421801"
                           z3="9.7512"
                           zFract="0.43884788"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3343"
                           xFract="0.75050948"
                           y3="4.22384"
                           yFract="0.50045498"
                           z3="4.2122"
                           zFract="0.18956796"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00019"
                           xFract="0.00002251"
                           y3="2.12049"
                           yFract="0.25124289"
                           z3="4.26858"
                           zFract="0.19210531"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21944"
                           xFract="0.49993365"
                           y3="6.33381"
                           yFract="0.75045142"
                           z3="4.18981"
                           zFract="0.18856031"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32168"
                           xFract="0.74901422"
                           y3="0.01113"
                           yFract="0.00131872"
                           z3="8.46259"
                           zFract="0.38085464"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30481"
                           xFract="0.7470154"
                           y3="6.3357"
                           yFract="0.75067536"
                           z3="6.40028"
                           zFract="0.2880414"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21191"
                           xFract="0.49904147"
                           y3="0.03519"
                           yFract="0.00416943"
                           z3="6.36011"
                           zFract="0.28623357"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.88975"
                           xFract="0.81632109"
                           y3="4.25404"
                           yFract="0.50403318"
                           z3="8.35074"
                           zFract="0.37582088"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12117"
                           xFract="0.25132346"
                           y3="6.38598"
                           yFract="0.7566327"
                           z3="6.40404"
                           zFract="0.28821062"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19609"
                           xFract="0.49716706"
                           y3="2.1128"
                           yFract="0.25033175"
                           z3="4.2182"
                           zFract="0.18983798"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32408"
                           xFract="0.74929858"
                           y3="2.13763"
                           yFract="0.2532737"
                           z3="6.38258"
                           zFract="0.28724482"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21354"
                           xFract="0.4992346"
                           y3="4.24179"
                           yFract="0.50258175"
                           z3="6.33499"
                           zFract="0.28510306"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04904"
                           xFract="0.00581043"
                           y3="4.22564"
                           yFract="0.50066825"
                           z3="6.33034"
                           zFract="0.28489379"/>
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                           id="a23"
                           x3="0.05834"
                           xFract="0.00691232"
                           y3="6.47168"
                           yFract="0.76678673"
                           z3="8.86443"
                           zFract="0.39893924"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13412"
                           xFract="0.25285782"
                           y3="0.05208"
                           yFract="0.00617062"
                           z3="8.66668"
                           zFract="0.3900396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.10022"
                           xFract="0.24884123"
                           y3="0.00378"
                           yFract="0.00044787"
                           z3="4.18121"
                           zFract="0.18817327"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21821"
                           xFract="0.49978791"
                           y3="2.05631"
                           yFract="0.24363863"
                           z3="8.61126"
                           zFract="0.38754545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13898"
                           xFract="0.25343365"
                           y3="2.09971"
                           yFract="0.24878081"
                           z3="6.41905"
                           zFract="0.28888614"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21032"
                           xFract="0.49885308"
                           y3="6.48384"
                           yFract="0.76822749"
                           z3="8.57491"
                           zFract="0.38590954"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.0004"
                           xFract="0.00004739"
                           y3="1.98164"
                           yFract="0.23479147"
                           z3="8.56904"
                           zFract="0.38564536"/>
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                           id="a33"
                           x3="1.93076"
                           xFract="0.22876303"
                           y3="4.22352"
                           yFract="0.50041706"
                           z3="8.58428"
                           zFract="0.38633123"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74779976"
                           y3="0.01584"
                           yFract="0.00187678"
                           z3="4.26675"
                           zFract="0.19202295"/>
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                           x3="2.10002"
                           xFract="0.24881754"
                           y3="4.20798"
                           yFract="0.49857583"
                           z3="4.24823"
                           zFract="0.19118947"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="-0.00209479"
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                           yFract="0.74948341"
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                           zFract="0.19085059"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0051019"
                           y3="-0.04263"
                           yFract="-0.00505095"
                           z3="6.40908"
                           zFract="0.28843744"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.30437"
                           xFract="0.50999645"
                           y3="4.25583"
                           yFract="0.50424526"
                           z3="9.74811"
                           zFract="0.43870882"/>
                     <atom elementType="Ni"
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                           x3="6.33415"
                           xFract="0.75049171"
                           y3="4.2238"
                           yFract="0.50045024"
                           z3="4.21207"
                           zFract="0.18956211"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0001"
                           xFract="0.00001185"
                           y3="2.12028"
                           yFract="0.25121801"
                           z3="4.26829"
                           zFract="0.19209226"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21932"
                           xFract="0.49991943"
                           y3="6.33367"
                           yFract="0.75043483"
                           z3="4.18976"
                           zFract="0.18855806"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32169"
                           xFract="0.7490154"
                           y3="0.01181"
                           yFract="0.00139929"
                           z3="8.46216"
                           zFract="0.38083528"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3048"
                           xFract="0.74701422"
                           y3="6.33571"
                           yFract="0.75067654"
                           z3="6.40045"
                           zFract="0.28804905"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21172"
                           xFract="0.49901896"
                           y3="0.03539"
                           yFract="0.00419313"
                           z3="6.35984"
                           zFract="0.28622142"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.89203"
                           xFract="0.81659123"
                           y3="4.25343"
                           yFract="0.5039609"
                           z3="8.35008"
                           zFract="0.37579118"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12106"
                           xFract="0.25131043"
                           y3="6.3860"
                           yFract="0.75663507"
                           z3="6.40403"
                           zFract="0.28821017"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19608"
                           xFract="0.49716588"
                           y3="2.11291"
                           yFract="0.25034479"
                           z3="4.21788"
                           zFract="0.18982358"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32406"
                           xFract="0.74929621"
                           y3="2.13766"
                           yFract="0.25327725"
                           z3="6.38231"
                           zFract="0.28723267"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21362"
                           xFract="0.49924408"
                           y3="4.24184"
                           yFract="0.50258768"
                           z3="6.33594"
                           zFract="0.28514581"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04926"
                           xFract="0.00583649"
                           y3="4.22542"
                           yFract="0.50064218"
                           z3="6.32971"
                           zFract="0.28486544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05853"
                           xFract="0.00693483"
                           y3="6.47188"
                           yFract="0.76681043"
                           z3="8.86433"
                           zFract="0.39893474"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13379"
                           xFract="0.25281872"
                           y3="0.05226"
                           yFract="0.00619194"
                           z3="8.66683"
                           zFract="0.39004635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10018"
                           xFract="0.24883649"
                           y3="0.00369"
                           yFract="0.0004372"
                           z3="4.18107"
                           zFract="0.18816697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21799"
                           xFract="0.49976185"
                           y3="2.05616"
                           yFract="0.24362085"
                           z3="8.61176"
                           zFract="0.38756796"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13908"
                           xFract="0.2534455"
                           y3="2.09982"
                           yFract="0.24879384"
                           z3="6.41869"
                           zFract="0.28886994"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21034"
                           xFract="0.49885545"
                           y3="6.48518"
                           yFract="0.76838626"
                           z3="8.57409"
                           zFract="0.38587264"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0002"
                           xFract="0.0000237"
                           y3="1.98147"
                           yFract="0.23477133"
                           z3="8.56888"
                           zFract="0.38563816"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93099"
                           xFract="0.22879028"
                           y3="4.22299"
                           yFract="0.50035427"
                           z3="8.58448"
                           zFract="0.38634023"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31172"
                           xFract="0.74783412"
                           y3="0.01572"
                           yFract="0.00186256"
                           z3="4.26685"
                           zFract="0.19202745"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10025"
                           xFract="0.24884479"
                           y3="4.20795"
                           yFract="0.49857227"
                           z3="4.2482"
                           zFract="0.19118812"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01776"
                           xFract="-0.00210427"
                           y3="6.32547"
                           yFract="0.74946327"
                           z3="4.24082"
                           zFract="0.19085599"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04298"
                           xFract="0.00509242"
                           y3="-0.04256"
                           yFract="-0.00504265"
                           z3="6.40881"
                           zFract="0.28842529"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00618"
                           xFract="-0.00073223"
                           y3="2.16042"
                           yFract="0.25597393"
                           z3="6.35325"
                           zFract="0.28592484"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13693"
                           xFract="0.25319076"
                           y3="-0.00844"
                           yFract="-0.0010"
                           z3="6.15604"
                           zFract="0.2770495"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10944"
                           xFract="-0.01296682"
                           y3="0.02154"
                           yFract="0.00255213"
                           z3="4.27313"
                           zFract="0.19231008"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.18656"
                           xFract="-0.02210427"
                           y3="-0.09617"
                           yFract="-0.01139455"
                           z3="8.52726"
                           zFract="0.38376508"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08925"
                           xFract="0.24754147"
                           y3="2.1456"
                           yFract="0.25421801"
                           z3="4.23203"
                           zFract="0.1904604"/>
                     <atom elementType="O"
                           id="a51"
                           x3="1.97835"
                           xFract="0.23440166"
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                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.30685"
                           xFract="0.51029028"
                           y3="4.25631"
                           yFract="0.50430213"
                           z3="9.74165"
                           zFract="0.43841809"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33385"
                           xFract="0.75045616"
                           y3="4.22373"
                           yFract="0.50044194"
                           z3="4.21179"
                           zFract="0.1895495"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0001"
                           xFract="-0.00001185"
                           y3="2.11984"
                           yFract="0.25116588"
                           z3="4.26768"
                           zFract="0.19206481"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21905"
                           xFract="0.49988744"
                           y3="6.33338"
                           yFract="0.75040047"
                           z3="4.18966"
                           zFract="0.18855356"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32172"
                           xFract="0.74901896"
                           y3="0.01322"
                           yFract="0.00156635"
                           z3="8.46128"
                           zFract="0.38079568"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30477"
                           xFract="0.74701066"
                           y3="6.33575"
                           yFract="0.75068128"
                           z3="6.40082"
                           zFract="0.28806571"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2113"
                           xFract="0.49896919"
                           y3="0.03579"
                           yFract="0.00424052"
                           z3="6.35926"
                           zFract="0.28619532"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.8968"
                           xFract="0.8171564"
                           y3="4.25215"
                           yFract="0.50380924"
                           z3="8.34869"
                           zFract="0.37572862"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12082"
                           xFract="0.25128199"
                           y3="6.38604"
                           yFract="0.75663981"
                           z3="6.40402"
                           zFract="0.28820972"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19604"
                           xFract="0.49716114"
                           y3="2.11315"
                           yFract="0.25037322"
                           z3="4.2172"
                           zFract="0.18979298"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3240"
                           xFract="0.7492891"
                           y3="2.1377"
                           yFract="0.25328199"
                           z3="6.38173"
                           zFract="0.28720657"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21381"
                           xFract="0.49926659"
                           y3="4.24194"
                           yFract="0.50259953"
                           z3="6.33795"
                           zFract="0.28523627"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04974"
                           xFract="0.00589336"
                           y3="4.22496"
                           yFract="0.50058768"
                           z3="6.32838"
                           zFract="0.28480558"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05891"
                           xFract="0.00697986"
                           y3="6.47231"
                           yFract="0.76686137"
                           z3="8.86412"
                           zFract="0.39892529"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1331"
                           xFract="0.25273697"
                           y3="0.05263"
                           yFract="0.00623578"
                           z3="8.66716"
                           zFract="0.39006121"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10009"
                           xFract="0.24882583"
                           y3="0.00348"
                           yFract="0.00041232"
                           z3="4.18075"
                           zFract="0.18815257"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21754"
                           xFract="0.49970853"
                           y3="2.05585"
                           yFract="0.24358412"
                           z3="8.61281"
                           zFract="0.38761521"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13928"
                           xFract="0.25346919"
                           y3="2.10006"
                           yFract="0.24882227"
                           z3="6.41795"
                           zFract="0.28883663"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21039"
                           xFract="0.49886137"
                           y3="6.48797"
                           yFract="0.76871682"
                           z3="8.57236"
                           zFract="0.38579478"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00022"
                           xFract="-0.00002607"
                           y3="1.98113"
                           yFract="0.23473104"
                           z3="8.56855"
                           zFract="0.38562331"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93148"
                           xFract="0.22884834"
                           y3="4.22187"
                           yFract="0.50022156"
                           z3="8.5849"
                           zFract="0.38635914"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31233"
                           xFract="0.7479064"
                           y3="0.01548"
                           yFract="0.00183412"
                           z3="4.26705"
                           zFract="0.19203645"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10072"
                           xFract="0.24890047"
                           y3="4.2079"
                           yFract="0.49856635"
                           z3="4.24814"
                           zFract="0.19118542"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01792"
                           xFract="-0.00212322"
                           y3="6.32511"
                           yFract="0.74942062"
                           z3="4.24105"
                           zFract="0.19086634"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04283"
                           xFract="0.00507464"
                           y3="-0.0424"
                           yFract="-0.0050237"
                           z3="6.40825"
                           zFract="0.28840009"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00544"
                           xFract="-0.00064455"
                           y3="2.15962"
                           yFract="0.25587915"
                           z3="6.35247"
                           zFract="0.28588974"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1370"
                           xFract="0.25319905"
                           y3="-0.0076"
                           yFract="-0.00090047"
                           z3="6.15558"
                           zFract="0.2770288"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11025"
                           xFract="-0.0130628"
                           y3="0.02161"
                           yFract="0.00256043"
                           z3="4.27296"
                           zFract="0.19230243"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.02218128"
                           y3="-0.09676"
                           yFract="-0.01146445"
                           z3="8.52657"
                           zFract="0.38373402"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2475"
                           y3="2.14531"
                           yFract="0.25418365"
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                           zFract="0.19037759"/>
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                           xFract="0.23419313"
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                           yFract="0.23856872"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           y3="2.16575"
                           yFract="0.25660545"
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.148">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.5105628"
                           y3="4.25702"
                           yFract="0.50438626"
                           z3="9.73875"
                           zFract="0.43828758"/>
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                           x3="6.33368"
                           xFract="0.75043602"
                           y3="4.22378"
                           yFract="0.50044787"
                           z3="4.21173"
                           zFract="0.1895468"/>
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                           id="a3"
                           x3="-0.0002"
                           xFract="-0.0000237"
                           y3="2.11946"
                           yFract="0.25112085"
                           z3="4.26736"
                           zFract="0.19205041"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21883"
                           xFract="0.49986137"
                           y3="6.33313"
                           yFract="0.75037085"
                           z3="4.18954"
                           zFract="0.18854815"/>
                     <atom elementType="Ni"
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                           x3="6.32178"
                           xFract="0.74902607"
                           y3="0.01412"
                           yFract="0.00167299"
                           z3="8.4608"
                           zFract="0.38077408"/>
                     <atom elementType="Ni"
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                           x3="6.30482"
                           xFract="0.74701659"
                           y3="6.3358"
                           yFract="0.7506872"
                           z3="6.40121"
                           zFract="0.28808326"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21101"
                           xFract="0.49893483"
                           y3="0.03608"
                           yFract="0.00427488"
                           z3="6.35907"
                           zFract="0.28618677"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.89972"
                           xFract="0.81750237"
                           y3="4.25116"
                           yFract="0.50369194"
                           z3="8.34765"
                           zFract="0.37568182"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1205"
                           xFract="0.25124408"
                           y3="6.38624"
                           yFract="0.75666351"
                           z3="6.40404"
                           zFract="0.28821062"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19586"
                           xFract="0.49713981"
                           y3="2.11333"
                           yFract="0.25039455"
                           z3="4.21664"
                           zFract="0.18976778"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32391"
                           xFract="0.74927844"
                           y3="2.13785"
                           yFract="0.25329976"
                           z3="6.38138"
                           zFract="0.28719082"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21404"
                           xFract="0.49929384"
                           y3="4.24203"
                           yFract="0.50261019"
                           z3="6.33933"
                           zFract="0.28529838"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.05005"
                           xFract="0.00593009"
                           y3="4.22472"
                           yFract="0.50055924"
                           z3="6.32756"
                           zFract="0.28476868"/>
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                           id="a23"
                           x3="0.05906"
                           xFract="0.00699763"
                           y3="6.47133"
                           yFract="0.76674526"
                           z3="8.86421"
                           zFract="0.39892934"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13251"
                           xFract="0.25266706"
                           y3="0.05283"
                           yFract="0.00625948"
                           z3="8.66735"
                           zFract="0.39006976"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09994"
                           xFract="0.24880806"
                           y3="0.00339"
                           yFract="0.00040166"
                           z3="4.18074"
                           zFract="0.18815212"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21736"
                           xFract="0.4996872"
                           y3="2.05566"
                           yFract="0.24356161"
                           z3="8.6136"
                           zFract="0.38765077"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13936"
                           xFract="0.25347867"
                           y3="2.10018"
                           yFract="0.24883649"
                           z3="6.41749"
                           zFract="0.28881593"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21051"
                           xFract="0.49887559"
                           y3="6.48978"
                           yFract="0.76893128"
                           z3="8.57133"
                           zFract="0.38574842"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00066"
                           xFract="-0.0000782"
                           y3="1.98081"
                           yFract="0.23469313"
                           z3="8.56845"
                           zFract="0.38561881"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93146"
                           xFract="0.22884597"
                           y3="4.22133"
                           yFract="0.50015758"
                           z3="8.58527"
                           zFract="0.38637579"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31339"
                           xFract="0.74803199"
                           y3="0.01524"
                           yFract="0.00180569"
                           z3="4.26704"
                           zFract="0.192036"/>
                     <atom elementType="Zn"
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                           x3="2.10094"
                           xFract="0.24892654"
                           y3="4.20791"
                           yFract="0.49856754"
                           z3="4.24802"
                           zFract="0.19118002"/>
                     <atom elementType="Zn"
                           id="a37"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="-0.00213389"
                           y3="6.3251"
                           yFract="0.74941943"
                           z3="4.24113"
                           zFract="0.19086994"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.04279"
                           xFract="0.00506991"
                           y3="-0.04236"
                           yFract="-0.00501896"
                           z3="6.40778"
                           zFract="0.28837894"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.0049"
                           xFract="-0.00058057"
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                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a19 a75" order="S"/>
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                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.31705"
                           xFract="0.51149882"
                           y3="4.25945"
                           yFract="0.50467417"
                           z3="9.72877"
                           zFract="0.43783843"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3331"
                           xFract="0.7503673"
                           y3="4.22393"
                           yFract="0.50046564"
                           z3="4.2115"
                           zFract="0.18953645"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00056"
                           xFract="-0.00006635"
                           y3="2.11817"
                           yFract="0.25096801"
                           z3="4.26624"
                           zFract="0.1920"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21805"
                           xFract="0.49976896"
                           y3="6.33228"
                           yFract="0.75027014"
                           z3="4.18913"
                           zFract="0.1885297"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32198"
                           xFract="0.74904976"
                           y3="0.01724"
                           yFract="0.00204265"
                           z3="8.45914"
                           zFract="0.38069937"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30501"
                           xFract="0.7470391"
                           y3="6.33598"
                           yFract="0.75070853"
                           z3="6.40257"
                           zFract="0.28814446"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21002"
                           xFract="0.49881754"
                           y3="0.03709"
                           yFract="0.00439455"
                           z3="6.3584"
                           zFract="0.28615662"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.9098"
                           xFract="0.81869668"
                           y3="4.24776"
                           yFract="0.5032891"
                           z3="8.34407"
                           zFract="0.3755207"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11943"
                           xFract="0.2511173"
                           y3="6.38693"
                           yFract="0.75674526"
                           z3="6.40412"
                           zFract="0.28821422"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19523"
                           xFract="0.49706517"
                           y3="2.11397"
                           yFract="0.25047038"
                           z3="4.21468"
                           zFract="0.18967957"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3236"
                           xFract="0.74924171"
                           y3="2.13834"
                           yFract="0.25335782"
                           z3="6.38018"
                           zFract="0.28713681"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21483"
                           xFract="0.49938744"
                           y3="4.24233"
                           yFract="0.50264573"
                           z3="6.34409"
                           zFract="0.2855126"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05115"
                           xFract="0.00606043"
                           y3="4.22388"
                           yFract="0.50045972"
                           z3="6.32471"
                           zFract="0.28464041"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05956"
                           xFract="0.00705687"
                           y3="6.46795"
                           yFract="0.76634479"
                           z3="8.86454"
                           zFract="0.39894419"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13048"
                           xFract="0.25242654"
                           y3="0.05354"
                           yFract="0.0063436"
                           z3="8.66802"
                           zFract="0.39009991"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09942"
                           xFract="0.24874645"
                           y3="0.00305"
                           yFract="0.00036137"
                           z3="4.18071"
                           zFract="0.18815077"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21673"
                           xFract="0.49961256"
                           y3="2.05503"
                           yFract="0.24348697"
                           z3="8.61631"
                           zFract="0.38777273"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13961"
                           xFract="0.25350829"
                           y3="2.10059"
                           yFract="0.24888507"
                           z3="6.41591"
                           zFract="0.28874482"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21092"
                           xFract="0.49892417"
                           y3="6.49599"
                           yFract="0.76966706"
                           z3="8.56777"
                           zFract="0.38558821"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00219"
                           xFract="-0.00025948"
                           y3="1.9797"
                           yFract="0.23456161"
                           z3="8.56814"
                           zFract="0.38560486"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93141"
                           xFract="0.22884005"
                           y3="4.21949"
                           yFract="0.49993957"
                           z3="8.58658"
                           zFract="0.38643474"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31703"
                           xFract="0.74846327"
                           y3="0.01438"
                           yFract="0.00170379"
                           z3="4.2670"
                           zFract="0.1920342"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10169"
                           xFract="0.2490154"
                           y3="4.20795"
                           yFract="0.49857227"
                           z3="4.24763"
                           zFract="0.19116247"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01831"
                           xFract="-0.00216943"
                           y3="6.32506"
                           yFract="0.74941469"
                           z3="4.24139"
                           zFract="0.19088164"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04265"
                           xFract="0.00505332"
                           y3="-0.04225"
                           yFract="-0.00500592"
                           z3="6.40613"
                           zFract="0.28830468"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00303"
                           xFract="-0.000359"
                           y3="2.15783"
                           yFract="0.25566706"
                           z3="6.34972"
                           zFract="0.28576598"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13742"
                           xFract="0.25324882"
                           y3="-0.00543"
                           yFract="-0.00064336"
                           z3="6.15387"
                           zFract="0.27695185"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.11304"
                           xFract="-0.01339336"
                           y3="0.02211"
                           yFract="0.00261967"
                           z3="4.2728"
                           zFract="0.19229523"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.0223045"
                           y3="-0.09568"
                           yFract="-0.01133649"
                           z3="8.5245"
                           zFract="0.38364086"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24744905"
                           y3="2.14452"
                           yFract="0.25409005"
                           z3="4.22565"
                           zFract="0.19017327"/>
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                           xFract="0.23366706"
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                           yFract="0.23853199"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50272156"
                           y3="2.16559"
                           yFract="0.25658649"
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                           zFract="0.28289649"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74652844"
                           y3="0.01454"
                           yFract="0.00172275"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           yFract="0.00203199"
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                           yFract="0.01332227"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75061493"
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                           yFract="0.25765758"
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                           xFract="0.76339929"
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                           yFract="0.25305569"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.0001173"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25845972"
                           y3="4.31346"
                           yFract="0.51107346"
                           z3="6.52535"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.151">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.51274763"
                           y3="4.26269"
                           yFract="0.50505806"
                           z3="9.71545"
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                           y3="4.22414"
                           yFract="0.50049052"
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                           xFract="-0.00012204"
                           y3="2.11644"
                           yFract="0.25076303"
                           z3="4.26474"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="6.33114"
                           yFract="0.75013507"
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                           y3="0.02139"
                           yFract="0.00253436"
                           z3="8.45693"
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                           xFract="0.74706754"
                           y3="6.33622"
                           yFract="0.75073697"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49866114"
                           y3="0.03843"
                           yFract="0.00455332"
                           z3="6.35751"
                           zFract="0.28611656"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.8202891"
                           y3="4.24322"
                           yFract="0.50275118"
                           z3="8.33929"
                           zFract="0.37530558"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.11799"
                           xFract="0.25094668"
                           y3="6.38785"
                           yFract="0.75685427"
                           z3="6.40422"
                           zFract="0.28821872"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49696682"
                           y3="2.11482"
                           yFract="0.25057109"
                           z3="4.21208"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74919076"
                           y3="2.1390"
                           yFract="0.25343602"
                           z3="6.37857"
                           zFract="0.28706436"/>
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                           xFract="0.49951303"
                           y3="4.24273"
                           yFract="0.50269313"
                           z3="6.35044"
                           zFract="0.28579838"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="4.22276"
                           yFract="0.50032701"
                           z3="6.32092"
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                           xFract="0.00713626"
                           y3="6.46345"
                           yFract="0.76581161"
                           z3="8.86498"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.00645498"
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                           zFract="0.39014041"/>
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.00261"
                           yFract="0.00030924"
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                           zFract="0.18814851"/>
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                           xFract="0.49951422"
                           y3="2.0542"
                           yFract="0.24338863"
                           z3="8.61993"
                           zFract="0.38793564"/>
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                           x3="2.13995"
                           xFract="0.25354858"
                           y3="2.10114"
                           yFract="0.24895024"
                           z3="6.4138"
                           zFract="0.28864986"/>
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                           xFract="0.49898934"
                           y3="6.50427"
                           yFract="0.7706481"
                           z3="8.56304"
                           zFract="0.38537534"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00050118"
                           y3="1.97822"
                           yFract="0.23438626"
                           z3="8.56772"
                           zFract="0.38558596"/>
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                           xFract="0.22883057"
                           y3="4.21703"
                           yFract="0.4996481"
                           z3="8.58831"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.74903673"
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a38 a67" order="S"/>
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                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.32936"
                           xFract="0.51295735"
                           y3="4.26372"
                           yFract="0.50518009"
                           z3="9.71505"
                           zFract="0.43722097"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3323"
                           xFract="0.75027251"
                           y3="4.22404"
                           yFract="0.50047867"
                           z3="4.21158"
                           zFract="0.18954005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00101"
                           xFract="-0.00011967"
                           y3="2.11694"
                           yFract="0.25082227"
                           z3="4.26493"
                           zFract="0.19194104"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21765"
                           xFract="0.49972156"
                           y3="6.33155"
                           yFract="0.75018365"
                           z3="4.18924"
                           zFract="0.18853465"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32198"
                           xFract="0.74904976"
                           y3="0.02137"
                           yFract="0.00253199"
                           z3="8.45729"
                           zFract="0.38061611"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30522"
                           xFract="0.74706398"
                           y3="6.33649"
                           yFract="0.75076896"
                           z3="6.4047"
                           zFract="0.28824032"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20898"
                           xFract="0.49869431"
                           y3="0.03873"
                           yFract="0.00458886"
                           z3="6.35735"
                           zFract="0.28610936"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.92405"
                           xFract="0.82038507"
                           y3="4.24207"
                           yFract="0.50261493"
                           z3="8.33857"
                           zFract="0.37527318"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11797"
                           xFract="0.25094431"
                           y3="6.38792"
                           yFract="0.75686256"
                           z3="6.40443"
                           zFract="0.28822817"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1944"
                           xFract="0.49696682"
                           y3="2.11459"
                           yFract="0.25054384"
                           z3="4.21228"
                           zFract="0.18957156"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32294"
                           xFract="0.74916351"
                           y3="2.13916"
                           yFract="0.25345498"
                           z3="6.37818"
                           zFract="0.2870468"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21588"
                           xFract="0.49951185"
                           y3="4.24264"
                           yFract="0.50268246"
                           z3="6.35083"
                           zFract="0.28581593"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05282"
                           xFract="0.00625829"
                           y3="4.22283"
                           yFract="0.50033531"
                           z3="6.32065"
                           zFract="0.2844577"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05964"
                           xFract="0.00706635"
                           y3="6.46493"
                           yFract="0.76598697"
                           z3="8.86485"
                           zFract="0.39895815"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12719"
                           xFract="0.25203673"
                           y3="0.05402"
                           yFract="0.00640047"
                           z3="8.66894"
                           zFract="0.39014131"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09878"
                           xFract="0.24867062"
                           y3="0.00277"
                           yFract="0.0003282"
                           z3="4.18053"
                           zFract="0.18814266"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2160"
                           xFract="0.49952607"
                           y3="2.0540"
                           yFract="0.24336493"
                           z3="8.6201"
                           zFract="0.38794329"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13991"
                           xFract="0.25354384"
                           y3="2.10115"
                           yFract="0.24895142"
                           z3="6.41403"
                           zFract="0.28866022"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21148"
                           xFract="0.49899052"
                           y3="6.5046"
                           yFract="0.7706872"
                           z3="8.56313"
                           zFract="0.38537939"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00377"
                           xFract="-0.00044668"
                           y3="1.97783"
                           yFract="0.23434005"
                           z3="8.56804"
                           zFract="0.38560036"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93156"
                           xFract="0.22885782"
                           y3="4.2170"
                           yFract="0.49964455"
                           z3="8.5884"
                           zFract="0.38651665"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31934"
                           xFract="0.74873697"
                           y3="0.01313"
                           yFract="0.00155569"
                           z3="4.26654"
                           zFract="0.1920135"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10251"
                           xFract="0.24911256"
                           y3="4.20806"
                           yFract="0.49858531"
                           z3="4.24713"
                           zFract="0.19113996"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01873"
                           xFract="-0.00221919"
                           y3="6.32507"
                           yFract="0.74941588"
                           z3="4.24133"
                           zFract="0.19087894"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04248"
                           xFract="0.00503318"
                           y3="-0.04218"
                           yFract="-0.00499763"
                           z3="6.40444"
                           zFract="0.28822862"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00044"
                           xFract="-0.00005213"
                           y3="2.15617"
                           yFract="0.25547038"
                           z3="6.34603"
                           zFract="0.28559991"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1376"
                           xFract="0.25327014"
                           y3="-0.00344"
                           yFract="-0.00040758"
                           z3="6.15215"
                           zFract="0.27687444"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.01355095"
                           y3="0.02238"
                           yFract="0.00265166"
                           z3="4.2726"
                           zFract="0.19228623"/>
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                           xFract="-0.02235782"
                           y3="-0.09556"
                           yFract="-0.01132227"
                           z3="8.52232"
                           zFract="0.38354275"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2474218"
                           y3="2.14374"
                           yFract="0.25399763"
                           z3="4.22074"
                           zFract="0.1899523"/>
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                           x3="1.96742"
                           xFract="0.23310664"
                           y3="2.01286"
                           yFract="0.23849052"
                           z3="8.65853"
                           zFract="0.38967282"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2418"
                           xFract="0.50258294"
                           y3="2.16555"
                           yFract="0.25658175"
                           z3="6.2830"
                           zFract="0.28276328"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74625948"
                           y3="0.0159"
                           yFract="0.00188389"
                           z3="6.40657"
                           zFract="0.28832448"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50999763"
                           y3="0.01604"
                           yFract="0.00190047"
                           z3="4.24203"
                           zFract="0.19091044"/>
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                           x3="4.38673"
                           xFract="0.51975474"
                           y3="0.11922"
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.33837"
                           xFract="0.51402488"
                           y3="4.26742"
                           yFract="0.50561848"
                           z3="9.70646"
                           zFract="0.43683438"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33183"
                           xFract="0.75021682"
                           y3="4.22394"
                           yFract="0.50046682"
                           z3="4.21219"
                           zFract="0.18956751"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00123"
                           xFract="-0.00014573"
                           y3="2.11701"
                           yFract="0.25083057"
                           z3="4.26447"
                           zFract="0.19192034"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21831"
                           xFract="0.49979976"
                           y3="6.33173"
                           yFract="0.75020498"
                           z3="4.19021"
                           zFract="0.18857831"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32158"
                           xFract="0.74900237"
                           y3="0.0236"
                           yFract="0.00279621"
                           z3="8.45679"
                           zFract="0.38059361"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3053"
                           xFract="0.74707346"
                           y3="6.33714"
                           yFract="0.75084597"
                           z3="6.4063"
                           zFract="0.28831233"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20881"
                           xFract="0.49867417"
                           y3="0.04004"
                           yFract="0.00474408"
                           z3="6.35657"
                           zFract="0.28607426"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.9330"
                           xFract="0.8214455"
                           y3="4.23729"
                           yFract="0.50204858"
                           z3="8.33454"
                           zFract="0.37509181"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11715"
                           xFract="0.25084716"
                           y3="6.38853"
                           yFract="0.75693483"
                           z3="6.40488"
                           zFract="0.28824842"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19395"
                           xFract="0.49691351"
                           y3="2.1146"
                           yFract="0.25054502"
                           z3="4.21128"
                           zFract="0.18952655"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32226"
                           xFract="0.74908294"
                           y3="2.13981"
                           yFract="0.25353199"
                           z3="6.37652"
                           zFract="0.2869721"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21645"
                           xFract="0.49957938"
                           y3="4.24268"
                           yFract="0.5026872"
                           z3="6.35506"
                           zFract="0.2860063"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05404"
                           xFract="0.00640284"
                           y3="4.22238"
                           yFract="0.50028199"
                           z3="6.31807"
                           zFract="0.28434158"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05883"
                           xFract="0.00697038"
                           y3="6.4654"
                           yFract="0.76604265"
                           z3="8.86484"
                           zFract="0.3989577"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12456"
                           xFract="0.25172512"
                           y3="0.05362"
                           yFract="0.00635308"
                           z3="8.66946"
                           zFract="0.39016472"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09854"
                           xFract="0.24864218"
                           y3="0.00287"
                           yFract="0.00034005"
                           z3="4.18024"
                           zFract="0.18812961"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21574"
                           xFract="0.49949526"
                           y3="2.05315"
                           yFract="0.24326422"
                           z3="8.62238"
                           zFract="0.3880459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14002"
                           xFract="0.25355687"
                           y3="2.10144"
                           yFract="0.24898578"
                           z3="6.41335"
                           zFract="0.28862961"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21178"
                           xFract="0.49902607"
                           y3="6.50974"
                           yFract="0.77129621"
                           z3="8.56074"
                           zFract="0.38527183"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00397"
                           xFract="-0.00047038"
                           y3="1.97625"
                           yFract="0.23415284"
                           z3="8.56843"
                           zFract="0.38561791"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93198"
                           xFract="0.22890758"
                           y3="4.21562"
                           yFract="0.49948104"
                           z3="8.58951"
                           zFract="0.38656661"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31698"
                           xFract="0.74845735"
                           y3="0.01228"
                           yFract="0.00145498"
                           z3="4.26572"
                           zFract="0.1919766"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10271"
                           xFract="0.24913626"
                           y3="4.20822"
                           yFract="0.49860427"
                           z3="4.24689"
                           zFract="0.19112916"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01896"
                           xFract="-0.00224645"
                           y3="6.32516"
                           yFract="0.74942654"
                           z3="4.24072"
                           zFract="0.19085149"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0424"
                           xFract="0.0050237"
                           y3="-0.04225"
                           yFract="-0.00500592"
                           z3="6.40425"
                           zFract="0.28822007"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00112"
                           xFract="0.0001327"
                           y3="2.1555"
                           yFract="0.255391"
                           z3="6.34279"
                           zFract="0.2854541"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25323934"
                           y3="-0.00273"
                           yFract="-0.00032346"
                           z3="6.1513"
                           zFract="0.27683618"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01337441"
                           y3="0.02217"
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                           xFract="-0.02228081"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.156">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.51447749"
                           y3="4.26899"
                           yFract="0.5058045"
                           z3="9.70101"
                           zFract="0.43658911"/>
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                           xFract="0.75019076"
                           y3="4.22387"
                           yFract="0.50045853"
                           z3="4.21253"
                           zFract="0.18958281"/>
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                           xFract="-0.00015758"
                           y3="2.1171"
                           yFract="0.25084123"
                           z3="4.26427"
                           zFract="0.19191134"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21865"
                           xFract="0.49984005"
                           y3="6.33185"
                           yFract="0.75021919"
                           z3="4.19071"
                           zFract="0.18860081"/>
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                           xFract="0.74897986"
                           y3="0.0246"
                           yFract="0.00291469"
                           z3="8.45661"
                           zFract="0.38058551"/>
                     <atom elementType="Ni"
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                           x3="6.30535"
                           xFract="0.74707938"
                           y3="6.33748"
                           yFract="0.75088626"
                           z3="6.40702"
                           zFract="0.28834473"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20879"
                           xFract="0.4986718"
                           y3="0.04068"
                           yFract="0.00481991"
                           z3="6.3562"
                           zFract="0.28605761"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.93728"
                           xFract="0.82195261"
                           y3="4.23488"
                           yFract="0.50176303"
                           z3="8.33261"
                           zFract="0.37500495"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11679"
                           xFract="0.2508045"
                           y3="6.38874"
                           yFract="0.75695972"
                           z3="6.4051"
                           zFract="0.28825833"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19376"
                           xFract="0.496891"
                           y3="2.11459"
                           yFract="0.25054384"
                           z3="4.21091"
                           zFract="0.1895099"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32194"
                           xFract="0.74904502"
                           y3="2.14009"
                           yFract="0.25356517"
                           z3="6.3757"
                           zFract="0.28693519"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21668"
                           xFract="0.49960664"
                           y3="4.24268"
                           yFract="0.5026872"
                           z3="6.35702"
                           zFract="0.28609451"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05463"
                           xFract="0.00647275"
                           y3="4.22221"
                           yFract="0.50026185"
                           z3="6.31686"
                           zFract="0.28428713"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05835"
                           xFract="0.00691351"
                           y3="6.46581"
                           yFract="0.76609123"
                           z3="8.86483"
                           zFract="0.39895725"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="2.12329"
                           xFract="0.25157464"
                           y3="0.05336"
                           yFract="0.00632227"
                           z3="8.6697"
                           zFract="0.39017552"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09844"
                           xFract="0.24863033"
                           y3="0.00294"
                           yFract="0.00034834"
                           z3="4.18007"
                           zFract="0.18812196"/>
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                           id="a28"
                           x3="4.21563"
                           xFract="0.49948223"
                           y3="2.05272"
                           yFract="0.24321327"
                           z3="8.62339"
                           zFract="0.38809136"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14007"
                           xFract="0.2535628"
                           y3="2.10157"
                           yFract="0.24900118"
                           z3="6.41309"
                           zFract="0.28861791"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2119"
                           xFract="0.49904028"
                           y3="6.5121"
                           yFract="0.77157583"
                           z3="8.55968"
                           zFract="0.38522412"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="-0.0040"
                           xFract="-0.00047393"
                           y3="1.97547"
                           yFract="0.23406043"
                           z3="8.56866"
                           zFract="0.38562826"/>
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                           id="a33"
                           x3="1.93221"
                           xFract="0.22893483"
                           y3="4.2150"
                           yFract="0.49940758"
                           z3="8.59001"
                           zFract="0.38658911"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31566"
                           xFract="0.74830095"
                           y3="0.01189"
                           yFract="0.00140877"
                           z3="4.2653"
                           zFract="0.1919577"/>
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                           xFract="0.24914692"
                           y3="4.20831"
                           yFract="0.49861493"
                           z3="4.2468"
                           zFract="0.19112511"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00225829"
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                           yFract="0.74943365"
                           z3="4.24041"
                           zFract="0.19083753"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00501659"
                           y3="-0.04229"
                           yFract="-0.00501066"
                           z3="6.40424"
                           zFract="0.28821962"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00184"
                           xFract="0.00021801"
                           y3="2.15516"
                           yFract="0.25535071"
                           z3="6.34121"
                           zFract="0.28538299"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25322512"
                           y3="-0.00238"
                           yFract="-0.00028199"
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                           zFract="0.27682043"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.00261019"
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                           xFract="-0.02224171"
                           y3="-0.09767"
                           yFract="-0.01157227"
                           z3="8.52051"
                           zFract="0.3834613"/>
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                           xFract="0.2500"
                           y3="2.1100"
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                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.36508"
                           xFract="0.51718957"
                           y3="4.27844"
                           yFract="0.50692417"
                           z3="9.66833"
                           zFract="0.43511836"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33029"
                           xFract="0.75003436"
                           y3="4.22348"
                           yFract="0.50041232"
                           z3="4.21455"
                           zFract="0.18967372"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0019"
                           xFract="-0.00022512"
                           y3="2.11764"
                           yFract="0.25090521"
                           z3="4.26308"
                           zFract="0.19185779"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22067"
                           xFract="0.50007938"
                           y3="6.33254"
                           yFract="0.75030095"
                           z3="4.19374"
                           zFract="0.18873717"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32021"
                           xFract="0.74884005"
                           y3="0.03064"
                           yFract="0.00363033"
                           z3="8.45553"
                           zFract="0.3805369"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30569"
                           xFract="0.74711967"
                           y3="6.3395"
                           yFract="0.75112559"
                           z3="6.41138"
                           zFract="0.28854095"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20864"
                           xFract="0.49865403"
                           y3="0.04453"
                           yFract="0.00527607"
                           z3="6.35399"
                           zFract="0.28595815"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.9630"
                           xFract="0.8250"
                           y3="4.22044"
                           yFract="0.50005213"
                           z3="8.32106"
                           zFract="0.37448515"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11465"
                           xFract="0.25055095"
                           y3="6.39005"
                           yFract="0.75711493"
                           z3="6.40644"
                           zFract="0.28831863"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1926"
                           xFract="0.49675355"
                           y3="2.11454"
                           yFract="0.25053791"
                           z3="4.20867"
                           zFract="0.18940909"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32007"
                           xFract="0.74882346"
                           y3="2.14182"
                           yFract="0.25377014"
                           z3="6.37078"
                           zFract="0.28671377"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21811"
                           xFract="0.49977607"
                           y3="4.24272"
                           yFract="0.50269194"
                           z3="6.36882"
                           zFract="0.28662556"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05815"
                           xFract="0.00688981"
                           y3="4.22121"
                           yFract="0.50014336"
                           z3="6.30961"
                           zFract="0.28396085"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05549"
                           xFract="0.00657464"
                           y3="6.46828"
                           yFract="0.76638389"
                           z3="8.8648"
                           zFract="0.3989559"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11568"
                           xFract="0.25067299"
                           y3="0.05183"
                           yFract="0.006141"
                           z3="8.67113"
                           zFract="0.39023987"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09785"
                           xFract="0.24856043"
                           y3="0.00335"
                           yFract="0.00039692"
                           z3="4.17903"
                           zFract="0.18807516"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21496"
                           xFract="0.49940284"
                           y3="2.05009"
                           yFract="0.24290166"
                           z3="8.6295"
                           zFract="0.38836634"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14031"
                           xFract="0.25359123"
                           y3="2.10232"
                           yFract="0.24909005"
                           z3="6.41158"
                           zFract="0.28854995"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21264"
                           xFract="0.49912796"
                           y3="6.52626"
                           yFract="0.77325355"
                           z3="8.55336"
                           zFract="0.38493969"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00418"
                           xFract="-0.00049526"
                           y3="1.9708"
                           yFract="0.23350711"
                           z3="8.57005"
                           zFract="0.38569082"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93358"
                           xFract="0.22909716"
                           y3="4.21132"
                           yFract="0.49897156"
                           z3="8.59299"
                           zFract="0.38672322"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.30771"
                           xFract="0.747359"
                           y3="0.00953"
                           yFract="0.00112915"
                           z3="4.26276"
                           zFract="0.19184338"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10333"
                           xFract="0.24920972"
                           y3="4.20884"
                           yFract="0.49867773"
                           z3="4.2463"
                           zFract="0.19110261"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01967"
                           xFract="-0.00233057"
                           y3="6.32557"
                           yFract="0.74947512"
                           z3="4.23851"
                           zFract="0.19075203"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04199"
                           xFract="0.00497512"
                           y3="-0.04252"
                           yFract="-0.00503791"
                           z3="6.40417"
                           zFract="0.28821647"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00616"
                           xFract="0.00072986"
                           y3="2.15316"
                           yFract="0.25511374"
                           z3="6.33171"
                           zFract="0.28495545"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13647"
                           xFract="0.25313626"
                           y3="-0.00028"
                           yFract="-0.00003318"
                           z3="6.14886"
                           zFract="0.27672637"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10703"
                           xFract="-0.01268128"
                           y3="0.02124"
                           yFract="0.00251659"
                           z3="4.27172"
                           zFract="0.19224662"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.18573"
                           xFract="-0.02200592"
                           y3="-0.10208"
                           yFract="-0.01209479"
                           z3="8.51711"
                           zFract="0.38330828"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24753791"
                           y3="2.14239"
                           yFract="0.25383768"
                           z3="4.20805"
                           zFract="0.18938119"/>
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                           xFract="0.2317346"
                           y3="2.01169"
                           yFract="0.2383519"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50220142"
                           y3="2.16628"
                           yFract="0.25666825"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00253791"
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                           xFract="0.2500"
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                           xFract="0.25798815"
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                           yFract="0.5000"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.159">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.51636967"
                           y3="4.27559"
                           yFract="0.50658649"
                           z3="9.67821"
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                           y3="4.2236"
                           yFract="0.50042654"
                           z3="4.21394"
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                           x3="-0.00172"
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                           y3="2.11748"
                           yFract="0.25088626"
                           z3="4.26344"
                           zFract="0.19187399"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.50000592"
                           y3="6.33233"
                           yFract="0.75027607"
                           z3="4.19282"
                           zFract="0.18869577"/>
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                           xFract="0.74888152"
                           y3="0.02882"
                           yFract="0.00341469"
                           z3="8.45585"
                           zFract="0.38055131"/>
                     <atom elementType="Ni"
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                           x3="6.30559"
                           xFract="0.74710782"
                           y3="6.33889"
                           yFract="0.75105332"
                           z3="6.41006"
                           zFract="0.28848155"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20868"
                           xFract="0.49865877"
                           y3="0.04337"
                           yFract="0.00513863"
                           z3="6.35466"
                           zFract="0.2859883"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.95523"
                           xFract="0.82407938"
                           y3="4.22481"
                           yFract="0.50056991"
                           z3="8.32456"
                           zFract="0.37464266"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1153"
                           xFract="0.25062796"
                           y3="6.38966"
                           yFract="0.75706872"
                           z3="6.40604"
                           zFract="0.28830063"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19295"
                           xFract="0.49679502"
                           y3="2.11455"
                           yFract="0.2505391"
                           z3="4.20934"
                           zFract="0.18943924"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="6.32064"
                           xFract="0.748891"
                           y3="2.1413"
                           yFract="0.25370853"
                           z3="6.37227"
                           zFract="0.28678083"/>
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                           x3="4.21768"
                           xFract="0.49972512"
                           y3="4.24271"
                           yFract="0.50269076"
                           z3="6.36525"
                           zFract="0.2864649"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00676303"
                           y3="4.22151"
                           yFract="0.50017891"
                           z3="6.3118"
                           zFract="0.28405941"/>
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                           xFract="0.00667773"
                           y3="6.46753"
                           yFract="0.76629502"
                           z3="8.86481"
                           zFract="0.39895635"/>
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                           id="a24"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2509455"
                           y3="0.0523"
                           yFract="0.00619668"
                           z3="8.6707"
                           zFract="0.39022052"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09803"
                           xFract="0.24858175"
                           y3="0.00323"
                           yFract="0.0003827"
                           z3="4.17934"
                           zFract="0.18808911"/>
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                           x3="4.21517"
                           xFract="0.49942773"
                           y3="2.05089"
                           yFract="0.24299645"
                           z3="8.62765"
                           zFract="0.38828308"/>
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                           id="a29"
                           x3="2.14024"
                           xFract="0.25358294"
                           y3="2.1021"
                           yFract="0.24906398"
                           z3="6.41204"
                           zFract="0.28857066"/>
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                           x3="4.21242"
                           xFract="0.4991019"
                           y3="6.52198"
                           yFract="0.77274645"
                           z3="8.55527"
                           zFract="0.38502565"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00048934"
                           y3="1.97221"
                           yFract="0.23367417"
                           z3="8.56963"
                           zFract="0.38567192"/>
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                           xFract="0.22904739"
                           y3="4.21243"
                           yFract="0.49910308"
                           z3="8.59209"
                           zFract="0.38668272"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74764336"
                           y3="0.01025"
                           yFract="0.00121445"
                           z3="4.26352"
                           zFract="0.19187759"/>
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                           y3="4.20868"
                           yFract="0.49865877"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.74946327"
                           z3="4.23908"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
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                     <bond atomRefs2="a26 a56" order="S"/>
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                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
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                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.35836"
                           xFract="0.51639336"
                           y3="4.27574"
                           yFract="0.50660427"
                           z3="9.67173"
                           zFract="0.43527138"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33058"
                           xFract="0.75006872"
                           y3="4.22357"
                           yFract="0.50042299"
                           z3="4.21407"
                           zFract="0.18965212"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00171"
                           xFract="-0.00020261"
                           y3="2.11728"
                           yFract="0.25086256"
                           z3="4.26318"
                           zFract="0.19186229"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21957"
                           xFract="0.49994905"
                           y3="6.33208"
                           yFract="0.75024645"
                           z3="4.19255"
                           zFract="0.18868362"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32074"
                           xFract="0.74890284"
                           y3="0.02928"
                           yFract="0.00346919"
                           z3="8.45573"
                           zFract="0.3805459"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3058"
                           xFract="0.7471327"
                           y3="6.33903"
                           yFract="0.75106991"
                           z3="6.41005"
                           zFract="0.2884811"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20869"
                           xFract="0.49865995"
                           y3="0.04368"
                           yFract="0.00517536"
                           z3="6.35462"
                           zFract="0.2859865"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.95777"
                           xFract="0.82438033"
                           y3="4.22326"
                           yFract="0.50038626"
                           z3="8.32435"
                           zFract="0.37463321"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11538"
                           xFract="0.25063744"
                           y3="6.38923"
                           yFract="0.75701777"
                           z3="6.40596"
                           zFract="0.28829703"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19296"
                           xFract="0.49679621"
                           y3="2.11478"
                           yFract="0.25056635"
                           z3="4.20967"
                           zFract="0.1894541"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32078"
                           xFract="0.74890758"
                           y3="2.14104"
                           yFract="0.25367773"
                           z3="6.37187"
                           zFract="0.28676283"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21755"
                           xFract="0.49970972"
                           y3="4.24265"
                           yFract="0.50268365"
                           z3="6.36583"
                           zFract="0.286491"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05737"
                           xFract="0.00679739"
                           y3="4.2218"
                           yFract="0.50021327"
                           z3="6.31139"
                           zFract="0.28404095"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05596"
                           xFract="0.00663033"
                           y3="6.46711"
                           yFract="0.76624526"
                           z3="8.86506"
                           zFract="0.3989676"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11765"
                           xFract="0.2509064"
                           y3="0.05217"
                           yFract="0.00618128"
                           z3="8.67075"
                           zFract="0.39022277"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09803"
                           xFract="0.24858175"
                           y3="0.00329"
                           yFract="0.00038981"
                           z3="4.17912"
                           zFract="0.18807921"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21509"
                           xFract="0.49941825"
                           y3="2.05069"
                           yFract="0.24297275"
                           z3="8.62769"
                           zFract="0.38828488"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14022"
                           xFract="0.25358057"
                           y3="2.10199"
                           yFract="0.24905095"
                           z3="6.41221"
                           zFract="0.28857831"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21236"
                           xFract="0.49909479"
                           y3="6.5226"
                           yFract="0.77281991"
                           z3="8.55514"
                           zFract="0.3850198"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00426"
                           xFract="-0.00050474"
                           y3="1.97191"
                           yFract="0.23363863"
                           z3="8.56974"
                           zFract="0.38567687"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93353"
                           xFract="0.22909123"
                           y3="4.21236"
                           yFract="0.49909479"
                           z3="8.5922"
                           zFract="0.38668767"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31103"
                           xFract="0.74775237"
                           y3="0.01017"
                           yFract="0.00120498"
                           z3="4.26336"
                           zFract="0.19187039"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10343"
                           xFract="0.24922156"
                           y3="4.2088"
                           yFract="0.49867299"
                           z3="4.24657"
                           zFract="0.19111476"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01951"
                           xFract="-0.00231161"
                           y3="6.32568"
                           yFract="0.74948815"
                           z3="4.23906"
                           zFract="0.19077678"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0418"
                           xFract="0.00495261"
                           y3="-0.04238"
                           yFract="-0.00502133"
                           z3="6.4041"
                           zFract="0.28821332"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00496"
                           xFract="0.00058768"
                           y3="2.15345"
                           yFract="0.2551481"
                           z3="6.33419"
                           zFract="0.28506706"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13694"
                           xFract="0.25319194"
                           y3="-0.00049"
                           yFract="-0.00005806"
                           z3="6.14969"
                           zFract="0.27676373"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="-0.10896"
                           xFract="-0.01290995"
                           y3="0.02144"
                           yFract="0.00254028"
                           z3="4.27172"
                           zFract="0.19224662"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.02212915"
                           y3="-0.10039"
                           yFract="-0.01189455"
                           z3="8.51799"
                           zFract="0.38334788"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24753081"
                           y3="2.14274"
                           yFract="0.25387915"
                           z3="4.21012"
                           zFract="0.18947435"/>
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                           xFract="0.23199171"
                           y3="2.01169"
                           yFract="0.2383519"
                           z3="8.66543"
                           zFract="0.38998335"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23895"
                           xFract="0.50224526"
                           y3="2.1662"
                           yFract="0.25665877"
                           z3="6.27826"
                           zFract="0.28254995"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74573223"
                           y3="0.02063"
                           yFract="0.00244431"
                           z3="6.39911"
                           zFract="0.28798875"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51021209"
                           y3="0.01395"
                           yFract="0.00165284"
                           z3="4.23922"
                           zFract="0.19078398"/>
                     <atom elementType="O"
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                           x3="4.38647"
                           xFract="0.51972393"
                           y3="0.13358"
                           yFract="0.01582701"
                           z3="8.42847"
                           zFract="0.37931908"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33528"
                           xFract="0.75062559"
                           y3="2.17446"
                           yFract="0.25763744"
                           z3="4.24901"
                           zFract="0.19122457"/>
                     <atom elementType="O"
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                           x3="6.44437"
                           xFract="0.76355095"
                           y3="2.13427"
                           yFract="0.25287559"
                           z3="8.49766"
                           zFract="0.38243294"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a36 a77" order="S"/>
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                     <bond atomRefs2="a40 a45" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.36494"
                           xFract="0.51717299"
                           y3="4.28091"
                           yFract="0.50721682"
                           z3="9.66389"
                           zFract="0.43491854"/>
                     <atom elementType="Ni"
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                           x3="6.3302"
                           xFract="0.7500237"
                           y3="4.22356"
                           yFract="0.5004218"
                           z3="4.21432"
                           zFract="0.18966337"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0013"
                           xFract="-0.00015403"
                           y3="2.11589"
                           yFract="0.25069787"
                           z3="4.26165"
                           zFract="0.19179343"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21612"
                           xFract="0.49954028"
                           y3="6.33036"
                           yFract="0.75004265"
                           z3="4.19016"
                           zFract="0.18857606"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.32179"
                           xFract="0.74902725"
                           y3="0.03045"
                           yFract="0.00360782"
                           z3="8.4552"
                           zFract="0.38052205"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30689"
                           xFract="0.74726185"
                           y3="6.33945"
                           yFract="0.75111967"
                           z3="6.40873"
                           zFract="0.28842169"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2087"
                           xFract="0.49866114"
                           y3="0.04462"
                           yFract="0.00528673"
                           z3="6.3549"
                           zFract="0.2859991"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.96703"
                           xFract="0.82547749"
                           y3="4.21633"
                           yFract="0.49956517"
                           z3="8.32552"
                           zFract="0.37468587"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11705"
                           xFract="0.25083531"
                           y3="6.38654"
                           yFract="0.75669905"
                           z3="6.4050"
                           zFract="0.28825383"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19341"
                           xFract="0.49684953"
                           y3="2.11629"
                           yFract="0.25074526"
                           z3="4.21252"
                           zFract="0.18958236"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32203"
                           xFract="0.74905569"
                           y3="2.13866"
                           yFract="0.25339573"
                           z3="6.37059"
                           zFract="0.28670522"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21643"
                           xFract="0.49957701"
                           y3="4.24212"
                           yFract="0.50262085"
                           z3="6.36628"
                           zFract="0.28651125"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05834"
                           xFract="0.00691232"
                           y3="4.22418"
                           yFract="0.50049526"
                           z3="6.31081"
                           zFract="0.28401485"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05374"
                           xFract="0.0063673"
                           y3="6.46427"
                           yFract="0.76590877"
                           z3="8.86682"
                           zFract="0.3990468"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11774"
                           xFract="0.25091706"
                           y3="0.05162"
                           yFract="0.00611611"
                           z3="8.67053"
                           zFract="0.39021287"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0983"
                           xFract="0.24861374"
                           y3="0.00372"
                           yFract="0.00044076"
                           z3="4.17834"
                           zFract="0.1880441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21488"
                           xFract="0.49939336"
                           y3="2.05082"
                           yFract="0.24298815"
                           z3="8.62625"
                           zFract="0.38822007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14008"
                           xFract="0.25356398"
                           y3="2.10082"
                           yFract="0.24891232"
                           z3="6.41401"
                           zFract="0.28865932"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21205"
                           xFract="0.49905806"
                           y3="6.52283"
                           yFract="0.77284716"
                           z3="8.55605"
                           zFract="0.38506076"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00484"
                           xFract="-0.00057346"
                           y3="1.97113"
                           yFract="0.23354621"
                           z3="8.57008"
                           zFract="0.38569217"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93622"
                           xFract="0.22940995"
                           y3="4.21304"
                           yFract="0.49917536"
                           z3="8.59244"
                           zFract="0.38669847"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31882"
                           xFract="0.74867536"
                           y3="0.01037"
                           yFract="0.00122867"
                           z3="4.26308"
                           zFract="0.19185779"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10512"
                           xFract="0.2494218"
                           y3="4.20931"
                           yFract="0.49873341"
                           z3="4.24742"
                           zFract="0.19115302"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01951"
                           xFract="-0.00231161"
                           y3="6.32702"
                           yFract="0.74964692"
                           z3="4.2392"
                           zFract="0.19078308"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04003"
                           xFract="0.00474289"
                           y3="-0.04175"
                           yFract="-0.00494668"
                           z3="6.40351"
                           zFract="0.28818677"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00423"
                           xFract="0.00050118"
                           y3="2.15334"
                           yFract="0.25513507"
                           z3="6.33415"
                           zFract="0.28506526"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1388"
                           xFract="0.25341232"
                           y3="0.00133"
                           yFract="0.00015758"
                           z3="6.15173"
                           zFract="0.27685554"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11296"
                           xFract="-0.01338389"
                           y3="0.02138"
                           yFract="0.00253318"
                           z3="4.27049"
                           zFract="0.19219127"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.19057"
                           xFract="-0.02257938"
                           y3="-0.09708"
                           yFract="-0.01150237"
                           z3="8.51807"
                           zFract="0.38335149"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08987"
                           xFract="0.24761493"
                           y3="2.14376"
                           yFract="0.2540"
                           z3="4.20932"
                           zFract="0.18943834"/>
                     <atom elementType="O"
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                           x3="1.9595"
                           xFract="0.23216825"
                           y3="2.01042"
                           yFract="0.23820142"
                           z3="8.66603"
                           zFract="0.39001035"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.36536"
                           xFract="0.51722275"
                           y3="4.28132"
                           yFract="0.5072654"
                           z3="9.6648"
                           zFract="0.4349595"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33028"
                           xFract="0.75003318"
                           y3="4.22363"
                           yFract="0.50043009"
                           z3="4.21442"
                           zFract="0.18966787"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00125"
                           xFract="-0.0001481"
                           y3="2.11629"
                           yFract="0.25074526"
                           z3="4.26169"
                           zFract="0.19179523"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21695"
                           xFract="0.49963863"
                           y3="6.33078"
                           yFract="0.75009242"
                           z3="4.19071"
                           zFract="0.18860081"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3210"
                           xFract="0.74893365"
                           y3="0.03025"
                           yFract="0.00358412"
                           z3="8.45533"
                           zFract="0.3805279"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30664"
                           xFract="0.74723223"
                           y3="6.33939"
                           yFract="0.75111256"
                           z3="6.4089"
                           zFract="0.28842934"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20883"
                           xFract="0.49867654"
                           y3="0.0444"
                           yFract="0.00526066"
                           z3="6.35485"
                           zFract="0.28599685"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.96563"
                           xFract="0.82531161"
                           y3="4.21579"
                           yFract="0.49950118"
                           z3="8.3246"
                           zFract="0.37464446"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11714"
                           xFract="0.25084597"
                           y3="6.38701"
                           yFract="0.75675474"
                           z3="6.40504"
                           zFract="0.28825563"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19345"
                           xFract="0.49685427"
                           y3="2.11609"
                           yFract="0.25072156"
                           z3="4.2123"
                           zFract="0.18957246"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32192"
                           xFract="0.74904265"
                           y3="2.13892"
                           yFract="0.25342654"
                           z3="6.37068"
                           zFract="0.28670927"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21681"
                           xFract="0.49962204"
                           y3="4.2422"
                           yFract="0.50263033"
                           z3="6.36632"
                           zFract="0.28651305"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0582"
                           xFract="0.00689573"
                           y3="4.22407"
                           yFract="0.50048223"
                           z3="6.31087"
                           zFract="0.28401755"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05345"
                           xFract="0.00633294"
                           y3="6.46551"
                           yFract="0.76605569"
                           z3="8.86662"
                           zFract="0.3990378"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11781"
                           xFract="0.25092536"
                           y3="0.05147"
                           yFract="0.00609834"
                           z3="8.67045"
                           zFract="0.39020927"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09838"
                           xFract="0.24862322"
                           y3="0.00382"
                           yFract="0.00045261"
                           z3="4.17868"
                           zFract="0.18805941"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21486"
                           xFract="0.499391"
                           y3="2.05099"
                           yFract="0.24300829"
                           z3="8.62607"
                           zFract="0.38821197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13996"
                           xFract="0.25354976"
                           y3="2.1008"
                           yFract="0.24890995"
                           z3="6.41406"
                           zFract="0.28866157"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21232"
                           xFract="0.49909005"
                           y3="6.52273"
                           yFract="0.77283531"
                           z3="8.55609"
                           zFract="0.38506256"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0044"
                           xFract="-0.00052133"
                           y3="1.97114"
                           yFract="0.23354739"
                           z3="8.57005"
                           zFract="0.38569082"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93554"
                           xFract="0.22932938"
                           y3="4.2133"
                           yFract="0.49920616"
                           z3="8.59267"
                           zFract="0.38670882"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31684"
                           xFract="0.74844076"
                           y3="0.0104"
                           yFract="0.00123223"
                           z3="4.26308"
                           zFract="0.19185779"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10498"
                           xFract="0.24940521"
                           y3="4.20918"
                           yFract="0.49871801"
                           z3="4.24733"
                           zFract="0.19114896"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01949"
                           xFract="-0.00230924"
                           y3="6.3269"
                           yFract="0.7496327"
                           z3="4.23903"
                           zFract="0.19077543"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04033"
                           xFract="0.00477844"
                           y3="-0.04183"
                           yFract="-0.00495616"
                           z3="6.40369"
                           zFract="0.28819487"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.00433"
                           xFract="0.00051303"
                           y3="2.15364"
                           yFract="0.25517062"
                           z3="6.33419"
                           zFract="0.28506706"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13839"
                           xFract="0.25336374"
                           y3="0.00097"
                           yFract="0.00011493"
                           z3="6.15154"
                           zFract="0.27684698"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11182"
                           xFract="-0.01324882"
                           y3="0.02138"
                           yFract="0.00253318"
                           z3="4.27054"
                           zFract="0.19219352"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.1901"
                           xFract="-0.0225237"
                           y3="-0.09793"
                           yFract="-0.01160308"
                           z3="8.51826"
                           zFract="0.38336004"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24758886"
                           y3="2.14392"
                           yFract="0.25401896"
                           z3="4.20949"
                           zFract="0.18944599"/>
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                           xFract="0.23216825"
                           y3="2.01071"
                           yFract="0.23823578"
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                           zFract="0.3900081"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50215995"
                           y3="2.1666"
                           yFract="0.25670616"
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                           zFract="0.28257246"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.167">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.51767891"
                           y3="4.2845"
                           yFract="0.50764218"
                           z3="9.66306"
                           zFract="0.43488119"/>
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                           xFract="0.75003318"
                           y3="4.22377"
                           yFract="0.50044668"
                           z3="4.21473"
                           zFract="0.18968182"/>
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                           id="a3"
                           x3="-0.00096"
                           xFract="-0.00011374"
                           y3="2.11644"
                           yFract="0.25076303"
                           z3="4.26107"
                           zFract="0.19176733"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21706"
                           xFract="0.49965166"
                           y3="6.33084"
                           yFract="0.75009953"
                           z3="4.19075"
                           zFract="0.18860261"/>
                     <atom elementType="Ni"
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                           x3="6.3199"
                           xFract="0.74880332"
                           y3="0.0304"
                           yFract="0.0036019"
                           z3="8.45534"
                           zFract="0.38052835"/>
                     <atom elementType="Ni"
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                           x3="6.30664"
                           xFract="0.74723223"
                           y3="6.33945"
                           yFract="0.75111967"
                           z3="6.40864"
                           zFract="0.28841764"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20909"
                           xFract="0.49870735"
                           y3="0.04439"
                           yFract="0.00525948"
                           z3="6.3549"
                           zFract="0.2859991"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.96705"
                           xFract="0.82547986"
                           y3="4.21154"
                           yFract="0.49899763"
                           z3="8.32327"
                           zFract="0.37458461"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11808"
                           xFract="0.25095735"
                           y3="6.38673"
                           yFract="0.75672156"
                           z3="6.40467"
                           zFract="0.28823897"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19372"
                           xFract="0.49688626"
                           y3="2.11637"
                           yFract="0.25075474"
                           z3="4.21315"
                           zFract="0.18961071"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32228"
                           xFract="0.74908531"
                           y3="2.13833"
                           yFract="0.25335664"
                           z3="6.37028"
                           zFract="0.28669127"/>
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                           id="a20"
                           x3="4.21705"
                           xFract="0.49965047"
                           y3="4.24213"
                           yFract="0.50262204"
                           z3="6.36661"
                           zFract="0.2865261"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.05838"
                           xFract="0.00691706"
                           y3="4.22493"
                           yFract="0.50058412"
                           z3="6.31072"
                           zFract="0.2840108"/>
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                           x3="0.05185"
                           xFract="0.00614336"
                           y3="6.46671"
                           yFract="0.76619787"
                           z3="8.86701"
                           zFract="0.39905536"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11798"
                           xFract="0.2509455"
                           y3="0.05092"
                           yFract="0.00603318"
                           z3="8.67019"
                           zFract="0.39019757"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09865"
                           xFract="0.24865521"
                           y3="0.00421"
                           yFract="0.00049882"
                           z3="4.17899"
                           zFract="0.18807336"/>
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                           id="a28"
                           x3="4.21473"
                           xFract="0.49937559"
                           y3="2.0514"
                           yFract="0.24305687"
                           z3="8.62503"
                           zFract="0.38816517"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13965"
                           xFract="0.25351303"
                           y3="2.10021"
                           yFract="0.24884005"
                           z3="6.41499"
                           zFract="0.28870342"/>
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                           id="a30"
                           x3="4.21272"
                           xFract="0.49913744"
                           y3="6.52262"
                           yFract="0.77282227"
                           z3="8.55659"
                           zFract="0.38508506"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="-0.00378"
                           xFract="-0.00044787"
                           y3="1.97081"
                           yFract="0.23350829"
                           z3="8.57014"
                           zFract="0.38569487"/>
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                           id="a33"
                           x3="1.93539"
                           xFract="0.22931161"
                           y3="4.21414"
                           yFract="0.49930569"
                           z3="8.59326"
                           zFract="0.38673537"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74838863"
                           y3="0.01057"
                           yFract="0.00125237"
                           z3="4.26294"
                           zFract="0.19185149"/>
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                           x3="2.10547"
                           xFract="0.24946327"
                           y3="4.20915"
                           yFract="0.49871445"
                           z3="4.24754"
                           zFract="0.19115842"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00230332"
                           y3="6.32727"
                           yFract="0.74967654"
                           z3="4.23876"
                           zFract="0.19076328"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00475237"
                           y3="-0.0417"
                           yFract="-0.00494076"
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                           zFract="0.28819937"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                     <bond atomRefs2="a17 a79" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
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                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.37112"
                           xFract="0.51790521"
                           y3="4.2863"
                           yFract="0.50785545"
                           z3="9.66028"
                           zFract="0.43475608"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33031"
                           xFract="0.75003673"
                           y3="4.22388"
                           yFract="0.50045972"
                           z3="4.21492"
                           zFract="0.18969037"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00076"
                           xFract="-0.00009005"
                           y3="2.11662"
                           yFract="0.25078436"
                           z3="4.26073"
                           zFract="0.19175203"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21726"
                           xFract="0.49967536"
                           y3="6.33096"
                           yFract="0.75011374"
                           z3="4.19087"
                           zFract="0.18860801"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31913"
                           xFract="0.74871209"
                           y3="0.03046"
                           yFract="0.003609"
                           z3="8.4554"
                           zFract="0.38053105"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30663"
                           xFract="0.74723104"
                           y3="6.33944"
                           yFract="0.75111848"
                           z3="6.40856"
                           zFract="0.28841404"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20928"
                           xFract="0.49872986"
                           y3="0.04433"
                           yFract="0.00525237"
                           z3="6.35493"
                           zFract="0.28600045"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.9680"
                           xFract="0.82559242"
                           y3="4.20861"
                           yFract="0.49865047"
                           z3="8.32234"
                           zFract="0.37454275"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11864"
                           xFract="0.2510237"
                           y3="6.38661"
                           yFract="0.75670735"
                           z3="6.40445"
                           zFract="0.28822907"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19388"
                           xFract="0.49690521"
                           y3="2.11652"
                           yFract="0.25077251"
                           z3="4.21365"
                           zFract="0.18963321"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32253"
                           xFract="0.74911493"
                           y3="2.13801"
                           yFract="0.25331872"
                           z3="6.3700"
                           zFract="0.28667867"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21725"
                           xFract="0.49967417"
                           y3="4.24211"
                           yFract="0.50261967"
                           z3="6.36688"
                           zFract="0.28653825"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05848"
                           xFract="0.00692891"
                           y3="4.22544"
                           yFract="0.50064455"
                           z3="6.3106"
                           zFract="0.2840054"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.05071"
                           xFract="0.00600829"
                           y3="6.46749"
                           yFract="0.76629028"
                           z3="8.86728"
                           zFract="0.39906751"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11811"
                           xFract="0.2509609"
                           y3="0.05054"
                           yFract="0.00598815"
                           z3="8.6700"
                           zFract="0.39018902"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09885"
                           xFract="0.24867891"
                           y3="0.00449"
                           yFract="0.00053199"
                           z3="4.17926"
                           zFract="0.18808551"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2146"
                           xFract="0.49936019"
                           y3="2.05168"
                           yFract="0.24309005"
                           z3="8.62428"
                           zFract="0.38813141"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13942"
                           xFract="0.25348578"
                           y3="2.09986"
                           yFract="0.24879858"
                           z3="6.41561"
                           zFract="0.28873132"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21295"
                           xFract="0.49916469"
                           y3="6.52253"
                           yFract="0.77281161"
                           z3="8.55692"
                           zFract="0.38509991"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0033"
                           xFract="-0.000391"
                           y3="1.97056"
                           yFract="0.23347867"
                           z3="8.57018"
                           zFract="0.38569667"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93511"
                           xFract="0.22927844"
                           y3="4.21481"
                           yFract="0.49938507"
                           z3="8.59368"
                           zFract="0.38675428"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31583"
                           xFract="0.74832109"
                           y3="0.01069"
                           yFract="0.00126659"
                           z3="4.26283"
                           zFract="0.19184653"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10575"
                           xFract="0.24949645"
                           y3="4.20912"
                           yFract="0.4987109"
                           z3="4.24769"
                           zFract="0.19116517"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01939"
                           xFract="-0.00229739"
                           y3="6.32748"
                           yFract="0.74970142"
                           z3="4.23857"
                           zFract="0.19075473"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04003"
                           xFract="0.00474289"
                           y3="-0.04165"
                           yFract="-0.00493483"
                           z3="6.40388"
                           zFract="0.28820342"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0041"
                           xFract="0.00048578"
                           y3="2.15448"
                           yFract="0.25527014"
                           z3="6.33428"
                           zFract="0.28507111"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13835"
                           xFract="0.253359"
                           y3="0.00111"
                           yFract="0.00013152"
                           z3="6.15244"
                           zFract="0.27688749"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11084"
                           xFract="-0.0131327"
                           y3="0.02132"
                           yFract="0.00252607"
                           z3="4.26979"
                           zFract="0.19215977"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.02268602"
                           y3="-0.09827"
                           yFract="-0.01164336"
                           z3="8.51899"
                           zFract="0.38339289"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24756161"
                           y3="2.14527"
                           yFract="0.25417891"
                           z3="4.2095"
                           zFract="0.18944644"/>
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                           xFract="0.23230924"
                           y3="2.01068"
                           yFract="0.23823223"
                           z3="8.66629"
                           zFract="0.39002205"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50218839"
                           y3="2.16694"
                           yFract="0.25674645"
                           z3="6.27992"
                           zFract="0.28262466"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.7460782"
                           y3="0.02201"
                           yFract="0.00260782"
                           z3="6.39866"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50975355"
                           y3="0.01639"
                           yFract="0.00194194"
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                           zFract="0.19084023"/>
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                           xFract="0.51974408"
                           y3="0.13135"
                           yFract="0.0155628"
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                           zFract="0.37933663"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.33349"
                           xFract="0.75041351"
                           y3="2.17396"
                           yFract="0.2575782"
                           z3="4.24751"
                           zFract="0.19115707"/>
                     <atom elementType="O"
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                           x3="6.44182"
                           xFract="0.76324882"
                           y3="2.12726"
                           yFract="0.25204502"
                           z3="8.49761"
                           zFract="0.38243069"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.00137"
                           xFract="-0.00016232"
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                           yFract="0.74453199"
                           z3="6.26593"
                           zFract="0.28199505"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.170">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.75111848"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="2.09934"
                           yFract="0.24873697"
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                           y3="6.52238"
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                           y3="6.3300"
                           yFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.37967"
                           xFract="0.51891825"
                           y3="4.2946"
                           yFract="0.50883886"
                           z3="9.64547"
                           zFract="0.43408956"/>
                     <atom elementType="Ni"
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                           x3="6.33055"
                           xFract="0.75006517"
                           y3="4.22441"
                           yFract="0.50052251"
                           z3="4.21576"
                           zFract="0.18972817"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00018"
                           xFract="0.00002133"
                           y3="2.11755"
                           yFract="0.25089455"
                           z3="4.2593"
                           zFract="0.19168767"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21818"
                           xFract="0.49978436"
                           y3="6.33154"
                           yFract="0.75018246"
                           z3="4.19141"
                           zFract="0.18863231"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31583"
                           xFract="0.74832109"
                           y3="0.03076"
                           yFract="0.00364455"
                           z3="8.45575"
                           zFract="0.3805468"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30661"
                           xFract="0.74722867"
                           y3="6.33936"
                           yFract="0.751109"
                           z3="6.40847"
                           zFract="0.28840999"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21015"
                           xFract="0.49883294"
                           y3="0.04397"
                           yFract="0.00520972"
                           z3="6.35515"
                           zFract="0.28601035"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.97323"
                           xFract="0.82621209"
                           y3="4.19471"
                           yFract="0.49700355"
                           z3="8.31849"
                           zFract="0.37436949"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12113"
                           xFract="0.25131872"
                           y3="6.3862"
                           yFract="0.75665877"
                           z3="6.40347"
                           zFract="0.28818497"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19456"
                           xFract="0.49698578"
                           y3="2.11724"
                           yFract="0.25085782"
                           z3="4.21582"
                           zFract="0.18973087"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32368"
                           xFract="0.74925118"
                           y3="2.1365"
                           yFract="0.25313981"
                           z3="6.36867"
                           zFract="0.28661881"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2181"
                           xFract="0.49977488"
                           y3="4.24205"
                           yFract="0.50261256"
                           z3="6.36838"
                           zFract="0.28660576"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05903"
                           xFract="0.00699408"
                           y3="4.22779"
                           yFract="0.50092299"
                           z3="6.3100"
                           zFract="0.2839784"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.04524"
                           xFract="0.00536019"
                           y3="6.47032"
                           yFract="0.76662559"
                           z3="8.86866"
                           zFract="0.39912961"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11877"
                           xFract="0.2510391"
                           y3="0.04869"
                           yFract="0.00576896"
                           z3="8.66909"
                           zFract="0.39014806"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09981"
                           xFract="0.24879265"
                           y3="0.00579"
                           yFract="0.00068602"
                           z3="4.18056"
                           zFract="0.18814401"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21388"
                           xFract="0.49927488"
                           y3="2.05304"
                           yFract="0.24325118"
                           z3="8.62065"
                           zFract="0.38796805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13834"
                           xFract="0.25335782"
                           y3="2.09836"
                           yFract="0.24862085"
                           z3="6.4185"
                           zFract="0.28886139"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21376"
                           xFract="0.49926066"
                           y3="6.52201"
                           yFract="0.77275"
                           z3="8.55844"
                           zFract="0.38516832"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.0010"
                           xFract="-0.00011848"
                           y3="1.96929"
                           yFract="0.2333282"
                           z3="8.57034"
                           zFract="0.38570387"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93371"
                           xFract="0.22911256"
                           y3="4.21819"
                           yFract="0.49978555"
                           z3="8.59571"
                           zFract="0.38684563"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31322"
                           xFract="0.74801185"
                           y3="0.01122"
                           yFract="0.00132938"
                           z3="4.2623"
                           zFract="0.19182268"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1070"
                           xFract="0.24964455"
                           y3="4.20904"
                           yFract="0.49870142"
                           z3="4.2484"
                           zFract="0.19119712"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="-0.01908"
                           xFract="-0.00226066"
                           y3="6.32849"
                           yFract="0.74982109"
                           z3="4.23772"
                           zFract="0.19071647"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03975"
                           xFract="0.00470972"
                           y3="-0.04152"
                           yFract="-0.00491943"
                           z3="6.4043"
                           zFract="0.28822232"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.00363"
                           xFract="0.00043009"
                           y3="2.15588"
                           yFract="0.25543602"
                           z3="6.33448"
                           zFract="0.28508011"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13812"
                           xFract="0.25333175"
                           y3="0.00123"
                           yFract="0.00014573"
                           z3="6.15404"
                           zFract="0.2769595"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.01286019"
                           y3="0.02131"
                           yFract="0.00252488"
                           z3="4.26844"
                           zFract="0.19209901"/>
                     <atom elementType="O"
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                           xFract="-0.02302725"
                           y3="-0.09857"
                           yFract="-0.01167891"
                           z3="8.5204"
                           zFract="0.38345635"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24751659"
                           y3="2.14789"
                           yFract="0.25448934"
                           z3="4.20979"
                           zFract="0.1894595"/>
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                           xFract="0.232609"
                           y3="2.01043"
                           yFract="0.23820261"
                           z3="8.6669"
                           zFract="0.3900495"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.23915"
                           xFract="0.50226896"
                           y3="2.16753"
                           yFract="0.25681635"
                           z3="6.28221"
                           zFract="0.28272772"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.38032"
                           xFract="0.51899526"
                           y3="4.29545"
                           yFract="0.50893957"
                           z3="9.6418"
                           zFract="0.43392439"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33077"
                           xFract="0.75009123"
                           y3="4.2245"
                           yFract="0.50053318"
                           z3="4.21556"
                           zFract="0.18971917"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00017"
                           xFract="0.00002014"
                           y3="2.11778"
                           yFract="0.2509218"
                           z3="4.25972"
                           zFract="0.19170657"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21819"
                           xFract="0.49978555"
                           y3="6.33164"
                           yFract="0.75019431"
                           z3="4.19144"
                           zFract="0.18863366"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31633"
                           xFract="0.74838033"
                           y3="0.0308"
                           yFract="0.00364929"
                           z3="8.45604"
                           zFract="0.38055986"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30679"
                           xFract="0.74725"
                           y3="6.33912"
                           yFract="0.75108057"
                           z3="6.40937"
                           zFract="0.2884505"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21021"
                           xFract="0.49884005"
                           y3="0.04372"
                           yFract="0.00518009"
                           z3="6.35537"
                           zFract="0.28602025"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.97583"
                           xFract="0.82652014"
                           y3="4.19321"
                           yFract="0.49682583"
                           z3="8.31955"
                           zFract="0.37441719"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12079"
                           xFract="0.25127844"
                           y3="6.38654"
                           yFract="0.75669905"
                           z3="6.40359"
                           zFract="0.28819037"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1943"
                           xFract="0.49695498"
                           y3="2.11734"
                           yFract="0.25086967"
                           z3="4.21546"
                           zFract="0.18971467"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32378"
                           xFract="0.74926303"
                           y3="2.1365"
                           yFract="0.25313981"
                           z3="6.3684"
                           zFract="0.28660666"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21803"
                           xFract="0.49976659"
                           y3="4.24217"
                           yFract="0.50262678"
                           z3="6.36927"
                           zFract="0.28664581"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05926"
                           xFract="0.00702133"
                           y3="4.22775"
                           yFract="0.50091825"
                           z3="6.30982"
                           zFract="0.2839703"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.04438"
                           xFract="0.00525829"
                           y3="6.46844"
                           yFract="0.76640284"
                           z3="8.86907"
                           zFract="0.39914806"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11887"
                           xFract="0.25105095"
                           y3="0.04847"
                           yFract="0.00574289"
                           z3="8.66896"
                           zFract="0.39014221"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09985"
                           xFract="0.24879739"
                           y3="0.00587"
                           yFract="0.0006955"
                           z3="4.18075"
                           zFract="0.18815257"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21347"
                           xFract="0.4992263"
                           y3="2.05334"
                           yFract="0.24328673"
                           z3="8.62011"
                           zFract="0.38794374"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13831"
                           xFract="0.25335427"
                           y3="2.09869"
                           yFract="0.24865995"
                           z3="6.41863"
                           zFract="0.28886724"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2131"
                           xFract="0.49918246"
                           y3="6.52182"
                           yFract="0.77272749"
                           z3="8.55848"
                           zFract="0.38517012"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00075"
                           xFract="-0.00008886"
                           y3="1.9688"
                           yFract="0.23327014"
                           z3="8.57023"
                           zFract="0.38569892"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93344"
                           xFract="0.22908057"
                           y3="4.21922"
                           yFract="0.49990758"
                           z3="8.5960"
                           zFract="0.38685869"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31332"
                           xFract="0.7480237"
                           y3="0.01127"
                           yFract="0.00133531"
                           z3="4.26216"
                           zFract="0.19181638"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10691"
                           xFract="0.24963389"
                           y3="4.20917"
                           yFract="0.49871682"
                           z3="4.2485"
                           zFract="0.19120162"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01888"
                           xFract="-0.00223697"
                           y3="6.32856"
                           yFract="0.74982938"
                           z3="4.23767"
                           zFract="0.19071422"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03999"
                           xFract="0.00473815"
                           y3="-0.04181"
                           yFract="-0.00495379"
                           z3="6.4043"
                           zFract="0.28822232"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00358"
                           xFract="0.00042417"
                           y3="2.15576"
                           yFract="0.2554218"
                           z3="6.33451"
                           zFract="0.28508146"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13801"
                           xFract="0.25331872"
                           y3="0.00117"
                           yFract="0.00013863"
                           z3="6.15412"
                           zFract="0.2769631"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10831"
                           xFract="-0.01283294"
                           y3="0.02155"
                           yFract="0.00255332"
                           z3="4.2685"
                           zFract="0.19210171"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.19523"
                           xFract="-0.02313152"
                           y3="-0.09756"
                           yFract="-0.01155924"
                           z3="8.52042"
                           zFract="0.38345725"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24753555"
                           y3="2.14803"
                           yFract="0.25450592"
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                           zFract="0.1894784"/>
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                           xFract="0.23269076"
                           y3="2.01001"
                           yFract="0.23815284"
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                           zFract="0.39005176"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.2568045"
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                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.175">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.51925474"
                           y3="4.29728"
                           yFract="0.5091564"
                           z3="9.63943"
                           zFract="0.43381773"/>
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                           xFract="0.7501327"
                           y3="4.22461"
                           yFract="0.50054621"
                           z3="4.21518"
                           zFract="0.18970207"/>
                     <atom elementType="Ni"
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                           x3="0.00009"
                           xFract="0.00001066"
                           y3="2.11813"
                           yFract="0.25096327"
                           z3="4.26057"
                           zFract="0.19174482"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21817"
                           xFract="0.49978318"
                           y3="6.33175"
                           yFract="0.75020735"
                           z3="4.19146"
                           zFract="0.18863456"/>
                     <atom elementType="Ni"
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                           x3="6.31731"
                           xFract="0.74849645"
                           y3="0.0309"
                           yFract="0.00366114"
                           z3="8.45654"
                           zFract="0.38058236"/>
                     <atom elementType="Ni"
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                           x3="6.30712"
                           xFract="0.7472891"
                           y3="6.33865"
                           yFract="0.75102488"
                           z3="6.41101"
                           zFract="0.2885243"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21027"
                           xFract="0.49884716"
                           y3="0.0433"
                           yFract="0.00513033"
                           z3="6.35577"
                           zFract="0.28603825"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.98001"
                           xFract="0.8270154"
                           y3="4.19133"
                           yFract="0.49660308"
                           z3="8.32148"
                           zFract="0.37450405"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11999"
                           xFract="0.25118365"
                           y3="6.38715"
                           yFract="0.75677133"
                           z3="6.40387"
                           zFract="0.28820297"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1938"
                           xFract="0.49689573"
                           y3="2.11747"
                           yFract="0.25088507"
                           z3="4.2147"
                           zFract="0.18968047"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32389"
                           xFract="0.74927607"
                           y3="2.13664"
                           yFract="0.2531564"
                           z3="6.36802"
                           zFract="0.28658956"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21789"
                           xFract="0.49975"
                           y3="4.24238"
                           yFract="0.50265166"
                           z3="6.37078"
                           zFract="0.28671377"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.05959"
                           xFract="0.00706043"
                           y3="4.22747"
                           yFract="0.50088507"
                           z3="6.3095"
                           zFract="0.2839559"/>
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                           id="a23"
                           x3="0.04312"
                           xFract="0.005109"
                           y3="6.46519"
                           yFract="0.76601777"
                           z3="8.86966"
                           zFract="0.39917462"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11901"
                           xFract="0.25106754"
                           y3="0.04821"
                           yFract="0.00571209"
                           z3="8.6688"
                           zFract="0.39013501"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09986"
                           xFract="0.24879858"
                           y3="0.00593"
                           yFract="0.00070261"
                           z3="4.18098"
                           zFract="0.18816292"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2128"
                           xFract="0.49914692"
                           y3="2.05385"
                           yFract="0.24334716"
                           z3="8.6194"
                           zFract="0.38791179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13833"
                           xFract="0.25335664"
                           y3="2.09939"
                           yFract="0.24874289"
                           z3="6.41862"
                           zFract="0.28886679"/>
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                           id="a30"
                           x3="4.21196"
                           xFract="0.49904739"
                           y3="6.52155"
                           yFract="0.7726955"
                           z3="8.55842"
                           zFract="0.38516742"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="-0.00045"
                           xFract="-0.00005332"
                           y3="1.96796"
                           yFract="0.23317062"
                           z3="8.56999"
                           zFract="0.38568812"/>
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                           x3="1.93322"
                           xFract="0.2290545"
                           y3="4.22086"
                           yFract="0.5001019"
                           z3="8.59634"
                           zFract="0.38687399"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31372"
                           xFract="0.74807109"
                           y3="0.01131"
                           yFract="0.00134005"
                           z3="4.26196"
                           zFract="0.19180738"/>
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                           xFract="0.24960308"
                           y3="4.20943"
                           yFract="0.49874763"
                           z3="4.24862"
                           zFract="0.19120702"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00219787"
                           y3="6.32863"
                           yFract="0.74983768"
                           z3="4.23765"
                           zFract="0.19071332"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.04043"
                           xFract="0.00479028"
                           y3="-0.04234"
                           yFract="-0.00501659"
                           z3="6.40428"
                           zFract="0.28822142"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00355"
                           xFract="0.00042062"
                           y3="2.15535"
                           yFract="0.25537322"
                           z3="6.33456"
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                     <bond atomRefs2="a18 a74" order="S"/>
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                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.3842"
                           xFract="0.51945498"
                           y3="4.29832"
                           yFract="0.50927962"
                           z3="9.63986"
                           zFract="0.43383708"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33104"
                           xFract="0.75012322"
                           y3="4.22462"
                           yFract="0.50054739"
                           z3="4.21511"
                           zFract="0.18969892"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00007"
                           xFract="0.00000829"
                           y3="2.11812"
                           yFract="0.25096209"
                           z3="4.2609"
                           zFract="0.19175968"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21834"
                           xFract="0.49980332"
                           y3="6.33168"
                           yFract="0.75019905"
                           z3="4.19153"
                           zFract="0.18863771"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31679"
                           xFract="0.74843483"
                           y3="0.03119"
                           yFract="0.0036955"
                           z3="8.45667"
                           zFract="0.38058821"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30717"
                           xFract="0.74729502"
                           y3="6.33843"
                           yFract="0.75099882"
                           z3="6.41182"
                           zFract="0.28856076"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21035"
                           xFract="0.49885664"
                           y3="0.0432"
                           yFract="0.00511848"
                           z3="6.35594"
                           zFract="0.2860459"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.98049"
                           xFract="0.82707227"
                           y3="4.18996"
                           yFract="0.49644076"
                           z3="8.32107"
                           zFract="0.3744856"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11977"
                           xFract="0.25115758"
                           y3="6.38745"
                           yFract="0.75680687"
                           z3="6.4040"
                           zFract="0.28820882"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19363"
                           xFract="0.49687559"
                           y3="2.11754"
                           yFract="0.25089336"
                           z3="4.21447"
                           zFract="0.18967012"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32369"
                           xFract="0.74925237"
                           y3="2.13671"
                           yFract="0.25316469"
                           z3="6.36797"
                           zFract="0.28658731"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21807"
                           xFract="0.49977133"
                           y3="4.24238"
                           yFract="0.50265166"
                           z3="6.37151"
                           zFract="0.28674662"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05962"
                           xFract="0.00706398"
                           y3="4.22735"
                           yFract="0.50087085"
                           z3="6.30936"
                           zFract="0.28394959"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.04232"
                           xFract="0.00501422"
                           y3="6.46582"
                           yFract="0.76609242"
                           z3="8.86949"
                           zFract="0.39916697"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11898"
                           xFract="0.25106398"
                           y3="0.0482"
                           yFract="0.0057109"
                           z3="8.66881"
                           zFract="0.39013546"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09981"
                           xFract="0.24879265"
                           y3="0.00594"
                           yFract="0.00070379"
                           z3="4.18099"
                           zFract="0.18816337"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.2125"
                           xFract="0.49911137"
                           y3="2.05406"
                           yFract="0.24337204"
                           z3="8.6191"
                           zFract="0.38789829"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.13858"
                           xFract="0.25338626"
                           y3="2.0997"
                           yFract="0.24877962"
                           z3="6.41849"
                           zFract="0.28886094"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21217"
                           xFract="0.49907227"
                           y3="6.52175"
                           yFract="0.77271919"
                           z3="8.55825"
                           zFract="0.38515977"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="-0.00032"
                           xFract="-0.00003791"
                           y3="1.96747"
                           yFract="0.23311256"
                           z3="8.56974"
                           zFract="0.38567687"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93342"
                           xFract="0.2290782"
                           y3="4.22155"
                           yFract="0.50018365"
                           z3="8.5963"
                           zFract="0.38687219"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31386"
                           xFract="0.74808768"
                           y3="0.01126"
                           yFract="0.00133412"
                           z3="4.26198"
                           zFract="0.19180828"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10664"
                           xFract="0.2496019"
                           y3="4.20951"
                           yFract="0.49875711"
                           z3="4.2486"
                           zFract="0.19120612"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01849"
                           xFract="-0.00219076"
                           y3="6.32863"
                           yFract="0.74983768"
                           z3="4.23756"
                           zFract="0.19070927"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04055"
                           xFract="0.0048045"
                           y3="-0.04245"
                           yFract="-0.00502962"
                           z3="6.40436"
                           zFract="0.28822502"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00361"
                           xFract="0.00042773"
                           y3="2.1555"
                           yFract="0.255391"
                           z3="6.33468"
                           zFract="0.28508911"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13786"
                           xFract="0.25330095"
                           y3="0.00096"
                           yFract="0.00011374"
                           z3="6.15418"
                           zFract="0.2769658"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
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                           xFract="-0.01278199"
                           y3="0.02223"
                           yFract="0.00263389"
                           z3="4.26878"
                           zFract="0.19211431"/>
                     <atom elementType="O"
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                           xFract="-0.02331517"
                           y3="-0.09625"
                           yFract="-0.01140403"
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                           zFract="0.38346805"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24758886"
                           y3="2.14818"
                           yFract="0.2545237"
                           z3="4.21143"
                           zFract="0.1895333"/>
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                           xFract="0.23288863"
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                           zFract="0.39005491"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50238033"
                           y3="2.16691"
                           yFract="0.25674289"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.02128"
                           yFract="0.00252133"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00211256"
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                           xFract="0.51953318"
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                           yFract="0.01535782"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75046445"
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                           yFract="0.25753318"
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                           xFract="0.76259953"
                           y3="2.11968"
                           yFract="0.25114692"
                           z3="8.49825"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00008649"
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                           yFract="0.74479147"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
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                           x3="2.17403"
                           xFract="0.25758649"
                           y3="4.3032"
                           yFract="0.50985782"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.178">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.29866"
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                           y3="6.33826"
                           yFract="0.75097867"
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                           z3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.7500"
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                           y3="2.1100"
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                           y3="4.24237"
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                           y3="2.05419"
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                           z3="8.61889"
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                           y3="2.09991"
                           yFract="0.2488045"
                           z3="6.41837"
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                           y3="6.52191"
                           yFract="0.77273815"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           yFract="0.23307346"
                           z3="8.56955"
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                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.3893"
                           xFract="0.52005924"
                           y3="4.30173"
                           yFract="0.50968365"
                           z3="9.62902"
                           zFract="0.43334923"/>
                     <atom elementType="Ni"
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                           x3="6.33047"
                           xFract="0.75005569"
                           y3="4.22462"
                           yFract="0.50054739"
                           z3="4.21484"
                           zFract="0.18968677"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00014"
                           xFract="0.00001659"
                           y3="2.11808"
                           yFract="0.25095735"
                           z3="4.26277"
                           zFract="0.19184383"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2197"
                           xFract="0.49996445"
                           y3="6.33115"
                           yFract="0.75013626"
                           z3="4.19204"
                           zFract="0.18866067"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.31229"
                           xFract="0.74790166"
                           y3="0.03347"
                           yFract="0.00396564"
                           z3="8.45706"
                           zFract="0.38060576"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30766"
                           xFract="0.74735308"
                           y3="6.33671"
                           yFract="0.75079502"
                           z3="6.41685"
                           zFract="0.28878713"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21093"
                           xFract="0.49892536"
                           y3="0.04258"
                           yFract="0.00504502"
                           z3="6.35685"
                           zFract="0.28608686"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.98276"
                           xFract="0.82734123"
                           y3="4.1801"
                           yFract="0.49527251"
                           z3="8.31731"
                           zFract="0.37431638"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11814"
                           xFract="0.25096445"
                           y3="6.38874"
                           yFract="0.75695972"
                           z3="6.40475"
                           zFract="0.28824257"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19273"
                           xFract="0.49676896"
                           y3="2.11798"
                           yFract="0.2509455"
                           z3="4.21341"
                           zFract="0.18962241"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32245"
                           xFract="0.74910545"
                           y3="2.13715"
                           yFract="0.25321682"
                           z3="6.36772"
                           zFract="0.28657606"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21958"
                           xFract="0.49995024"
                           y3="4.24234"
                           yFract="0.50264692"
                           z3="6.37641"
                           zFract="0.28696715"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05954"
                           xFract="0.0070545"
                           y3="4.2265"
                           yFract="0.50077014"
                           z3="6.30817"
                           zFract="0.28389604"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03682"
                           xFract="0.00436256"
                           y3="6.47137"
                           yFract="0.76675"
                           z3="8.86806"
                           zFract="0.39910261"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11867"
                           xFract="0.25102725"
                           y3="0.04809"
                           yFract="0.00569787"
                           z3="8.66894"
                           zFract="0.39014131"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09936"
                           xFract="0.24873934"
                           y3="0.00588"
                           yFract="0.00069668"
                           z3="4.18083"
                           zFract="0.18815617"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21035"
                           xFract="0.49885664"
                           y3="2.05531"
                           yFract="0.24352014"
                           z3="8.61703"
                           zFract="0.38780513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14038"
                           xFract="0.25359953"
                           y3="2.10177"
                           yFract="0.24902488"
                           z3="6.41735"
                           zFract="0.28880963"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21406"
                           xFract="0.49929621"
                           y3="6.5234"
                           yFract="0.77291469"
                           z3="8.55693"
                           zFract="0.38510036"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00072"
                           xFract="0.00008531"
                           y3="1.96419"
                           yFract="0.23272393"
                           z3="8.56783"
                           zFract="0.38559091"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93429"
                           xFract="0.22918128"
                           y3="4.22626"
                           yFract="0.50074171"
                           z3="8.59576"
                           zFract="0.38684788"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31449"
                           xFract="0.74816232"
                           y3="0.01073"
                           yFract="0.00127133"
                           z3="4.26224"
                           zFract="0.19181998"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10662"
                           xFract="0.24959953"
                           y3="4.21008"
                           yFract="0.49882464"
                           z3="4.24851"
                           zFract="0.19120207"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01826"
                           xFract="-0.00216351"
                           y3="6.3285"
                           yFract="0.74982227"
                           z3="4.23724"
                           zFract="0.19069487"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04108"
                           xFract="0.0048673"
                           y3="-0.04285"
                           yFract="-0.00507701"
                           z3="6.40497"
                           zFract="0.28825248"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.00407"
                           xFract="0.00048223"
                           y3="2.15511"
                           yFract="0.25534479"
                           z3="6.33578"
                           zFract="0.28513861"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13806"
                           xFract="0.25332464"
                           y3="0.00041"
                           yFract="0.00004858"
                           z3="6.15433"
                           zFract="0.27697255"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.10669"
                           xFract="-0.012641"
                           y3="0.02356"
                           yFract="0.00279147"
                           z3="4.26933"
                           zFract="0.19213906"/>
                     <atom elementType="O"
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                           xFract="-0.02336137"
                           y3="-0.09989"
                           yFract="-0.01183531"
                           z3="8.52257"
                           zFract="0.38355401"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09019"
                           xFract="0.24765284"
                           y3="2.14855"
                           yFract="0.25456754"
                           z3="4.2144"
                           zFract="0.18966697"/>
                     <atom elementType="O"
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                           x3="1.96886"
                           xFract="0.23327725"
                           y3="2.01004"
                           yFract="0.2381564"
                           z3="8.66692"
                           zFract="0.39005041"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.24079"
                           xFract="0.50246327"
                           y3="2.16485"
                           yFract="0.25649882"
                           z3="6.28085"
                           zFract="0.28266652"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74606161"
                           y3="0.0193"
                           yFract="0.00228673"
                           z3="6.39516"
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                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.38916"
                           xFract="0.52004265"
                           y3="4.30158"
                           yFract="0.50966588"
                           z3="9.62939"
                           zFract="0.43336589"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33057"
                           xFract="0.75006754"
                           y3="4.22458"
                           yFract="0.50054265"
                           z3="4.21483"
                           zFract="0.18968632"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00018"
                           xFract="0.00002133"
                           y3="2.11811"
                           yFract="0.2509609"
                           z3="4.26261"
                           zFract="0.19183663"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21958"
                           xFract="0.49995024"
                           y3="6.33122"
                           yFract="0.75014455"
                           z3="4.19199"
                           zFract="0.18865842"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3129"
                           xFract="0.74797393"
                           y3="0.03339"
                           yFract="0.00395616"
                           z3="8.45699"
                           zFract="0.38060261"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30767"
                           xFract="0.74735427"
                           y3="6.33681"
                           yFract="0.75080687"
                           z3="6.41644"
                           zFract="0.28876868"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21083"
                           xFract="0.49891351"
                           y3="0.0426"
                           yFract="0.00504739"
                           z3="6.35664"
                           zFract="0.28607741"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.98351"
                           xFract="0.82743009"
                           y3="4.18069"
                           yFract="0.49534242"
                           z3="8.31813"
                           zFract="0.37435329"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11827"
                           xFract="0.25097986"
                           y3="6.3885"
                           yFract="0.75693128"
                           z3="6.40469"
                           zFract="0.28823987"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19285"
                           xFract="0.49678318"
                           y3="2.11792"
                           yFract="0.25093839"
                           z3="4.21354"
                           zFract="0.18962826"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3226"
                           xFract="0.74912322"
                           y3="2.13695"
                           yFract="0.25319313"
                           z3="6.36765"
                           zFract="0.28657291"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21943"
                           xFract="0.49993246"
                           y3="4.24236"
                           yFract="0.50264929"
                           z3="6.37613"
                           zFract="0.28695455"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0596"
                           xFract="0.00706161"
                           y3="4.22658"
                           yFract="0.50077962"
                           z3="6.30819"
                           zFract="0.28389694"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.03716"
                           xFract="0.00440284"
                           y3="6.4699"
                           yFract="0.76657583"
                           z3="8.86842"
                           zFract="0.39911881"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11873"
                           xFract="0.25103436"
                           y3="0.0480"
                           yFract="0.0056872"
                           z3="8.66894"
                           zFract="0.39014131"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0994"
                           xFract="0.24874408"
                           y3="0.00587"
                           yFract="0.0006955"
                           z3="4.18085"
                           zFract="0.18815707"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21038"
                           xFract="0.49886019"
                           y3="2.05528"
                           yFract="0.24351659"
                           z3="8.61716"
                           zFract="0.38781098"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14024"
                           xFract="0.25358294"
                           y3="2.10162"
                           yFract="0.24900711"
                           z3="6.41744"
                           zFract="0.28881368"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21359"
                           xFract="0.49924052"
                           y3="6.52334"
                           yFract="0.77290758"
                           z3="8.55701"
                           zFract="0.38510396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00078"
                           xFract="0.00009242"
                           y3="1.96439"
                           yFract="0.23274763"
                           z3="8.56791"
                           zFract="0.38559451"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93416"
                           xFract="0.22916588"
                           y3="4.22613"
                           yFract="0.5007263"
                           z3="8.59583"
                           zFract="0.38685104"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31435"
                           xFract="0.74814573"
                           y3="0.01074"
                           yFract="0.00127251"
                           z3="4.26223"
                           zFract="0.19181953"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10667"
                           xFract="0.24960545"
                           y3="4.21006"
                           yFract="0.49882227"
                           z3="4.24854"
                           zFract="0.19120342"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0183"
                           xFract="-0.00216825"
                           y3="6.32849"
                           yFract="0.74982109"
                           z3="4.23733"
                           zFract="0.19069892"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0410"
                           xFract="0.00485782"
                           y3="-0.04279"
                           yFract="-0.00506991"
                           z3="6.40493"
                           zFract="0.28825068"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00395"
                           xFract="0.00046801"
                           y3="2.15483"
                           yFract="0.25531161"
                           z3="6.3358"
                           zFract="0.28513951"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13804"
                           xFract="0.25332227"
                           y3="0.00051"
                           yFract="0.00006043"
                           z3="6.15436"
                           zFract="0.2769739"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10676"
                           xFract="-0.01264929"
                           y3="0.0234"
                           yFract="0.00277251"
                           z3="4.26927"
                           zFract="0.19213636"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.19742"
                           xFract="-0.023391"
                           y3="-0.0990"
                           yFract="-0.01172986"
                           z3="8.5223"
                           zFract="0.38354185"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24764336"
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                           zFract="0.18965752"/>
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                           zFract="0.28266967"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.183">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.52038863"
                           y3="4.30337"
                           yFract="0.50987796"
                           z3="9.62341"
                           zFract="0.43309676"/>
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                           xFract="0.75005687"
                           y3="4.22445"
                           yFract="0.50052725"
                           z3="4.21464"
                           zFract="0.18967777"/>
                     <atom elementType="Ni"
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                           xFract="0.00004147"
                           y3="2.11816"
                           yFract="0.25096682"
                           z3="4.26334"
                           zFract="0.19186949"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22011"
                           xFract="0.50001303"
                           y3="6.33108"
                           yFract="0.75012796"
                           z3="4.19219"
                           zFract="0.18866742"/>
                     <atom elementType="Ni"
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                           x3="6.3118"
                           xFract="0.7478436"
                           y3="0.03465"
                           yFract="0.00410545"
                           z3="8.45701"
                           zFract="0.38060351"/>
                     <atom elementType="Ni"
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                           x3="6.30803"
                           xFract="0.74739692"
                           y3="6.33598"
                           yFract="0.75070853"
                           z3="6.41849"
                           zFract="0.28886094"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21091"
                           xFract="0.49892299"
                           y3="0.04223"
                           yFract="0.00500355"
                           z3="6.35659"
                           zFract="0.28607516"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="6.98724"
                           xFract="0.82787204"
                           y3="4.17603"
                           yFract="0.49479028"
                           z3="8.31814"
                           zFract="0.37435374"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1176"
                           xFract="0.25090047"
                           y3="6.38863"
                           yFract="0.75694668"
                           z3="6.40501"
                           zFract="0.28825428"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19261"
                           xFract="0.49675474"
                           y3="2.11803"
                           yFract="0.25095142"
                           z3="4.21324"
                           zFract="0.18961476"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32223"
                           xFract="0.74907938"
                           y3="2.13661"
                           yFract="0.25315284"
                           z3="6.36729"
                           zFract="0.28655671"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21996"
                           xFract="0.49999526"
                           y3="4.24238"
                           yFract="0.50265166"
                           z3="6.37847"
                           zFract="0.28705986"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.05971"
                           xFract="0.00707464"
                           y3="4.22627"
                           yFract="0.50074289"
                           z3="6.30748"
                           zFract="0.28386499"/>
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                           id="a23"
                           x3="0.03459"
                           xFract="0.00409834"
                           y3="6.46911"
                           yFract="0.76648223"
                           z3="8.86855"
                           zFract="0.39912466"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="2.1187"
                           xFract="0.25103081"
                           y3="0.04767"
                           yFract="0.0056481"
                           z3="8.66901"
                           zFract="0.39014446"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09924"
                           xFract="0.24872512"
                           y3="0.00579"
                           yFract="0.00068602"
                           z3="4.18079"
                           zFract="0.18815437"/>
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                           id="a28"
                           x3="4.20907"
                           xFract="0.49870498"
                           y3="2.05602"
                           yFract="0.24360427"
                           z3="8.61619"
                           zFract="0.38776733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14102"
                           xFract="0.25367536"
                           y3="2.10251"
                           yFract="0.24911256"
                           z3="6.41695"
                           zFract="0.28879163"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21342"
                           xFract="0.49922038"
                           y3="6.52421"
                           yFract="0.77301066"
                           z3="8.55639"
                           zFract="0.38507606"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00162"
                           xFract="0.00019194"
                           y3="1.96284"
                           yFract="0.23256398"
                           z3="8.56691"
                           zFract="0.3855495"/>
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                           id="a33"
                           x3="1.93435"
                           xFract="0.22918839"
                           y3="4.22881"
                           yFract="0.50104384"
                           z3="8.59568"
                           zFract="0.38684428"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74814336"
                           y3="0.01041"
                           yFract="0.00123341"
                           z3="4.26237"
                           zFract="0.19182583"/>
                     <atom elementType="Zn"
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                           x3="2.10678"
                           xFract="0.24961848"
                           y3="4.21039"
                           yFract="0.49886137"
                           z3="4.2486"
                           zFract="0.19120612"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01827"
                           xFract="-0.00216469"
                           y3="6.32837"
                           yFract="0.74980687"
                           z3="4.23737"
                           zFract="0.19070072"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.04111"
                           xFract="0.00487085"
                           y3="-0.04288"
                           yFract="-0.00508057"
                           z3="6.40522"
                           zFract="0.28826373"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00389"
                           xFract="0.0004609"
                           y3="2.15373"
                           yFract="0.25518128"
                           z3="6.3366"
                           zFract="0.28517552"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25333057"
                           y3="0.00045"
                           yFract="0.00005332"
                           z3="6.15455"
                           zFract="0.27698245"/>
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                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.40959"
                           xFract="0.52246327"
                           y3="4.31409"
                           yFract="0.5111481"
                           z3="9.58756"
                           zFract="0.43148335"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32997"
                           xFract="0.74999645"
                           y3="4.22368"
                           yFract="0.50043602"
                           z3="4.21348"
                           zFract="0.18962556"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00138"
                           xFract="0.00016351"
                           y3="2.11851"
                           yFract="0.25100829"
                           z3="4.26772"
                           zFract="0.19206661"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22326"
                           xFract="0.50038626"
                           y3="6.33022"
                           yFract="0.75002607"
                           z3="4.19336"
                           zFract="0.18872007"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.30522"
                           xFract="0.74706398"
                           y3="0.0422"
                           yFract="0.0050"
                           z3="8.45717"
                           zFract="0.38061071"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31019"
                           xFract="0.74765284"
                           y3="6.33103"
                           yFract="0.75012204"
                           z3="6.43079"
                           zFract="0.28941449"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21138"
                           xFract="0.49897867"
                           y3="0.04005"
                           yFract="0.00474526"
                           z3="6.35634"
                           zFract="0.28606391"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.00963"
                           xFract="0.83052488"
                           y3="4.14803"
                           yFract="0.49147275"
                           z3="8.31816"
                           zFract="0.37435464"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1136"
                           xFract="0.25042654"
                           y3="6.38939"
                           yFract="0.75703673"
                           z3="6.40689"
                           zFract="0.28833888"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1912"
                           xFract="0.49658768"
                           y3="2.11866"
                           yFract="0.25102607"
                           z3="4.21141"
                           zFract="0.1895324"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32002"
                           xFract="0.74881754"
                           y3="2.13463"
                           yFract="0.25291825"
                           z3="6.3651"
                           zFract="0.28645815"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22315"
                           xFract="0.50037322"
                           y3="4.2425"
                           yFract="0.50266588"
                           z3="6.3925"
                           zFract="0.28769127"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.06035"
                           xFract="0.00715047"
                           y3="4.22439"
                           yFract="0.50052014"
                           z3="6.3032"
                           zFract="0.28367237"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01915"
                           xFract="0.00226896"
                           y3="6.46439"
                           yFract="0.76592299"
                           z3="8.86934"
                           zFract="0.39916022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11852"
                           xFract="0.25100948"
                           y3="0.04569"
                           yFract="0.00541351"
                           z3="8.66945"
                           zFract="0.39016427"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09828"
                           xFract="0.24861137"
                           y3="0.00534"
                           yFract="0.0006327"
                           z3="4.18048"
                           zFract="0.18814041"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20119"
                           xFract="0.49777133"
                           y3="2.06042"
                           yFract="0.24412559"
                           z3="8.6104"
                           zFract="0.38750675"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14566"
                           xFract="0.25422512"
                           y3="2.10784"
                           yFract="0.24974408"
                           z3="6.41405"
                           zFract="0.28866112"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21238"
                           xFract="0.49909716"
                           y3="6.52947"
                           yFract="0.77363389"
                           z3="8.55265"
                           zFract="0.38490774"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00668"
                           xFract="0.00079147"
                           y3="1.95354"
                           yFract="0.23146209"
                           z3="8.56091"
                           zFract="0.38527948"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93548"
                           xFract="0.22932227"
                           y3="4.24493"
                           yFract="0.50295379"
                           z3="8.59483"
                           zFract="0.38680603"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31422"
                           xFract="0.74813033"
                           y3="0.00846"
                           yFract="0.00100237"
                           z3="4.26319"
                           zFract="0.19186274"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10749"
                           xFract="0.24970261"
                           y3="4.21236"
                           yFract="0.49909479"
                           z3="4.24892"
                           zFract="0.19122052"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01807"
                           xFract="-0.002141"
                           y3="6.32765"
                           yFract="0.74972156"
                           z3="4.23766"
                           zFract="0.19071377"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04176"
                           xFract="0.00494787"
                           y3="-0.04342"
                           yFract="-0.00514455"
                           z3="6.40693"
                           zFract="0.28834068"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00353"
                           xFract="0.00041825"
                           y3="2.14716"
                           yFract="0.25440284"
                           z3="6.3414"
                           zFract="0.28539154"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13854"
                           xFract="0.25338152"
                           y3="0.0001"
                           yFract="0.00001185"
                           z3="6.15569"
                           zFract="0.27703375"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10272"
                           xFract="-0.01217062"
                           y3="0.02601"
                           yFract="0.00308175"
                           z3="4.27049"
                           zFract="0.19219127"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.02421682"
                           y3="-0.09701"
                           yFract="-0.01149408"
                           z3="8.52536"
                           zFract="0.38367957"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24774408"
                           y3="2.15126"
                           yFract="0.25488863"
                           z3="4.22329"
                           zFract="0.19006706"/>
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                           xFract="0.23443957"
                           y3="2.01177"
                           yFract="0.23836137"
                           z3="8.66466"
                           zFract="0.38994869"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50272512"
                           y3="2.16253"
                           yFract="0.25622393"
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                           zFract="0.28243609"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74562441"
                           y3="0.01505"
                           yFract="0.00178318"
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                           zFract="0.28766517"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51845972"
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                           yFract="0.01599763"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.7509846"
                           y3="2.17267"
                           yFract="0.25742536"
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                           xFract="0.76097393"
                           y3="2.11178"
                           yFract="0.2502109"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00016825"
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                           yFract="0.74538033"
                           z3="6.26543"
                           zFract="0.28197255"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.17574"
                           xFract="0.2577891"
                           y3="4.30451"
                           yFract="0.51001303"
                           z3="6.52051"
                           zFract="0.2934523"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00327607"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.186">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.52185545"
                           y3="4.31095"
                           yFract="0.51077607"
                           z3="9.59806"
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                           yFract="0.50046327"
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                           xFract="0.00012796"
                           y3="2.11841"
                           yFract="0.25099645"
                           z3="4.26643"
                           zFract="0.19200855"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           yFract="0.75005569"
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                           zFract="0.18870477"/>
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                           xFract="0.74729265"
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                           yFract="0.00473815"
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                           y3="6.33248"
                           yFract="0.75029384"
                           z3="6.42719"
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                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49896209"
                           y3="0.04069"
                           yFract="0.00482109"
                           z3="6.35641"
                           zFract="0.28606706"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.82974882"
                           y3="4.15623"
                           yFract="0.49244431"
                           z3="8.31816"
                           zFract="0.37435464"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.11477"
                           xFract="0.25056517"
                           y3="6.38917"
                           yFract="0.75701066"
                           z3="6.40634"
                           zFract="0.28831413"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49663626"
                           y3="2.11847"
                           yFract="0.25100355"
                           z3="4.21194"
                           zFract="0.18955626"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74889336"
                           y3="2.13521"
                           yFract="0.25298697"
                           z3="6.36574"
                           zFract="0.28648695"/>
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                           xFract="0.50026185"
                           y3="4.24246"
                           yFract="0.50266114"
                           z3="6.38839"
                           zFract="0.2875063"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           y3="4.22494"
                           yFract="0.50058531"
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                           zFract="0.28372907"/>
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                           xFract="0.0028045"
                           y3="6.46578"
                           yFract="0.76608768"
                           z3="8.86911"
                           zFract="0.39914986"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="0.04627"
                           yFract="0.00548223"
                           z3="8.66932"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24864455"
                           y3="0.00547"
                           yFract="0.0006481"
                           z3="4.18057"
                           zFract="0.18814446"/>
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                           xFract="0.49804502"
                           y3="2.05913"
                           yFract="0.24397275"
                           z3="8.6121"
                           zFract="0.38758326"/>
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                           id="a29"
                           x3="2.1443"
                           xFract="0.25406398"
                           y3="2.10628"
                           yFract="0.24955924"
                           z3="6.4149"
                           zFract="0.28869937"/>
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                           xFract="0.49913389"
                           y3="6.52793"
                           yFract="0.77345142"
                           z3="8.55374"
                           zFract="0.3849568"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00061611"
                           y3="1.95626"
                           yFract="0.23178436"
                           z3="8.56267"
                           zFract="0.38535869"/>
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                           xFract="0.22928318"
                           y3="4.24021"
                           yFract="0.50239455"
                           z3="8.59508"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.00903"
                           yFract="0.00106991"
                           z3="4.26295"
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                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.40678"
                           xFract="0.52213033"
                           y3="4.3123"
                           yFract="0.51093602"
                           z3="9.59503"
                           zFract="0.43181953"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33008"
                           xFract="0.75000948"
                           y3="4.22381"
                           yFract="0.50045142"
                           z3="4.21372"
                           zFract="0.18963636"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0012"
                           xFract="0.00014218"
                           y3="2.11844"
                           yFract="0.2510"
                           z3="4.26682"
                           zFract="0.1920261"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22262"
                           xFract="0.50031043"
                           y3="6.33037"
                           yFract="0.75004384"
                           z3="4.19316"
                           zFract="0.18871107"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.30654"
                           xFract="0.74722038"
                           y3="0.04078"
                           yFract="0.00483175"
                           z3="8.45713"
                           zFract="0.38060891"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30977"
                           xFract="0.74760308"
                           y3="6.33199"
                           yFract="0.75023578"
                           z3="6.42837"
                           zFract="0.28930558"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21125"
                           xFract="0.49896327"
                           y3="0.04047"
                           yFract="0.00479502"
                           z3="6.35633"
                           zFract="0.28606346"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.0056"
                           xFract="0.83004739"
                           y3="4.15321"
                           yFract="0.49208649"
                           z3="8.31825"
                           zFract="0.37435869"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11442"
                           xFract="0.2505237"
                           y3="6.3892"
                           yFract="0.75701422"
                           z3="6.4065"
                           zFract="0.28832133"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19151"
                           xFract="0.49662441"
                           y3="2.11854"
                           yFract="0.25101185"
                           z3="4.2118"
                           zFract="0.18954995"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32047"
                           xFract="0.74887085"
                           y3="2.13495"
                           yFract="0.25295616"
                           z3="6.36549"
                           zFract="0.2864757"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22255"
                           xFract="0.50030213"
                           y3="4.24248"
                           yFract="0.50266351"
                           z3="6.38982"
                           zFract="0.28757066"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.06024"
                           xFract="0.00713744"
                           y3="4.22475"
                           yFract="0.5005628"
                           z3="6.3040"
                           zFract="0.28370837"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.02203"
                           xFract="0.00261019"
                           y3="6.46521"
                           yFract="0.76602014"
                           z3="8.86924"
                           zFract="0.39915572"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11856"
                           xFract="0.25101422"
                           y3="0.04604"
                           yFract="0.00545498"
                           z3="8.66937"
                           zFract="0.39016067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09847"
                           xFract="0.24863389"
                           y3="0.00543"
                           yFract="0.00064336"
                           z3="4.18057"
                           zFract="0.18814446"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20266"
                           xFract="0.4979455"
                           y3="2.05961"
                           yFract="0.24402962"
                           z3="8.61151"
                           zFract="0.38755671"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14474"
                           xFract="0.25411611"
                           y3="2.10678"
                           yFract="0.24961848"
                           z3="6.41463"
                           zFract="0.28868722"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21252"
                           xFract="0.49911374"
                           y3="6.5285"
                           yFract="0.77351896"
                           z3="8.55337"
                           zFract="0.38494014"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00577"
                           xFract="0.00068365"
                           y3="1.95535"
                           yFract="0.23167654"
                           z3="8.56203"
                           zFract="0.38532988"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93528"
                           xFract="0.22929858"
                           y3="4.24192"
                           yFract="0.50259716"
                           z3="8.5950"
                           zFract="0.38681368"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31423"
                           xFract="0.74813152"
                           y3="0.00882"
                           yFract="0.00104502"
                           z3="4.26303"
                           zFract="0.19185554"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10741"
                           xFract="0.24969313"
                           y3="4.21199"
                           yFract="0.49905095"
                           z3="4.24887"
                           zFract="0.19121827"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01812"
                           xFract="-0.00214692"
                           y3="6.3278"
                           yFract="0.74973934"
                           z3="4.23762"
                           zFract="0.19071197"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04161"
                           xFract="0.00493009"
                           y3="-0.04331"
                           yFract="-0.00513152"
                           z3="6.4066"
                           zFract="0.28832583"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00357"
                           xFract="0.00042299"
                           y3="2.14835"
                           yFract="0.25454384"
                           z3="6.34051"
                           zFract="0.28535149"/>
                     <atom elementType="O"
                           id="a44"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13847"
                           xFract="0.25337322"
                           y3="0.00018"
                           yFract="0.00002133"
                           z3="6.15548"
                           zFract="0.2770243"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01225"
                           y3="0.02555"
                           yFract="0.00302725"
                           z3="4.27027"
                           zFract="0.19218137"/>
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                           xFract="-0.02409123"
                           y3="-0.09729"
                           yFract="-0.01152725"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24772512"
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                           yFract="0.25484123"
                           z3="4.22178"
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                           xFract="0.23424882"
                           y3="2.01148"
                           yFract="0.23832701"
                           z3="8.66496"
                           zFract="0.3899622"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           x3="4.24263"
                           xFract="0.50268128"
                           y3="2.1630"
                           yFract="0.25627962"
                           z3="6.27658"
                           zFract="0.28247435"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74570142"
                           y3="0.0158"
                           yFract="0.00187204"
                           z3="6.39247"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           xFract="0.50918602"
                           y3="0.01703"
                           yFract="0.00201777"
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                           zFract="0.19075743"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.41718"
                           xFract="0.52336256"
                           y3="4.31837"
                           yFract="0.51165521"
                           z3="9.58144"
                           zFract="0.43120792"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3299"
                           xFract="0.74998815"
                           y3="4.22339"
                           yFract="0.50040166"
                           z3="4.21328"
                           zFract="0.18961656"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00174"
                           xFract="0.00020616"
                           y3="2.11859"
                           yFract="0.25101777"
                           z3="4.26857"
                           zFract="0.19210486"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22391"
                           xFract="0.50046327"
                           y3="6.32991"
                           yFract="0.74998934"
                           z3="4.19378"
                           zFract="0.18873897"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.30382"
                           xFract="0.7468981"
                           y3="0.04435"
                           yFract="0.00525474"
                           z3="8.45717"
                           zFract="0.38061071"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31073"
                           xFract="0.74771682"
                           y3="6.32977"
                           yFract="0.74997275"
                           z3="6.43366"
                           zFract="0.28954365"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21129"
                           xFract="0.49896801"
                           y3="0.03949"
                           yFract="0.00467891"
                           z3="6.35594"
                           zFract="0.2860459"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.01696"
                           xFract="0.83139336"
                           y3="4.13964"
                           yFract="0.49047867"
                           z3="8.31865"
                           zFract="0.37437669"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11283"
                           xFract="0.25033531"
                           y3="6.38936"
                           yFract="0.75703318"
                           z3="6.40722"
                           zFract="0.28835374"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19103"
                           xFract="0.49656754"
                           y3="2.11885"
                           yFract="0.25104858"
                           z3="4.21112"
                           zFract="0.18951935"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3196"
                           xFract="0.74876777"
                           y3="2.13376"
                           yFract="0.25281517"
                           z3="6.36435"
                           zFract="0.28642439"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22405"
                           xFract="0.50047986"
                           y3="4.24255"
                           yFract="0.5026718"
                           z3="6.39623"
                           zFract="0.28785914"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.06057"
                           xFract="0.00717654"
                           y3="4.22391"
                           yFract="0.50046327"
                           z3="6.30195"
                           zFract="0.28361611"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="0.01468"
                           xFract="0.00173934"
                           y3="6.46267"
                           yFract="0.76571919"
                           z3="8.86985"
                           zFract="0.39918317"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11847"
                           xFract="0.25100355"
                           y3="0.04501"
                           yFract="0.00533294"
                           z3="8.66956"
                           zFract="0.39016922"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09807"
                           xFract="0.24858649"
                           y3="0.00521"
                           yFract="0.0006173"
                           z3="4.18058"
                           zFract="0.18814491"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19889"
                           xFract="0.49749882"
                           y3="2.06176"
                           yFract="0.24428436"
                           z3="8.60885"
                           zFract="0.38743699"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14674"
                           xFract="0.25435308"
                           y3="2.10904"
                           yFract="0.24988626"
                           z3="6.41341"
                           zFract="0.28863231"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2118"
                           xFract="0.49902844"
                           y3="6.53106"
                           yFract="0.77382227"
                           z3="8.55167"
                           zFract="0.38486364"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.00831"
                           xFract="0.0009846"
                           y3="1.95124"
                           yFract="0.23118957"
                           z3="8.55915"
                           zFract="0.38520027"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93585"
                           xFract="0.22936611"
                           y3="4.24963"
                           yFract="0.50351066"
                           z3="8.59466"
                           zFract="0.38679838"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31415"
                           xFract="0.74812204"
                           y3="0.00787"
                           yFract="0.00093246"
                           z3="4.26341"
                           zFract="0.19187264"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10797"
                           xFract="0.24975948"
                           y3="4.21293"
                           yFract="0.49916232"
                           z3="4.24909"
                           zFract="0.19122817"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01812"
                           xFract="-0.00214692"
                           y3="6.32754"
                           yFract="0.74970853"
                           z3="4.23783"
                           zFract="0.19072142"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.04181"
                           xFract="0.00495379"
                           y3="-0.04354"
                           yFract="-0.00515877"
                           z3="6.40737"
                           zFract="0.28836049"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00329"
                           xFract="0.00038981"
                           y3="2.14502"
                           yFract="0.25414929"
                           z3="6.34282"
                           zFract="0.28545545"/>
                     <atom elementType="O"
                           id="a44"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13874"
                           xFract="0.25340521"
                           y3="0.00008"
                           yFract="0.00000948"
                           z3="6.15604"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01206398"
                           y3="0.02644"
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                           zFract="0.19219847"/>
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                           xFract="-0.02445972"
                           y3="-0.09629"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.191">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.52500711"
                           y3="4.32646"
                           yFract="0.51261374"
                           z3="9.56331"
                           zFract="0.43039199"/>
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                           y3="4.22283"
                           yFract="0.50033531"
                           z3="4.21269"
                           zFract="0.18959001"/>
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                           xFract="0.00029147"
                           y3="2.1188"
                           yFract="0.25104265"
                           z3="4.27089"
                           zFract="0.19220927"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22563"
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                           y3="6.3293"
                           yFract="0.74991706"
                           z3="4.19462"
                           zFract="0.18877678"/>
                     <atom elementType="Ni"
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                           xFract="0.74646801"
                           y3="0.04912"
                           yFract="0.00581991"
                           z3="8.45722"
                           zFract="0.38061296"/>
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                           xFract="0.7478673"
                           y3="6.3268"
                           yFract="0.74962085"
                           z3="6.44072"
                           zFract="0.28986139"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.49897512"
                           y3="0.03818"
                           yFract="0.0045237"
                           z3="6.35543"
                           zFract="0.28602295"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="7.03211"
                           xFract="0.83318839"
                           y3="4.12155"
                           yFract="0.48833531"
                           z3="8.31919"
                           zFract="0.37440099"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11071"
                           xFract="0.25008412"
                           y3="6.38956"
                           yFract="0.75705687"
                           z3="6.40818"
                           zFract="0.28839694"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19039"
                           xFract="0.49649171"
                           y3="2.11926"
                           yFract="0.25109716"
                           z3="4.21023"
                           zFract="0.1894793"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31843"
                           xFract="0.74862915"
                           y3="2.13219"
                           yFract="0.25262915"
                           z3="6.36284"
                           zFract="0.28635644"/>
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                           id="a20"
                           x3="4.22605"
                           xFract="0.50071682"
                           y3="4.24264"
                           yFract="0.50268246"
                           z3="6.40478"
                           zFract="0.28824392"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.06101"
                           xFract="0.00722867"
                           y3="4.22278"
                           yFract="0.50032938"
                           z3="6.29922"
                           zFract="0.28349325"/>
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                           id="a23"
                           x3="0.00487"
                           xFract="0.00057701"
                           y3="6.45928"
                           yFract="0.76531754"
                           z3="8.87067"
                           zFract="0.39922007"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25099052"
                           y3="0.04365"
                           yFract="0.0051718"
                           z3="8.66981"
                           zFract="0.39018047"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09754"
                           xFract="0.2485237"
                           y3="0.00492"
                           yFract="0.00058294"
                           z3="4.18059"
                           zFract="0.18814536"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19386"
                           xFract="0.49690284"
                           y3="2.06462"
                           yFract="0.24462322"
                           z3="8.60531"
                           zFract="0.38727768"/>
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                           id="a29"
                           x3="2.1494"
                           xFract="0.25466825"
                           y3="2.11206"
                           yFract="0.25024408"
                           z3="6.41179"
                           zFract="0.28855941"/>
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                           id="a30"
                           x3="4.21084"
                           xFract="0.49891469"
                           y3="6.53447"
                           yFract="0.7742263"
                           z3="8.54941"
                           zFract="0.38476193"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0117"
                           xFract="0.00138626"
                           y3="1.94576"
                           yFract="0.23054028"
                           z3="8.55532"
                           zFract="0.3850279"/>
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                           x3="1.93661"
                           xFract="0.22945616"
                           y3="4.2599"
                           yFract="0.50472749"
                           z3="8.5942"
                           zFract="0.38677768"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74811019"
                           y3="0.00659"
                           yFract="0.00078081"
                           z3="4.26391"
                           zFract="0.19189514"/>
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                           xFract="0.24984834"
                           y3="4.21419"
                           yFract="0.49931161"
                           z3="4.24938"
                           zFract="0.19124122"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00214692"
                           y3="6.32719"
                           yFract="0.74966706"
                           z3="4.2381"
                           zFract="0.19073357"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0049846"
                           y3="-0.04385"
                           yFract="-0.0051955"
                           z3="6.40839"
                           zFract="0.28840639"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00034479"
                           y3="2.14058"
                           yFract="0.25362322"
                           z3="6.34589"
                           zFract="0.28559361"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.25344787"
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                           yFract="-0.00000592"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.00327133"
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                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a33 a51" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.43829"
                           xFract="0.52586374"
                           y3="4.33008"
                           yFract="0.51304265"
                           z3="9.55266"
                           zFract="0.42991269"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32969"
                           xFract="0.74996327"
                           y3="4.22237"
                           yFract="0.50028081"
                           z3="4.21294"
                           zFract="0.18960126"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00297"
                           xFract="0.0003519"
                           y3="2.11866"
                           yFract="0.25102607"
                           z3="4.27065"
                           zFract="0.19219847"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22564"
                           xFract="0.50066825"
                           y3="6.32868"
                           yFract="0.7498436"
                           z3="4.19545"
                           zFract="0.18881413"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29914"
                           xFract="0.7463436"
                           y3="0.05107"
                           yFract="0.00605095"
                           z3="8.4573"
                           zFract="0.38061656"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31207"
                           xFract="0.74787559"
                           y3="6.32602"
                           yFract="0.74952844"
                           z3="6.4421"
                           zFract="0.28992349"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2107"
                           xFract="0.4988981"
                           y3="0.03792"
                           yFract="0.00449289"
                           z3="6.35444"
                           zFract="0.2859784"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.03996"
                           xFract="0.83411848"
                           y3="4.11153"
                           yFract="0.4871481"
                           z3="8.31919"
                           zFract="0.37440099"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11115"
                           xFract="0.25013626"
                           y3="6.38924"
                           yFract="0.75701896"
                           z3="6.40787"
                           zFract="0.28838299"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19078"
                           xFract="0.49653791"
                           y3="2.11959"
                           yFract="0.25113626"
                           z3="4.21047"
                           zFract="0.1894901"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31836"
                           xFract="0.74862085"
                           y3="2.1308"
                           yFract="0.25246445"
                           z3="6.36186"
                           zFract="0.28631233"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.22725"
                           xFract="0.500859"
                           y3="4.24269"
                           yFract="0.50268839"
                           z3="6.40764"
                           zFract="0.28837264"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.06122"
                           xFract="0.00725355"
                           y3="4.22244"
                           yFract="0.5002891"
                           z3="6.29807"
                           zFract="0.28344149"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00039"
                           xFract="-0.00004621"
                           y3="6.45941"
                           yFract="0.76533294"
                           z3="8.87139"
                           zFract="0.39925248"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11821"
                           xFract="0.25097275"
                           y3="0.04286"
                           yFract="0.0050782"
                           z3="8.66981"
                           zFract="0.39018047"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09753"
                           xFract="0.24852251"
                           y3="0.00483"
                           yFract="0.00057227"
                           z3="4.18123"
                           zFract="0.18817417"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19163"
                           xFract="0.49663863"
                           y3="2.06575"
                           yFract="0.24475711"
                           z3="8.60385"
                           zFract="0.38721197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14983"
                           xFract="0.25471919"
                           y3="2.11235"
                           yFract="0.25027844"
                           z3="6.41176"
                           zFract="0.28855806"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21038"
                           xFract="0.49886019"
                           y3="6.53641"
                           yFract="0.77445616"
                           z3="8.5487"
                           zFract="0.38472997"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.01395"
                           xFract="0.00165284"
                           y3="1.94448"
                           yFract="0.23038863"
                           z3="8.55349"
                           zFract="0.38494554"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93674"
                           xFract="0.22947156"
                           y3="4.26488"
                           yFract="0.50531754"
                           z3="8.59411"
                           zFract="0.38677363"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3142"
                           xFract="0.74812796"
                           y3="0.00583"
                           yFract="0.00069076"
                           z3="4.26407"
                           zFract="0.19190234"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11009"
                           xFract="0.25001066"
                           y3="4.21477"
                           yFract="0.49938033"
                           z3="4.24979"
                           zFract="0.19125968"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01847"
                           xFract="-0.00218839"
                           y3="6.32747"
                           yFract="0.74970024"
                           z3="4.23831"
                           zFract="0.19074302"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0418"
                           xFract="0.00495261"
                           y3="-0.04397"
                           yFract="-0.00520972"
                           z3="6.40864"
                           zFract="0.28841764"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00252"
                           xFract="0.00029858"
                           y3="2.1385"
                           yFract="0.25337678"
                           z3="6.34705"
                           zFract="0.28564581"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1396"
                           xFract="0.25350711"
                           y3="-0.00007"
                           yFract="-0.00000829"
                           z3="6.15722"
                           zFract="0.27710261"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.09909"
                           xFract="-0.01174052"
                           y3="0.02763"
                           yFract="0.0032737"
                           z3="4.27088"
                           zFract="0.19220882"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.21307"
                           xFract="-0.02524526"
                           y3="-0.09512"
                           yFract="-0.01127014"
                           z3="8.52849"
                           zFract="0.38382043"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09105"
                           xFract="0.24775474"
                           y3="2.15472"
                           yFract="0.25529858"
                           z3="4.23115"
                           zFract="0.19042079"/>
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                           xFract="0.2356955"
                           y3="2.01345"
                           yFract="0.23856043"
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                           zFract="0.38978848"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50300592"
                           y3="2.16093"
                           yFract="0.25603436"
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                           zFract="0.28222322"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75122038"
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                           yFract="0.25731517"
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                           xFract="0.7595936"
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                           yFract="0.24939573"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="-0.00023934"
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                           yFract="0.7458519"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25794905"
                           y3="4.30637"
                           yFract="0.51023341"
                           z3="6.51842"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.01221209"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.194">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.52714929"
                           y3="4.3355"
                           yFract="0.51368483"
                           z3="9.53668"
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                           xFract="0.74996682"
                           y3="4.22168"
                           yFract="0.50019905"
                           z3="4.21331"
                           zFract="0.18961791"/>
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                           xFract="0.00044313"
                           y3="2.11845"
                           yFract="0.25100118"
                           z3="4.27029"
                           zFract="0.19218227"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <atom elementType="Ni"
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                           x3="4.22566"
                           xFract="0.50067062"
                           y3="6.32776"
                           yFract="0.7497346"
                           z3="4.19671"
                           zFract="0.18887084"/>
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                           xFract="0.7461564"
                           y3="0.05401"
                           yFract="0.00639929"
                           z3="8.45741"
                           zFract="0.38062151"/>
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                           x3="6.31218"
                           xFract="0.74788863"
                           y3="6.32486"
                           yFract="0.749391"
                           z3="6.44418"
                           zFract="0.2900171"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20973"
                           xFract="0.49878318"
                           y3="0.03753"
                           yFract="0.00444668"
                           z3="6.35296"
                           zFract="0.28591179"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.05174"
                           xFract="0.83551422"
                           y3="4.09648"
                           yFract="0.48536493"
                           z3="8.31919"
                           zFract="0.37440099"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1118"
                           xFract="0.25021327"
                           y3="6.38876"
                           yFract="0.75696209"
                           z3="6.4074"
                           zFract="0.28836184"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19137"
                           xFract="0.49660782"
                           y3="2.12008"
                           yFract="0.25119431"
                           z3="4.21082"
                           zFract="0.18950585"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31824"
                           xFract="0.74860664"
                           y3="2.12873"
                           yFract="0.25221919"
                           z3="6.36039"
                           zFract="0.28624617"/>
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                           x3="4.22904"
                           xFract="0.50107109"
                           y3="4.24275"
                           yFract="0.5026955"
                           z3="6.41194"
                           zFract="0.28856616"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00729028"
                           y3="4.22193"
                           yFract="0.50022867"
                           z3="6.29634"
                           zFract="0.28336364"/>
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                           id="a23"
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                           xFract="-0.00097986"
                           y3="6.4596"
                           yFract="0.76535545"
                           z3="8.87248"
                           zFract="0.39930153"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.25094668"
                           y3="0.04169"
                           yFract="0.00493957"
                           z3="8.66982"
                           zFract="0.39018092"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09751"
                           xFract="0.24852014"
                           y3="0.00471"
                           yFract="0.00055806"
                           z3="4.18219"
                           zFract="0.18821737"/>
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                           x3="4.18829"
                           xFract="0.49624289"
                           y3="2.06745"
                           yFract="0.24495853"
                           z3="8.60165"
                           zFract="0.38711296"/>
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                           id="a29"
                           x3="2.15049"
                           xFract="0.25479739"
                           y3="2.1128"
                           yFract="0.25033175"
                           z3="6.41172"
                           zFract="0.28855626"/>
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                           x3="4.2097"
                           xFract="0.49877962"
                           y3="6.53931"
                           yFract="0.77479976"
                           z3="8.54764"
                           zFract="0.38468227"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.01732"
                           xFract="0.00205213"
                           y3="1.94255"
                           yFract="0.23015995"
                           z3="8.55075"
                           zFract="0.38482223"/>
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                           xFract="0.22949526"
                           y3="4.27234"
                           yFract="0.50620142"
                           z3="8.59397"
                           zFract="0.38676733"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74815403"
                           y3="0.00469"
                           yFract="0.00055569"
                           z3="4.2643"
                           zFract="0.19191269"/>
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                           xFract="0.25025474"
                           y3="4.21564"
                           yFract="0.49948341"
                           z3="4.2504"
                           zFract="0.19128713"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a36 a50" order="S"/>
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                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.5142"
                           xFract="0.53485782"
                           y3="4.36805"
                           yFract="0.51754147"
                           z3="9.44085"
                           zFract="0.42488074"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32989"
                           xFract="0.74998697"
                           y3="4.21751"
                           yFract="0.49970498"
                           z3="4.21557"
                           zFract="0.18971962"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00832"
                           xFract="0.00098578"
                           y3="2.11721"
                           yFract="0.25085427"
                           z3="4.26814"
                           zFract="0.19208551"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22577"
                           xFract="0.50068365"
                           y3="6.32219"
                           yFract="0.74907464"
                           z3="4.20422"
                           zFract="0.18920882"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28808"
                           xFract="0.74503318"
                           y3="0.0716"
                           yFract="0.00848341"
                           z3="8.45811"
                           zFract="0.38065302"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31282"
                           xFract="0.74796445"
                           y3="6.31786"
                           yFract="0.74856161"
                           z3="6.45663"
                           zFract="0.29057741"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20391"
                           xFract="0.4980936"
                           y3="0.03518"
                           yFract="0.00416825"
                           z3="6.34406"
                           zFract="0.28551125"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.12243"
                           xFract="0.84388981"
                           y3="4.00623"
                           yFract="0.4746718"
                           z3="8.31922"
                           zFract="0.37440234"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11575"
                           xFract="0.25068128"
                           y3="6.38588"
                           yFract="0.75662085"
                           z3="6.40458"
                           zFract="0.28823492"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19491"
                           xFract="0.49702725"
                           y3="2.12302"
                           yFract="0.25154265"
                           z3="4.21296"
                           zFract="0.18960216"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31757"
                           xFract="0.74852725"
                           y3="2.11626"
                           yFract="0.25074171"
                           z3="6.35157"
                           zFract="0.28584923"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23983"
                           xFract="0.50234953"
                           y3="4.24314"
                           yFract="0.50274171"
                           z3="6.43774"
                           zFract="0.28972727"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0634"
                           xFract="0.00751185"
                           y3="4.21887"
                           yFract="0.49986611"
                           z3="6.28596"
                           zFract="0.28289649"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.05558"
                           xFract="-0.00658531"
                           y3="6.46075"
                           yFract="0.76549171"
                           z3="8.8790"
                           zFract="0.39959496"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11664"
                           xFract="0.25078673"
                           y3="0.03465"
                           yFract="0.00410545"
                           z3="8.66984"
                           zFract="0.39018182"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0974"
                           xFract="0.24850711"
                           y3="0.00395"
                           yFract="0.00046801"
                           z3="4.18797"
                           zFract="0.1884775"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16826"
                           xFract="0.49386967"
                           y3="2.07762"
                           yFract="0.24616351"
                           z3="8.58849"
                           zFract="0.3865207"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15441"
                           xFract="0.25526185"
                           y3="2.11545"
                           yFract="0.25064573"
                           z3="6.41146"
                           zFract="0.28854455"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20561"
                           xFract="0.49829502"
                           y3="6.55672"
                           yFract="0.77686256"
                           z3="8.54128"
                           zFract="0.38439604"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.03755"
                           xFract="0.00444905"
                           y3="1.93101"
                           yFract="0.22879265"
                           z3="8.53426"
                           zFract="0.38408011"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93811"
                           xFract="0.22963389"
                           y3="4.31714"
                           yFract="0.51150948"
                           z3="8.59312"
                           zFract="0.38672907"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31578"
                           xFract="0.74831517"
                           y3="-0.00217"
                           yFract="-0.00025711"
                           z3="4.26567"
                           zFract="0.19197435"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12449"
                           xFract="0.25171682"
                           y3="4.22087"
                           yFract="0.50010308"
                           z3="4.25405"
                           zFract="0.1914514"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02216"
                           xFract="-0.00262559"
                           y3="6.33039"
                           yFract="0.75004621"
                           z3="4.2405"
                           zFract="0.19084158"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0390"
                           xFract="0.00462085"
                           y3="-0.04519"
                           yFract="-0.00535427"
                           z3="6.41128"
                           zFract="0.28853645"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00152"
                           xFract="-0.00018009"
                           y3="2.11666"
                           yFract="0.2507891"
                           z3="6.35914"
                           zFract="0.28618992"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.14475"
                           xFract="0.2541173"
                           y3="-0.00031"
                           yFract="-0.00003673"
                           z3="6.16181"
                           zFract="0.27730918"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.01094313"
                           y3="0.02778"
                           yFract="0.00329147"
                           z3="4.26806"
                           zFract="0.19208191"/>
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                           xFract="-0.02832701"
                           y3="-0.09688"
                           yFract="-0.01147867"
                           z3="8.53804"
                           zFract="0.38425023"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24739573"
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                           yFract="0.25663626"
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                           zFract="0.1910189"/>
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                           xFract="0.23903436"
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                           yFract="0.2388282"
                           z3="8.64689"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.25157"
                           xFract="0.50374052"
                           y3="2.15984"
                           yFract="0.25590521"
                           z3="6.26161"
                           zFract="0.28180063"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74457464"
                           y3="0.00768"
                           yFract="0.00090995"
                           z3="6.38109"
                           zFract="0.28717777"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50819668"
                           y3="0.01417"
                           yFract="0.00167891"
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                           xFract="0.51481754"
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                           yFract="0.0185"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.49632"
                           xFract="0.53273934"
                           y3="4.3577"
                           yFract="0.51631517"
                           z3="9.46222"
                           zFract="0.42584248"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33099"
                           xFract="0.7501173"
                           y3="4.21899"
                           yFract="0.49988033"
                           z3="4.21561"
                           zFract="0.18972142"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00697"
                           xFract="0.00082583"
                           y3="2.1172"
                           yFract="0.25085308"
                           z3="4.26727"
                           zFract="0.19204635"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22607"
                           xFract="0.50071919"
                           y3="6.32412"
                           yFract="0.74930332"
                           z3="4.20051"
                           zFract="0.18904185"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28705"
                           xFract="0.74491114"
                           y3="0.06827"
                           yFract="0.00808886"
                           z3="8.45773"
                           zFract="0.38063591"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31283"
                           xFract="0.74796564"
                           y3="6.32143"
                           yFract="0.7489846"
                           z3="6.45239"
                           zFract="0.29038659"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20615"
                           xFract="0.498359"
                           y3="0.03742"
                           yFract="0.00443365"
                           z3="6.3475"
                           zFract="0.28566607"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.10242"
                           xFract="0.84151896"
                           y3="4.02973"
                           yFract="0.47745616"
                           z3="8.31857"
                           zFract="0.37437309"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11547"
                           xFract="0.2506481"
                           y3="6.38689"
                           yFract="0.75674052"
                           z3="6.40445"
                           zFract="0.28822907"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19416"
                           xFract="0.49693839"
                           y3="2.12224"
                           yFract="0.25145024"
                           z3="4.21267"
                           zFract="0.18958911"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31808"
                           xFract="0.74858768"
                           y3="2.12011"
                           yFract="0.25119787"
                           z3="6.35418"
                           zFract="0.2859667"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23719"
                           xFract="0.50203673"
                           y3="4.24211"
                           yFract="0.50261967"
                           z3="6.42811"
                           zFract="0.28929388"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.06201"
                           xFract="0.00734716"
                           y3="4.22031"
                           yFract="0.50003673"
                           z3="6.28959"
                           zFract="0.28305986"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.04357"
                           xFract="-0.00516232"
                           y3="6.45906"
                           yFract="0.76529147"
                           z3="8.87894"
                           zFract="0.39959226"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11634"
                           xFract="0.25075118"
                           y3="0.03643"
                           yFract="0.00431635"
                           z3="8.66937"
                           zFract="0.39016067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09793"
                           xFract="0.24856991"
                           y3="0.00488"
                           yFract="0.0005782"
                           z3="4.18595"
                           zFract="0.18838659"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1757"
                           xFract="0.49475118"
                           y3="2.07572"
                           yFract="0.24593839"
                           z3="8.59303"
                           zFract="0.38672502"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1518"
                           xFract="0.25495261"
                           y3="2.11322"
                           yFract="0.25038152"
                           z3="6.41264"
                           zFract="0.28859766"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20801"
                           xFract="0.49857938"
                           y3="6.55303"
                           yFract="0.77642536"
                           z3="8.54443"
                           zFract="0.3845378"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.03313"
                           xFract="0.00392536"
                           y3="1.93488"
                           yFract="0.22925118"
                           z3="8.53909"
                           zFract="0.38429748"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93742"
                           xFract="0.22955213"
                           y3="4.30524"
                           yFract="0.51009953"
                           z3="8.59373"
                           zFract="0.38675653"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31522"
                           xFract="0.74824882"
                           y3="-0.00036"
                           yFract="-0.00004265"
                           z3="4.26458"
                           zFract="0.19192529"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12164"
                           xFract="0.25137915"
                           y3="4.2188"
                           yFract="0.49985782"
                           z3="4.2536"
                           zFract="0.19143114"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0214"
                           xFract="-0.00253555"
                           y3="6.32989"
                           yFract="0.74998697"
                           z3="4.24039"
                           zFract="0.19083663"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03938"
                           xFract="0.00466588"
                           y3="-0.04616"
                           yFract="-0.00546919"
                           z3="6.41023"
                           zFract="0.2884892"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00104"
                           xFract="-0.00012322"
                           y3="2.12154"
                           yFract="0.2513673"
                           z3="6.35348"
                           zFract="0.28593519"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14351"
                           xFract="0.25397038"
                           y3="-0.00091"
                           yFract="-0.00010782"
                           z3="6.1612"
                           zFract="0.27728173"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.09415"
                           xFract="-0.01115521"
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                           yFract="0.0032109"
                           z3="4.26765"
                           zFract="0.19206346"/>
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                           xFract="-0.02733531"
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                           yFract="0.2500"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.199">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.53294668"
                           y3="4.35834"
                           yFract="0.516391"
                           z3="9.45882"
                           zFract="0.42568947"/>
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                           xFract="0.75013981"
                           y3="4.21894"
                           yFract="0.49987441"
                           z3="4.21578"
                           zFract="0.18972907"/>
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                           x3="0.00708"
                           xFract="0.00083886"
                           y3="2.11711"
                           yFract="0.25084242"
                           z3="4.26698"
                           zFract="0.1920333"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22612"
                           xFract="0.50072512"
                           y3="6.32403"
                           yFract="0.74929265"
                           z3="4.20044"
                           zFract="0.1890387"/>
                     <atom elementType="Ni"
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                           xFract="0.74480924"
                           y3="0.06899"
                           yFract="0.00817417"
                           z3="8.45772"
                           zFract="0.38063546"/>
                     <atom elementType="Ni"
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                           x3="6.31288"
                           xFract="0.74797156"
                           y3="6.32152"
                           yFract="0.74899526"
                           z3="6.45259"
                           zFract="0.29039559"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2061"
                           xFract="0.49835308"
                           y3="0.03762"
                           yFract="0.00445735"
                           z3="6.34742"
                           zFract="0.28566247"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.10422"
                           xFract="0.84173223"
                           y3="4.02708"
                           yFract="0.47714218"
                           z3="8.31847"
                           zFract="0.37436859"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11571"
                           xFract="0.25067654"
                           y3="6.38685"
                           yFract="0.75673578"
                           z3="6.40423"
                           zFract="0.28821917"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19429"
                           xFract="0.49695379"
                           y3="2.12233"
                           yFract="0.2514609"
                           z3="4.21278"
                           zFract="0.18959406"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31812"
                           xFract="0.74859242"
                           y3="2.11984"
                           yFract="0.25116588"
                           z3="6.35397"
                           zFract="0.28595725"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.23753"
                           xFract="0.50207701"
                           y3="4.24196"
                           yFract="0.5026019"
                           z3="6.42839"
                           zFract="0.28930648"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.06192"
                           xFract="0.00733649"
                           y3="4.22032"
                           yFract="0.50003791"
                           z3="6.28944"
                           zFract="0.28305311"/>
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                           id="a23"
                           x3="-0.04501"
                           xFract="-0.00533294"
                           y3="6.45886"
                           yFract="0.76526777"
                           z3="8.8794"
                           zFract="0.39961296"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11619"
                           xFract="0.25073341"
                           y3="0.03621"
                           yFract="0.00429028"
                           z3="8.66929"
                           zFract="0.39015707"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09801"
                           xFract="0.24857938"
                           y3="0.00498"
                           yFract="0.00059005"
                           z3="4.18603"
                           zFract="0.18839019"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17549"
                           xFract="0.4947263"
                           y3="2.07614"
                           yFract="0.24598815"
                           z3="8.59283"
                           zFract="0.38671602"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15166"
                           xFract="0.25493602"
                           y3="2.11305"
                           yFract="0.25036137"
                           z3="6.41281"
                           zFract="0.28860531"/>
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                           id="a30"
                           x3="4.20811"
                           xFract="0.49859123"
                           y3="6.55368"
                           yFract="0.77650237"
                           z3="8.5445"
                           zFract="0.38454095"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.03387"
                           xFract="0.00401303"
                           y3="1.93468"
                           yFract="0.22922749"
                           z3="8.5387"
                           zFract="0.38427993"/>
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                           id="a33"
                           x3="1.93739"
                           xFract="0.22954858"
                           y3="4.30651"
                           yFract="0.51025"
                           z3="8.59377"
                           zFract="0.38675833"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74825"
                           y3="-0.00056"
                           yFract="-0.00006635"
                           z3="4.2645"
                           zFract="0.19192169"/>
                     <atom elementType="Zn"
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                           x3="2.12207"
                           xFract="0.25143009"
                           y3="4.21884"
                           yFract="0.49986256"
                           z3="4.25379"
                           zFract="0.19143969"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00254858"
                           y3="6.32999"
                           yFract="0.74999882"
                           z3="4.2405"
                           zFract="0.19084158"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00465284"
                           y3="-0.04639"
                           yFract="-0.00549645"
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                           zFract="0.28848875"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00014336"
                           y3="2.1210"
                           yFract="0.25130332"
                           z3="6.3533"
                           zFract="0.28592709"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25398341"
                           y3="-0.00103"
                           yFract="-0.00012204"
                           z3="6.16138"
                           zFract="0.27728983"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.011141"
                           y3="0.0270"
                           yFract="0.00319905"
                           z3="4.26741"
                           zFract="0.19205266"/>
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                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.52355"
                           xFract="0.53596564"
                           y3="4.3674"
                           yFract="0.51746445"
                           z3="9.43068"
                           zFract="0.42442304"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33415"
                           xFract="0.75049171"
                           y3="4.21853"
                           yFract="0.49982583"
                           z3="4.21787"
                           zFract="0.18982313"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00802"
                           xFract="0.00095024"
                           y3="2.11593"
                           yFract="0.25070261"
                           z3="4.26308"
                           zFract="0.19185779"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22682"
                           xFract="0.50080806"
                           y3="6.32359"
                           yFract="0.74924052"
                           z3="4.19876"
                           zFract="0.1889631"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27673"
                           xFract="0.74368839"
                           y3="0.07749"
                           yFract="0.00918128"
                           z3="8.45753"
                           zFract="0.38062691"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31356"
                           xFract="0.74805213"
                           y3="6.32348"
                           yFract="0.74922749"
                           z3="6.45459"
                           zFract="0.2904856"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20608"
                           xFract="0.49835071"
                           y3="0.04073"
                           yFract="0.00482583"
                           z3="6.34731"
                           zFract="0.28565752"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.1237"
                           xFract="0.84404028"
                           y3="3.99896"
                           yFract="0.47381043"
                           z3="8.31843"
                           zFract="0.37436679"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11848"
                           xFract="0.25100474"
                           y3="6.38655"
                           yFract="0.75670024"
                           z3="6.40134"
                           zFract="0.28808911"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19571"
                           xFract="0.49712204"
                           y3="2.12314"
                           yFract="0.25155687"
                           z3="4.2139"
                           zFract="0.18964446"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31881"
                           xFract="0.74867417"
                           y3="2.11759"
                           yFract="0.25089929"
                           z3="6.35175"
                           zFract="0.28585734"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24118"
                           xFract="0.50250948"
                           y3="4.23994"
                           yFract="0.50236256"
                           z3="6.4296"
                           zFract="0.28936094"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.06021"
                           xFract="0.00713389"
                           y3="4.22081"
                           yFract="0.50009597"
                           z3="6.28837"
                           zFract="0.28300495"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.06089"
                           xFract="-0.00721445"
                           y3="6.45692"
                           yFract="0.76503791"
                           z3="8.88526"
                           zFract="0.39987669"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11398"
                           xFract="0.25047156"
                           y3="0.03355"
                           yFract="0.00397512"
                           z3="8.66801"
                           zFract="0.39009946"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09923"
                           xFract="0.24872393"
                           y3="0.00651"
                           yFract="0.00077133"
                           z3="4.18661"
                           zFract="0.18841629"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17477"
                           xFract="0.494641"
                           y3="2.0815"
                           yFract="0.24662322"
                           z3="8.59164"
                           zFract="0.38666247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1490"
                           xFract="0.25462085"
                           y3="2.11023"
                           yFract="0.25002725"
                           z3="6.41524"
                           zFract="0.28871467"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20912"
                           xFract="0.4987109"
                           y3="6.56111"
                           yFract="0.7773827"
                           z3="8.54615"
                           zFract="0.38461521"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.04224"
                           xFract="0.00500474"
                           y3="1.93271"
                           yFract="0.22899408"
                           z3="8.53471"
                           zFract="0.38410036"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93737"
                           xFract="0.22954621"
                           y3="4.32066"
                           yFract="0.51192654"
                           z3="8.59442"
                           zFract="0.38678758"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31512"
                           xFract="0.74823697"
                           y3="-0.00257"
                           yFract="-0.0003045"
                           z3="4.26309"
                           zFract="0.19185824"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12657"
                           xFract="0.25196327"
                           y3="4.21876"
                           yFract="0.49985308"
                           z3="4.2562"
                           zFract="0.19154815"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02245"
                           xFract="-0.00265995"
                           y3="6.33092"
                           yFract="0.750109"
                           z3="4.2420"
                           zFract="0.19090909"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03789"
                           xFract="0.00448934"
                           y3="-0.04981"
                           yFract="-0.00590166"
                           z3="6.41006"
                           zFract="0.28848155"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00347"
                           xFract="-0.00041114"
                           y3="2.11449"
                           yFract="0.25053199"
                           z3="6.34907"
                           zFract="0.28573672"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1447"
                           xFract="0.25411137"
                           y3="-0.00257"
                           yFract="-0.0003045"
                           z3="6.16343"
                           zFract="0.27738209"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0929"
                           xFract="-0.01100711"
                           y3="0.02542"
                           yFract="0.00301185"
                           z3="4.26404"
                           zFract="0.19190099"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.23259"
                           xFract="-0.02755806"
                           y3="-0.08667"
                           yFract="-0.01026896"
                           z3="8.5381"
                           zFract="0.38425293"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08946"
                           xFract="0.24756635"
                           y3="2.16507"
                           yFract="0.25652488"
                           z3="4.23883"
                           zFract="0.19076643"/>
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                           xFract="0.23949289"
                           y3="2.00778"
                           yFract="0.23788863"
                           z3="8.64213"
                           zFract="0.38893474"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50358768"
                           y3="2.16206"
                           yFract="0.25616825"
                           z3="6.26296"
                           zFract="0.28186139"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.00126777"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50823697"
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                           xFract="0.51546564"
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                           yFract="0.01847749"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75129384"
                           y3="2.16635"
                           yFract="0.25667654"
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                           xFract="0.75398341"
                           y3="2.08531"
                           yFract="0.24707464"
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                           zFract="0.38259631"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00021209"
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                           yFract="0.74654265"
                           z3="6.27098"
                           zFract="0.28222232"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.16696"
                           xFract="0.25674882"
                           y3="4.30971"
                           yFract="0.51062915"
                           z3="6.51161"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00351896"
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                           yFract="0.54695498"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.202">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.36877"
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                           y3="4.21847"
                           yFract="0.49981872"
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                           xFract="0.5000"
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                           yFract="0.74923223"
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                           yFract="0.00933294"
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                           y3="6.32378"
                           yFract="0.74926303"
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                           zFract="0.2904991"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49835071"
                           y3="0.0412"
                           yFract="0.00488152"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.84438863"
                           y3="3.99472"
                           yFract="0.47330806"
                           z3="8.31843"
                           zFract="0.37436679"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.7566955"
                           z3="6.4009"
                           zFract="0.28806931"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.12327"
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                           z3="4.21407"
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                           xFract="0.2500"
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                           z3="2.10979"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="2.1100"
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                           y3="2.11725"
                           yFract="0.250859"
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                           zFract="0.28584248"/>
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                           y3="4.23964"
                           yFract="0.50232701"
                           z3="6.42978"
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                           y3="4.2200"
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                           yFract="0.50010427"
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                           yFract="0.76500355"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="0.03315"
                           yFract="0.00392773"
                           z3="8.66782"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.00675"
                           yFract="0.00079976"
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                           zFract="0.18842034"/>
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                           xFract="0.49462796"
                           y3="2.0823"
                           yFract="0.24671801"
                           z3="8.59146"
                           zFract="0.38665437"/>
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                           xFract="0.25457346"
                           y3="2.1098"
                           yFract="0.2499763"
                           z3="6.41561"
                           zFract="0.28873132"/>
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                           xFract="0.49872867"
                           y3="6.56223"
                           yFract="0.7775154"
                           z3="8.54639"
                           zFract="0.38462601"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00515403"
                           y3="1.93241"
                           yFract="0.22895853"
                           z3="8.53411"
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                           xFract="0.22954621"
                           y3="4.32279"
                           yFract="0.51217891"
                           z3="8.59452"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7482346"
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                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a38 a67" order="S"/>
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                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.52945"
                           xFract="0.53666469"
                           y3="4.3695"
                           yFract="0.51771327"
                           z3="9.42416"
                           zFract="0.42412961"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33484"
                           xFract="0.75057346"
                           y3="4.21844"
                           yFract="0.49981517"
                           z3="4.21835"
                           zFract="0.18984473"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00823"
                           xFract="0.00097512"
                           y3="2.11565"
                           yFract="0.25066943"
                           z3="4.26218"
                           zFract="0.19181728"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22698"
                           xFract="0.50082701"
                           y3="6.32349"
                           yFract="0.74922867"
                           z3="4.19837"
                           zFract="0.18894554"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27454"
                           xFract="0.74342891"
                           y3="0.07946"
                           yFract="0.00941469"
                           z3="8.45749"
                           zFract="0.38062511"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31372"
                           xFract="0.74807109"
                           y3="6.32394"
                           yFract="0.74928199"
                           z3="6.45505"
                           zFract="0.2905063"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20608"
                           xFract="0.49835071"
                           y3="0.04145"
                           yFract="0.00491114"
                           z3="6.34729"
                           zFract="0.28565662"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.12821"
                           xFract="0.84457464"
                           y3="3.99244"
                           yFract="0.47303791"
                           z3="8.31842"
                           zFract="0.37436634"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11912"
                           xFract="0.25108057"
                           y3="6.38648"
                           yFract="0.75669194"
                           z3="6.40067"
                           zFract="0.28805896"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19604"
                           xFract="0.49716114"
                           y3="2.12333"
                           yFract="0.25157938"
                           z3="4.21416"
                           zFract="0.18965617"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31897"
                           xFract="0.74869313"
                           y3="2.11706"
                           yFract="0.25083649"
                           z3="6.35124"
                           zFract="0.28583438"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24202"
                           xFract="0.502609"
                           y3="4.23947"
                           yFract="0.50230687"
                           z3="6.42988"
                           zFract="0.28937354"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05982"
                           xFract="0.00708768"
                           y3="4.22092"
                           yFract="0.500109"
                           z3="6.28812"
                           zFract="0.2829937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.06457"
                           xFract="-0.00765047"
                           y3="6.45647"
                           yFract="0.7649846"
                           z3="8.88662"
                           zFract="0.39993789"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11347"
                           xFract="0.25041114"
                           y3="0.03294"
                           yFract="0.00390284"
                           z3="8.66771"
                           zFract="0.39008596"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09952"
                           xFract="0.24875829"
                           y3="0.00687"
                           yFract="0.00081398"
                           z3="4.18674"
                           zFract="0.18842214"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17461"
                           xFract="0.49462204"
                           y3="2.08274"
                           yFract="0.24677014"
                           z3="8.59137"
                           zFract="0.38665032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14839"
                           xFract="0.25454858"
                           y3="2.10957"
                           yFract="0.24994905"
                           z3="6.41581"
                           zFract="0.28874032"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20935"
                           xFract="0.49873815"
                           y3="6.56283"
                           yFract="0.77758649"
                           z3="8.54653"
                           zFract="0.38463231"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.04418"
                           xFract="0.0052346"
                           y3="1.93225"
                           yFract="0.22893957"
                           z3="8.53378"
                           zFract="0.38405851"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93737"
                           xFract="0.22954621"
                           y3="4.32393"
                           yFract="0.51231398"
                           z3="8.59458"
                           zFract="0.38679478"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31509"
                           xFract="0.74823341"
                           y3="-0.00304"
                           yFract="-0.00036019"
                           z3="4.26276"
                           zFract="0.19184338"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12761"
                           xFract="0.25208649"
                           y3="4.21874"
                           yFract="0.49985071"
                           z3="4.25676"
                           zFract="0.19157336"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02267"
                           xFract="-0.00268602"
                           y3="6.33114"
                           yFract="0.75013507"
                           z3="4.24234"
                           zFract="0.19092439"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03757"
                           xFract="0.00445142"
                           y3="-0.05061"
                           yFract="-0.00599645"
                           z3="6.41003"
                           zFract="0.2884802"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.0040"
                           xFract="-0.00047393"
                           y3="2.11298"
                           yFract="0.25035308"
                           z3="6.3481"
                           zFract="0.28569307"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14495"
                           xFract="0.254141"
                           y3="-0.00293"
                           yFract="-0.00034716"
                           z3="6.16391"
                           zFract="0.27740369"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.09264"
                           xFract="-0.0109763"
                           y3="0.02505"
                           yFract="0.00296801"
                           z3="4.26326"
                           zFract="0.19186589"/>
                     <atom elementType="O"
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                           x3="-0.23297"
                           xFract="-0.02760308"
                           y3="-0.08516"
                           yFract="-0.01009005"
                           z3="8.5386"
                           zFract="0.38427543"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08954"
                           xFract="0.24757583"
                           y3="2.16549"
                           yFract="0.25657464"
                           z3="4.23864"
                           zFract="0.19075788"/>
                     <atom elementType="O"
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                           x3="2.02343"
                           xFract="0.23974289"
                           y3="2.00664"
                           yFract="0.23775355"
                           z3="8.64065"
                           zFract="0.38886814"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.2504"
                           xFract="0.5036019"
                           y3="2.16237"
                           yFract="0.25620498"
                           z3="6.26267"
                           zFract="0.28184833"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.28315"
                           xFract="0.74444905"
                           y3="0.01097"
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                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.54796"
                           xFract="0.53885782"
                           y3="4.37516"
                           yFract="0.51838389"
                           z3="9.40307"
                           zFract="0.42318047"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33775"
                           xFract="0.75091825"
                           y3="4.21821"
                           yFract="0.49978791"
                           z3="4.2191"
                           zFract="0.18987849"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00818"
                           xFract="0.00096919"
                           y3="2.1144"
                           yFract="0.25052133"
                           z3="4.25981"
                           zFract="0.19171062"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22663"
                           xFract="0.50078555"
                           y3="6.32405"
                           yFract="0.74929502"
                           z3="4.19785"
                           zFract="0.18892214"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27652"
                           xFract="0.74366351"
                           y3="0.08412"
                           yFract="0.00996682"
                           z3="8.45747"
                           zFract="0.38062421"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31395"
                           xFract="0.74809834"
                           y3="6.32606"
                           yFract="0.74953318"
                           z3="6.45813"
                           zFract="0.29064491"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20655"
                           xFract="0.4984064"
                           y3="0.04421"
                           yFract="0.00523815"
                           z3="6.34763"
                           zFract="0.28567192"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.1431"
                           xFract="0.84633886"
                           y3="3.97609"
                           yFract="0.47110071"
                           z3="8.32468"
                           zFract="0.37464806"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12074"
                           xFract="0.25127251"
                           y3="6.38642"
                           yFract="0.75668483"
                           z3="6.39849"
                           zFract="0.28796085"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19659"
                           xFract="0.4972263"
                           y3="2.12345"
                           yFract="0.2515936"
                           z3="4.21394"
                           zFract="0.18964626"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31947"
                           xFract="0.74875237"
                           y3="2.11689"
                           yFract="0.25081635"
                           z3="6.34901"
                           zFract="0.28573402"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24392"
                           xFract="0.50283412"
                           y3="4.23826"
                           yFract="0.50216351"
                           z3="6.42861"
                           zFract="0.28931638"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0577"
                           xFract="0.00683649"
                           y3="4.22147"
                           yFract="0.50017417"
                           z3="6.28817"
                           zFract="0.28299595"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0762"
                           xFract="-0.00902844"
                           y3="6.46037"
                           yFract="0.76544668"
                           z3="8.89043"
                           zFract="0.40010936"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11066"
                           xFract="0.2500782"
                           y3="0.02976"
                           yFract="0.00352607"
                           z3="8.66561"
                           zFract="0.38999145"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10081"
                           xFract="0.24891114"
                           y3="0.00834"
                           yFract="0.00098815"
                           z3="4.18689"
                           zFract="0.18842889"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1761"
                           xFract="0.49479858"
                           y3="2.08715"
                           yFract="0.24729265"
                           z3="8.59224"
                           zFract="0.38668947"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14568"
                           xFract="0.25422749"
                           y3="2.10702"
                           yFract="0.24964692"
                           z3="6.41724"
                           zFract="0.28880468"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20625"
                           xFract="0.49837085"
                           y3="6.56737"
                           yFract="0.77812441"
                           z3="8.54879"
                           zFract="0.38473402"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.05069"
                           xFract="0.00600592"
                           y3="1.92947"
                           yFract="0.22861019"
                           z3="8.53146"
                           zFract="0.3839541"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93809"
                           xFract="0.22963152"
                           y3="4.33594"
                           yFract="0.51373697"
                           z3="8.59542"
                           zFract="0.38683258"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31486"
                           xFract="0.74820616"
                           y3="-0.00376"
                           yFract="-0.0004455"
                           z3="4.26102"
                           zFract="0.19176508"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12944"
                           xFract="0.25230332"
                           y3="4.21819"
                           yFract="0.49978555"
                           z3="4.25884"
                           zFract="0.19166697"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02232"
                           xFract="-0.00264455"
                           y3="6.3308"
                           yFract="0.75009479"
                           z3="4.2432"
                           zFract="0.1909631"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03634"
                           xFract="0.00430569"
                           y3="-0.05376"
                           yFract="-0.00636967"
                           z3="6.41078"
                           zFract="0.28851395"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.0057"
                           xFract="-0.00067536"
                           y3="2.10795"
                           yFract="0.24975711"
                           z3="6.34187"
                           zFract="0.28541269"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14532"
                           xFract="0.25418483"
                           y3="-0.00314"
                           yFract="-0.00037204"
                           z3="6.1643"
                           zFract="0.27742124"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.09214"
                           xFract="-0.01091706"
                           y3="0.02323"
                           yFract="0.00275237"
                           z3="4.26021"
                           zFract="0.19172862"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.23691"
                           xFract="-0.02806991"
                           y3="-0.07996"
                           yFract="-0.00947393"
                           z3="8.54029"
                           zFract="0.38435149"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.09093"
                           xFract="0.24774052"
                           y3="2.16511"
                           yFract="0.25652962"
                           z3="4.23731"
                           zFract="0.19069802"/>
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                           xFract="0.24085664"
                           y3="2.00065"
                           yFract="0.23704384"
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                           zFract="0.38862241"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50359834"
                           y3="2.16355"
                           yFract="0.25634479"
                           z3="6.26092"
                           zFract="0.28176958"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74425474"
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                           yFract="0.00137559"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.207">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.5421481"
                           y3="4.38365"
                           yFract="0.51938981"
                           z3="9.37145"
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                           xFract="0.75143602"
                           y3="4.21788"
                           yFract="0.49974882"
                           z3="4.22023"
                           zFract="0.18992934"/>
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                           x3="0.0081"
                           xFract="0.00095972"
                           y3="2.11252"
                           yFract="0.25029858"
                           z3="4.25625"
                           zFract="0.19155041"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22611"
                           xFract="0.50072393"
                           y3="6.32488"
                           yFract="0.74939336"
                           z3="4.19706"
                           zFract="0.18888659"/>
                     <atom elementType="Ni"
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                           xFract="0.7440154"
                           y3="0.0911"
                           yFract="0.01079384"
                           z3="8.45744"
                           zFract="0.38062286"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3143"
                           xFract="0.74813981"
                           y3="6.32923"
                           yFract="0.74990877"
                           z3="6.46276"
                           zFract="0.29085329"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20727"
                           xFract="0.49849171"
                           y3="0.04833"
                           yFract="0.0057263"
                           z3="6.34814"
                           zFract="0.28569487"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.16542"
                           xFract="0.84898341"
                           y3="3.95156"
                           yFract="0.46819431"
                           z3="8.33408"
                           zFract="0.37507111"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12318"
                           xFract="0.25156161"
                           y3="6.38633"
                           yFract="0.75667417"
                           z3="6.39523"
                           zFract="0.28781413"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19741"
                           xFract="0.49732346"
                           y3="2.12362"
                           yFract="0.25161374"
                           z3="4.2136"
                           zFract="0.18963096"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32022"
                           xFract="0.74884123"
                           y3="2.11662"
                           yFract="0.25078436"
                           z3="6.34567"
                           zFract="0.28558371"/>
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                           id="a20"
                           x3="4.24677"
                           xFract="0.5031718"
                           y3="4.23644"
                           yFract="0.50194787"
                           z3="6.4267"
                           zFract="0.28923042"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.05451"
                           xFract="0.00645853"
                           y3="4.22228"
                           yFract="0.50027014"
                           z3="6.28825"
                           zFract="0.28299955"/>
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                           id="a23"
                           x3="-0.09364"
                           xFract="-0.01109479"
                           y3="6.46621"
                           yFract="0.76613863"
                           z3="8.89616"
                           zFract="0.40036724"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10646"
                           xFract="0.24958057"
                           y3="0.02498"
                           yFract="0.00295972"
                           z3="8.66246"
                           zFract="0.38984968"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.10274"
                           xFract="0.24913981"
                           y3="0.01054"
                           yFract="0.00124882"
                           z3="4.18711"
                           zFract="0.18843879"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17835"
                           xFract="0.49506517"
                           y3="2.09376"
                           yFract="0.24807583"
                           z3="8.59354"
                           zFract="0.38674797"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14163"
                           xFract="0.25374763"
                           y3="2.10318"
                           yFract="0.24919194"
                           z3="6.4194"
                           zFract="0.28890189"/>
                     <atom elementType="Cu"
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                           x3="4.20159"
                           xFract="0.49781872"
                           y3="6.57419"
                           yFract="0.77893246"
                           z3="8.55218"
                           zFract="0.38488659"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.06047"
                           xFract="0.00716469"
                           y3="1.9253"
                           yFract="0.22811611"
                           z3="8.52798"
                           zFract="0.38379748"/>
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                           x3="1.93918"
                           xFract="0.22976066"
                           y3="4.35394"
                           yFract="0.51586967"
                           z3="8.59669"
                           zFract="0.38688974"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31452"
                           xFract="0.74816588"
                           y3="-0.00484"
                           yFract="-0.00057346"
                           z3="4.25841"
                           zFract="0.19164761"/>
                     <atom elementType="Zn"
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                           x3="2.13218"
                           xFract="0.25262796"
                           y3="4.21738"
                           yFract="0.49968957"
                           z3="4.26196"
                           zFract="0.19180738"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           yFract="0.75003555"
                           z3="4.2445"
                           zFract="0.1910216"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00408531"
                           y3="-0.05849"
                           yFract="-0.00693009"
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                           zFract="0.28856526"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
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                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
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                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.5631"
                           xFract="0.54065166"
                           y3="4.37959"
                           yFract="0.51890877"
                           z3="9.38212"
                           zFract="0.42223762"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33988"
                           xFract="0.75117062"
                           y3="4.2182"
                           yFract="0.49978673"
                           z3="4.21945"
                           zFract="0.18989424"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00792"
                           xFract="0.00093839"
                           y3="2.11293"
                           yFract="0.25034716"
                           z3="4.25799"
                           zFract="0.19162871"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22628"
                           xFract="0.50074408"
                           y3="6.32456"
                           yFract="0.74935545"
                           z3="4.19784"
                           zFract="0.18892169"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2770"
                           xFract="0.74372038"
                           y3="0.08732"
                           yFract="0.01034597"
                           z3="8.45732"
                           zFract="0.38061746"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31368"
                           xFract="0.74806635"
                           y3="6.3273"
                           yFract="0.74968009"
                           z3="6.46145"
                           zFract="0.29079433"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20705"
                           xFract="0.49846564"
                           y3="0.04659"
                           yFract="0.00552014"
                           z3="6.34816"
                           zFract="0.28569577"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15369"
                           xFract="0.8475936"
                           y3="3.96146"
                           yFract="0.4693673"
                           z3="8.33106"
                           zFract="0.37493519"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12168"
                           xFract="0.25138389"
                           y3="6.38614"
                           yFract="0.75665166"
                           z3="6.39629"
                           zFract="0.28786184"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19686"
                           xFract="0.49725829"
                           y3="2.12339"
                           yFract="0.25158649"
                           z3="4.21333"
                           zFract="0.18961881"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31963"
                           xFract="0.74877133"
                           y3="2.11787"
                           yFract="0.25093246"
                           z3="6.34687"
                           zFract="0.28563771"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24536"
                           xFract="0.50300474"
                           y3="4.2375"
                           yFract="0.50207346"
                           z3="6.42694"
                           zFract="0.28924122"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05493"
                           xFract="0.00650829"
                           y3="4.22172"
                           yFract="0.50020379"
                           z3="6.28847"
                           zFract="0.28300945"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08681"
                           xFract="-0.01028555"
                           y3="6.46392"
                           yFract="0.7658673"
                           z3="8.89402"
                           zFract="0.40027093"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10809"
                           xFract="0.2497737"
                           y3="0.02682"
                           yFract="0.00317773"
                           z3="8.66314"
                           zFract="0.38988029"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10176"
                           xFract="0.2490237"
                           y3="0.00953"
                           yFract="0.00112915"
                           z3="4.18683"
                           zFract="0.18842619"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17784"
                           xFract="0.49500474"
                           y3="2.09067"
                           yFract="0.24770972"
                           z3="8.59376"
                           zFract="0.38675788"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14367"
                           xFract="0.25398934"
                           y3="2.10507"
                           yFract="0.24941588"
                           z3="6.41774"
                           zFract="0.28882718"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20439"
                           xFract="0.49815047"
                           y3="6.5716"
                           yFract="0.77862559"
                           z3="8.55084"
                           zFract="0.38482628"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.05764"
                           xFract="0.00682938"
                           y3="1.92693"
                           yFract="0.22830924"
                           z3="8.5291"
                           zFract="0.38384788"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9386"
                           xFract="0.22969194"
                           y3="4.34816"
                           yFract="0.51518483"
                           z3="8.59621"
                           zFract="0.38686814"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31487"
                           xFract="0.74820735"
                           y3="-0.00414"
                           yFract="-0.00049052"
                           z3="4.25942"
                           zFract="0.19169307"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.13012"
                           xFract="0.25238389"
                           y3="4.21737"
                           yFract="0.49968839"
                           z3="4.26056"
                           zFract="0.19174437"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02154"
                           xFract="-0.00255213"
                           y3="6.32991"
                           yFract="0.74998934"
                           z3="4.24369"
                           zFract="0.19098515"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03525"
                           xFract="0.00417654"
                           y3="-0.05625"
                           yFract="-0.00666469"
                           z3="6.41105"
                           zFract="0.2885261"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00736"
                           xFract="-0.00087204"
                           y3="2.10226"
                           yFract="0.24908294"
                           z3="6.33618"
                           zFract="0.28515662"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14548"
                           xFract="0.25420379"
                           y3="-0.00283"
                           yFract="-0.00033531"
                           z3="6.16379"
                           zFract="0.27739829"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
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                           xFract="-0.01087085"
                           y3="0.02142"
                           yFract="0.00253791"
                           z3="4.25742"
                           zFract="0.19160306"/>
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                           id="a48"
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                           xFract="-0.02850829"
                           y3="-0.07513"
                           yFract="-0.00890166"
                           z3="8.54228"
                           zFract="0.38444104"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24789929"
                           y3="2.16419"
                           yFract="0.25642062"
                           z3="4.23627"
                           zFract="0.19065122"/>
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                           xFract="0.24201185"
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                           yFract="0.23631872"
                           z3="8.63009"
                           zFract="0.38839289"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50357583"
                           y3="2.16447"
                           yFract="0.25645379"
                           z3="6.25809"
                           zFract="0.28164221"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74407464"
                           y3="0.0120"
                           yFract="0.0014218"
                           z3="6.37608"
                           zFract="0.2869523"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50805095"
                           y3="0.01199"
                           yFract="0.00142062"
                           z3="4.23454"
                           zFract="0.19057336"/>
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                           xFract="0.51462559"
                           y3="0.1657"
                           yFract="0.0196327"
                           z3="8.41653"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3408"
                           xFract="0.75127962"
                           y3="2.16444"
                           yFract="0.25645024"
                           z3="4.23635"
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                     <atom elementType="O"
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                           x3="6.32748"
                           xFract="0.74970142"
                           y3="2.08606"
                           yFract="0.24716351"
                           z3="8.49974"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.56738"
                           xFract="0.54115877"
                           y3="4.38103"
                           yFract="0.51907938"
                           z3="9.37917"
                           zFract="0.42210486"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33979"
                           xFract="0.75115995"
                           y3="4.21838"
                           yFract="0.49980806"
                           z3="4.21911"
                           zFract="0.18987894"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00768"
                           xFract="0.00090995"
                           y3="2.11227"
                           yFract="0.25026896"
                           z3="4.25779"
                           zFract="0.19161971"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2263"
                           xFract="0.50074645"
                           y3="6.32461"
                           yFract="0.74936137"
                           z3="4.19815"
                           zFract="0.18893564"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27582"
                           xFract="0.74358057"
                           y3="0.0874"
                           yFract="0.01035545"
                           z3="8.45721"
                           zFract="0.38061251"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31316"
                           xFract="0.74800474"
                           y3="6.32697"
                           yFract="0.749641"
                           z3="6.4625"
                           zFract="0.29084158"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20719"
                           xFract="0.49848223"
                           y3="0.04702"
                           yFract="0.00557109"
                           z3="6.34839"
                           zFract="0.28570612"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15344"
                           xFract="0.84756398"
                           y3="3.95849"
                           yFract="0.4690154"
                           z3="8.33334"
                           zFract="0.3750378"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12156"
                           xFract="0.25136967"
                           y3="6.38604"
                           yFract="0.75663981"
                           z3="6.39561"
                           zFract="0.28783123"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19672"
                           xFract="0.49724171"
                           y3="2.12324"
                           yFract="0.25156872"
                           z3="4.21267"
                           zFract="0.18958911"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31915"
                           xFract="0.74871445"
                           y3="2.11898"
                           yFract="0.25106398"
                           z3="6.34631"
                           zFract="0.28561251"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24545"
                           xFract="0.5030154"
                           y3="4.23759"
                           yFract="0.50208412"
                           z3="6.42616"
                           zFract="0.28920612"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.05349"
                           xFract="0.00633768"
                           y3="4.22171"
                           yFract="0.50020261"
                           z3="6.28903"
                           zFract="0.28303465"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.08921"
                           xFract="-0.01056991"
                           y3="6.46464"
                           yFract="0.76595261"
                           z3="8.89498"
                           zFract="0.40031413"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10759"
                           xFract="0.24971445"
                           y3="0.02606"
                           yFract="0.00308768"
                           z3="8.66208"
                           zFract="0.38983258"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10175"
                           xFract="0.24902251"
                           y3="0.00963"
                           yFract="0.001141"
                           z3="4.18659"
                           zFract="0.18841539"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17853"
                           xFract="0.49508649"
                           y3="2.0911"
                           yFract="0.24776066"
                           z3="8.59486"
                           zFract="0.38680738"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14382"
                           xFract="0.25400711"
                           y3="2.10501"
                           yFract="0.24940877"
                           z3="6.41704"
                           zFract="0.28879568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20491"
                           xFract="0.49821209"
                           y3="6.5726"
                           yFract="0.77874408"
                           z3="8.55125"
                           zFract="0.38484473"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.06016"
                           xFract="0.00712796"
                           y3="1.92643"
                           yFract="0.22825"
                           z3="8.52834"
                           zFract="0.38381368"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93883"
                           xFract="0.22971919"
                           y3="4.35214"
                           yFract="0.5156564"
                           z3="8.59645"
                           zFract="0.38687894"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.31506"
                           xFract="0.74822986"
                           y3="-0.00401"
                           yFract="-0.00047512"
                           z3="4.25909"
                           zFract="0.19167822"/>
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                           x3="2.12942"
                           xFract="0.25230095"
                           y3="4.21685"
                           yFract="0.49962678"
                           z3="4.26067"
                           zFract="0.19174932"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00248815"
                           y3="6.32924"
                           yFract="0.74990995"
                           z3="4.2434"
                           zFract="0.1909721"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.03501"
                           xFract="0.0041481"
                           y3="-0.05634"
                           yFract="-0.00667536"
                           z3="6.41067"
                           zFract="0.288509"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
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                           xFract="-0.00091351"
                           y3="2.10063"
                           yFract="0.24888981"
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                           xFract="0.2500"
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                           yFract="0.0000"
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                           xFract="0.25419787"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.57954"
                           xFract="0.54259953"
                           y3="4.38519"
                           yFract="0.51957227"
                           z3="9.37182"
                           zFract="0.42177408"/>
                     <atom elementType="Ni"
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                           x3="6.33943"
                           xFract="0.7511173"
                           y3="4.21889"
                           yFract="0.49986848"
                           z3="4.21811"
                           zFract="0.18983393"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00703"
                           xFract="0.00083294"
                           y3="2.11041"
                           yFract="0.25004858"
                           z3="4.25724"
                           zFract="0.19159496"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22637"
                           xFract="0.50075474"
                           y3="6.32474"
                           yFract="0.74937678"
                           z3="4.19902"
                           zFract="0.1889748"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27245"
                           xFract="0.74318128"
                           y3="0.08758"
                           yFract="0.01037678"
                           z3="8.4569"
                           zFract="0.38059856"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31165"
                           xFract="0.74782583"
                           y3="6.32598"
                           yFract="0.7495237"
                           z3="6.4654"
                           zFract="0.2909721"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20759"
                           xFract="0.49852962"
                           y3="0.04818"
                           yFract="0.00570853"
                           z3="6.34899"
                           zFract="0.28573312"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15247"
                           xFract="0.84744905"
                           y3="3.9504"
                           yFract="0.46805687"
                           z3="8.33971"
                           zFract="0.37532448"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1212"
                           xFract="0.25132701"
                           y3="6.38579"
                           yFract="0.75661019"
                           z3="6.39371"
                           zFract="0.28774572"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1963"
                           xFract="0.49719194"
                           y3="2.1228"
                           yFract="0.25151659"
                           z3="4.21075"
                           zFract="0.1895027"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31773"
                           xFract="0.74854621"
                           y3="2.12209"
                           yFract="0.25143246"
                           z3="6.34478"
                           zFract="0.28554365"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24565"
                           xFract="0.5030391"
                           y3="4.23788"
                           yFract="0.50211848"
                           z3="6.42399"
                           zFract="0.28910846"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04944"
                           xFract="0.00585782"
                           y3="4.22171"
                           yFract="0.50020261"
                           z3="6.29069"
                           zFract="0.28310936"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09576"
                           xFract="-0.01134597"
                           y3="6.46659"
                           yFract="0.76618365"
                           z3="8.89764"
                           zFract="0.40043384"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10623"
                           xFract="0.24955332"
                           y3="0.02396"
                           yFract="0.00283886"
                           z3="8.65909"
                           zFract="0.38969802"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10169"
                           xFract="0.2490154"
                           y3="0.00987"
                           yFract="0.00116943"
                           z3="4.18589"
                           zFract="0.18838389"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18047"
                           xFract="0.49531635"
                           y3="2.09225"
                           yFract="0.24789692"
                           z3="8.59795"
                           zFract="0.38694644"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14434"
                           xFract="0.25406872"
                           y3="2.1049"
                           yFract="0.24939573"
                           z3="6.41504"
                           zFract="0.28870567"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20644"
                           xFract="0.49839336"
                           y3="6.57533"
                           yFract="0.77906754"
                           z3="8.55238"
                           zFract="0.38489559"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.06719"
                           xFract="0.0079609"
                           y3="1.9251"
                           yFract="0.22809242"
                           z3="8.52626"
                           zFract="0.38372007"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9395"
                           xFract="0.22979858"
                           y3="4.36318"
                           yFract="0.51696445"
                           z3="8.59711"
                           zFract="0.38690864"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.31561"
                           xFract="0.74829502"
                           y3="-0.0036"
                           yFract="-0.00042654"
                           z3="4.25822"
                           zFract="0.19163906"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12741"
                           xFract="0.2520628"
                           y3="4.2154"
                           yFract="0.49945498"
                           z3="4.2609"
                           zFract="0.19175968"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01947"
                           xFract="-0.00230687"
                           y3="6.32737"
                           yFract="0.74968839"
                           z3="4.24256"
                           zFract="0.19093429"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03435"
                           xFract="0.00406991"
                           y3="-0.0565"
                           yFract="-0.00669431"
                           z3="6.40961"
                           zFract="0.2884613"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00865"
                           xFract="-0.00102488"
                           y3="2.09625"
                           yFract="0.24837085"
                           z3="6.33178"
                           zFract="0.2849586"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.14527"
                           xFract="0.25417891"
                           y3="-0.00074"
                           yFract="-0.00008768"
                           z3="6.16035"
                           zFract="0.27724347"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.09164"
                           xFract="-0.01085782"
                           y3="0.01937"
                           yFract="0.00229502"
                           z3="4.25492"
                           zFract="0.19149055"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.02892417"
                           y3="-0.07063"
                           yFract="-0.00836848"
                           z3="8.54567"
                           zFract="0.38459361"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
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                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.58789"
                           xFract="0.54358886"
                           y3="4.38804"
                           yFract="0.51990995"
                           z3="9.36677"
                           zFract="0.4215468"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33919"
                           xFract="0.75108886"
                           y3="4.21924"
                           yFract="0.49990995"
                           z3="4.21742"
                           zFract="0.18980288"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00658"
                           xFract="0.00077962"
                           y3="2.10913"
                           yFract="0.24989692"
                           z3="4.25686"
                           zFract="0.19157786"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22642"
                           xFract="0.50076066"
                           y3="6.32482"
                           yFract="0.74938626"
                           z3="4.19962"
                           zFract="0.1890018"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27014"
                           xFract="0.74290758"
                           y3="0.08771"
                           yFract="0.01039218"
                           z3="8.45669"
                           zFract="0.38058911"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31061"
                           xFract="0.74770261"
                           y3="6.3253"
                           yFract="0.74944313"
                           z3="6.46739"
                           zFract="0.29106166"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20787"
                           xFract="0.4985628"
                           y3="0.04898"
                           yFract="0.00580332"
                           z3="6.34941"
                           zFract="0.28575203"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.1518"
                           xFract="0.84736967"
                           y3="3.94484"
                           yFract="0.4673981"
                           z3="8.34409"
                           zFract="0.3755216"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12095"
                           xFract="0.25129739"
                           y3="6.38562"
                           yFract="0.75659005"
                           z3="6.39241"
                           zFract="0.28768722"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19601"
                           xFract="0.49715758"
                           y3="2.1225"
                           yFract="0.25148104"
                           z3="4.20943"
                           zFract="0.18944329"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31676"
                           xFract="0.74843128"
                           y3="2.12423"
                           yFract="0.25168602"
                           z3="6.34372"
                           zFract="0.28549595"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24579"
                           xFract="0.50305569"
                           y3="4.23807"
                           yFract="0.502141"
                           z3="6.42249"
                           zFract="0.28904095"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04666"
                           xFract="0.00552844"
                           y3="4.2217"
                           yFract="0.50020142"
                           z3="6.29182"
                           zFract="0.28316022"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10026"
                           xFract="-0.01187915"
                           y3="6.46793"
                           yFract="0.76634242"
                           z3="8.89947"
                           zFract="0.4005162"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1053"
                           xFract="0.24944313"
                           y3="0.02251"
                           yFract="0.00266706"
                           z3="8.65704"
                           zFract="0.38960576"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10165"
                           xFract="0.24901066"
                           y3="0.01003"
                           yFract="0.00118839"
                           z3="4.1854"
                           zFract="0.18836184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18179"
                           xFract="0.49547275"
                           y3="2.09304"
                           yFract="0.24799052"
                           z3="8.60007"
                           zFract="0.38704185"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14469"
                           xFract="0.25411019"
                           y3="2.10483"
                           yFract="0.24938744"
                           z3="6.41366"
                           zFract="0.28864356"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2075"
                           xFract="0.49851896"
                           y3="6.57721"
                           yFract="0.77929028"
                           z3="8.55315"
                           zFract="0.38493024"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.07202"
                           xFract="0.00853318"
                           y3="1.92418"
                           yFract="0.22798341"
                           z3="8.52484"
                           zFract="0.38365617"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93997"
                           xFract="0.22985427"
                           y3="4.37076"
                           yFract="0.51786256"
                           z3="8.59756"
                           zFract="0.38692889"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31599"
                           xFract="0.74834005"
                           y3="-0.00332"
                           yFract="-0.00039336"
                           z3="4.25762"
                           zFract="0.19161206"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12602"
                           xFract="0.2518981"
                           y3="4.21439"
                           yFract="0.49933531"
                           z3="4.26107"
                           zFract="0.19176733"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01842"
                           xFract="-0.00218246"
                           y3="6.32608"
                           yFract="0.74953555"
                           z3="4.24199"
                           zFract="0.19090864"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03391"
                           xFract="0.00401777"
                           y3="-0.05661"
                           yFract="-0.00670735"
                           z3="6.40887"
                           zFract="0.28842799"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.0093"
                           xFract="-0.0011019"
                           y3="2.09324"
                           yFract="0.24801422"
                           z3="6.32958"
                           zFract="0.28485959"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14517"
                           xFract="0.25416706"
                           y3="0.00032"
                           yFract="0.00003791"
                           z3="6.15861"
                           zFract="0.27716517"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0916"
                           xFract="-0.01085308"
                           y3="0.01833"
                           yFract="0.0021718"
                           z3="4.25366"
                           zFract="0.19143384"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.24589"
                           xFract="-0.02913389"
                           y3="-0.06837"
                           yFract="-0.00810071"
                           z3="8.54738"
                           zFract="0.38467057"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.09387"
                           xFract="0.24808886"
                           y3="2.16014"
                           yFract="0.25594076"
                           z3="4.23556"
                           zFract="0.19061926"/>
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                           xFract="0.24432346"
                           y3="1.98355"
                           yFract="0.23501777"
                           z3="8.62325"
                           zFract="0.38808506"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50338863"
                           y3="2.1645"
                           yFract="0.25645735"
                           z3="6.24797"
                           zFract="0.28118677"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74378318"
                           y3="0.01147"
                           yFract="0.001359"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           yFract="0.02039692"
                           z3="8.41393"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75123815"
                           y3="2.16577"
                           yFract="0.25660782"
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                           xFract="0.74635427"
                           y3="2.09881"
                           yFract="0.24867417"
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                           zFract="0.38242484"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.000109"
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                           yFract="0.74835664"
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                           zFract="0.28238029"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.16142"
                           xFract="0.25609242"
                           y3="4.29949"
                           yFract="0.50941825"
                           z3="6.50488"
                           zFract="0.29274887"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="-0.00315995"
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                           xFract="0.01443128"
                           y3="4.62987"
                           yFract="0.5485628"
                           z3="9.29713"
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                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.215">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.54326422"
                           y3="4.3871"
                           yFract="0.51979858"
                           z3="9.36843"
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                           y3="4.21913"
                           yFract="0.49989692"
                           z3="4.21764"
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                           xFract="0.00079739"
                           y3="2.10955"
                           yFract="0.24994668"
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                           xFract="0.5000"
                           y3="4.2200"
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                           y3="6.3248"
                           yFract="0.74938389"
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                           y3="0.08766"
                           yFract="0.01038626"
                           z3="8.45676"
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                           xFract="0.74774289"
                           y3="6.32553"
                           yFract="0.74947038"
                           z3="6.46674"
                           zFract="0.2910324"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.49855213"
                           y3="0.04872"
                           yFract="0.00577251"
                           z3="6.34927"
                           zFract="0.28574572"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.84739573"
                           y3="3.94667"
                           yFract="0.46761493"
                           z3="8.34265"
                           zFract="0.3754568"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.12103"
                           xFract="0.25130687"
                           y3="6.38568"
                           yFract="0.75659716"
                           z3="6.39284"
                           zFract="0.28770657"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49716825"
                           y3="2.1226"
                           yFract="0.25149289"
                           z3="4.20986"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74846919"
                           y3="2.12353"
                           yFract="0.25160308"
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                           zFract="0.2855117"/>
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                           xFract="0.50304976"
                           y3="4.23801"
                           yFract="0.50213389"
                           z3="6.42298"
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                           xFract="0.0000"
                           y3="4.2200"
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                           zFract="0.09495005"/>
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                           xFract="0.00563744"
                           y3="4.2217"
                           yFract="0.50020142"
                           z3="6.29145"
                           zFract="0.28314356"/>
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                           y3="6.46749"
                           yFract="0.76629028"
                           z3="8.89887"
                           zFract="0.4004892"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.24947986"
                           y3="0.02299"
                           yFract="0.00272393"
                           z3="8.65772"
                           zFract="0.38963636"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24901185"
                           y3="0.00998"
                           yFract="0.00118246"
                           z3="4.18556"
                           zFract="0.18836904"/>
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                           x3="4.18136"
                           xFract="0.4954218"
                           y3="2.09278"
                           yFract="0.24795972"
                           z3="8.59937"
                           zFract="0.38701035"/>
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                           id="a29"
                           x3="2.14457"
                           xFract="0.25409597"
                           y3="2.10485"
                           yFract="0.24938981"
                           z3="6.41411"
                           zFract="0.28866382"/>
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                           x3="4.20715"
                           xFract="0.49847749"
                           y3="6.57659"
                           yFract="0.77921682"
                           z3="8.55289"
                           zFract="0.38491854"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00834479"
                           y3="1.92448"
                           yFract="0.22801896"
                           z3="8.5253"
                           zFract="0.38367687"/>
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                           xFract="0.22983531"
                           y3="4.36827"
                           yFract="0.51756754"
                           z3="8.59741"
                           zFract="0.38692214"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           z3="4.25782"
                           zFract="0.19162106"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.58299"
                           xFract="0.54300829"
                           y3="4.38636"
                           yFract="0.5197109"
                           z3="9.36973"
                           zFract="0.42168002"/>
                     <atom elementType="Ni"
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                           x3="6.33933"
                           xFract="0.75110545"
                           y3="4.21904"
                           yFract="0.49988626"
                           z3="4.21782"
                           zFract="0.18982088"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00684"
                           xFract="0.00081043"
                           y3="2.10988"
                           yFract="0.24998578"
                           z3="4.25708"
                           zFract="0.19158776"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22639"
                           xFract="0.50075711"
                           y3="6.32477"
                           yFract="0.74938033"
                           z3="4.19927"
                           zFract="0.18898605"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2715"
                           xFract="0.74306872"
                           y3="0.08763"
                           yFract="0.0103827"
                           z3="8.45681"
                           zFract="0.38059451"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31122"
                           xFract="0.74777488"
                           y3="6.3257"
                           yFract="0.74949052"
                           z3="6.46622"
                           zFract="0.291009"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20771"
                           xFract="0.49854384"
                           y3="0.04851"
                           yFract="0.00574763"
                           z3="6.34917"
                           zFract="0.28574122"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15219"
                           xFract="0.84741588"
                           y3="3.9481"
                           yFract="0.46778436"
                           z3="8.34152"
                           zFract="0.37540594"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12109"
                           xFract="0.25131398"
                           y3="6.38572"
                           yFract="0.7566019"
                           z3="6.39317"
                           zFract="0.28772142"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19618"
                           xFract="0.49717773"
                           y3="2.12268"
                           yFract="0.25150237"
                           z3="4.2102"
                           zFract="0.18947795"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31733"
                           xFract="0.74849882"
                           y3="2.12298"
                           yFract="0.25153791"
                           z3="6.34434"
                           zFract="0.28552385"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24571"
                           xFract="0.50304621"
                           y3="4.23796"
                           yFract="0.50212796"
                           z3="6.42337"
                           zFract="0.28908056"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04829"
                           xFract="0.00572156"
                           y3="4.2217"
                           yFract="0.50020142"
                           z3="6.29115"
                           zFract="0.28313006"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.09762"
                           xFract="-0.01156635"
                           y3="6.46715"
                           yFract="0.76625"
                           z3="8.8984"
                           zFract="0.40046805"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10585"
                           xFract="0.24950829"
                           y3="0.02336"
                           yFract="0.00276777"
                           z3="8.65825"
                           zFract="0.38966022"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10167"
                           xFract="0.24901303"
                           y3="0.00993"
                           yFract="0.00117654"
                           z3="4.18569"
                           zFract="0.18837489"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18101"
                           xFract="0.49538033"
                           y3="2.09258"
                           yFract="0.24793602"
                           z3="8.59882"
                           zFract="0.3869856"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14448"
                           xFract="0.25408531"
                           y3="2.10487"
                           yFract="0.24939218"
                           z3="6.41447"
                           zFract="0.28868002"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.20688"
                           xFract="0.4984455"
                           y3="6.5761"
                           yFract="0.77915877"
                           z3="8.55269"
                           zFract="0.38490954"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.06918"
                           xFract="0.00819668"
                           y3="1.92472"
                           yFract="0.22804739"
                           z3="8.52567"
                           zFract="0.38369352"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93969"
                           xFract="0.22982109"
                           y3="4.36631"
                           yFract="0.51733531"
                           z3="8.5973"
                           zFract="0.38691719"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31577"
                           xFract="0.74831398"
                           y3="-0.00348"
                           yFract="-0.00041232"
                           z3="4.25797"
                           zFract="0.19162781"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12684"
                           xFract="0.25199526"
                           y3="4.21498"
                           yFract="0.49940521"
                           z3="4.26097"
                           zFract="0.19176283"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01904"
                           xFract="-0.00225592"
                           y3="6.32684"
                           yFract="0.74962559"
                           z3="4.24233"
                           zFract="0.19092394"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03417"
                           xFract="0.00404858"
                           y3="-0.05655"
                           yFract="-0.00670024"
                           z3="6.4093"
                           zFract="0.28844734"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00892"
                           xFract="-0.00105687"
                           y3="2.0950"
                           yFract="0.24822275"
                           z3="6.33087"
                           zFract="0.28491764"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.14523"
                           xFract="0.25417417"
                           y3="-0.0003"
                           yFract="-0.00003555"
                           z3="6.15963"
                           zFract="0.27721107"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01085545"
                           y3="0.01894"
                           yFract="0.00224408"
                           z3="4.2544"
                           zFract="0.19146715"/>
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                           xFract="-0.02901066"
                           y3="-0.0697"
                           yFract="-0.00825829"
                           z3="8.54638"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24805213"
                           y3="2.16094"
                           yFract="0.25603555"
                           z3="4.2357"
                           zFract="0.19062556"/>
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                           x3="2.05825"
                           xFract="0.24386848"
                           y3="1.98571"
                           yFract="0.2352737"
                           z3="8.62459"
                           zFract="0.38814536"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.24892"
                           xFract="0.50342654"
                           y3="2.16449"
                           yFract="0.25645616"
                           z3="6.24997"
                           zFract="0.28127678"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74384005"
                           y3="0.01157"
                           yFract="0.00137085"
                           z3="6.37551"
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                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.59695"
                           xFract="0.54466232"
                           y3="4.39119"
                           yFract="0.52028318"
                           z3="9.35407"
                           zFract="0.42097525"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33838"
                           xFract="0.75099289"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2150"
                           zFract="0.18969397"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00591"
                           xFract="0.00070024"
                           y3="2.10699"
                           yFract="0.24964336"
                           z3="4.25562"
                           zFract="0.19152205"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22827"
                           xFract="0.50097986"
                           y3="6.32449"
                           yFract="0.74934716"
                           z3="4.19808"
                           zFract="0.18893249"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2684"
                           xFract="0.74270142"
                           y3="0.09414"
                           yFract="0.01115403"
                           z3="8.45583"
                           zFract="0.38055041"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30939"
                           xFract="0.74755806"
                           y3="6.32367"
                           yFract="0.74925"
                           z3="6.46824"
                           zFract="0.29109991"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20777"
                           xFract="0.49855095"
                           y3="0.05094"
                           yFract="0.00603555"
                           z3="6.3483"
                           zFract="0.28570207"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15312"
                           xFract="0.84752607"
                           y3="3.93636"
                           yFract="0.46639336"
                           z3="8.35771"
                           zFract="0.37613456"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11996"
                           xFract="0.25118009"
                           y3="6.38592"
                           yFract="0.75662559"
                           z3="6.38966"
                           zFract="0.28756346"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19559"
                           xFract="0.49710782"
                           y3="2.12167"
                           yFract="0.2513827"
                           z3="4.20578"
                           zFract="0.18927903"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31345"
                           xFract="0.7480391"
                           y3="2.12709"
                           yFract="0.25202488"
                           z3="6.34222"
                           zFract="0.28542844"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24532"
                           xFract="0.5030"
                           y3="4.23777"
                           yFract="0.50210545"
                           z3="6.4201"
                           zFract="0.28893339"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.04065"
                           xFract="0.00481635"
                           y3="4.22252"
                           yFract="0.50029858"
                           z3="6.29607"
                           zFract="0.28335149"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.10801"
                           xFract="-0.01279739"
                           y3="6.47111"
                           yFract="0.76671919"
                           z3="8.90304"
                           zFract="0.40067687"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10509"
                           xFract="0.24941825"
                           y3="0.0177"
                           yFract="0.00209716"
                           z3="8.65275"
                           zFract="0.38941269"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10108"
                           xFract="0.24894313"
                           y3="0.00931"
                           yFract="0.00110308"
                           z3="4.18289"
                           zFract="0.18824887"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18293"
                           xFract="0.49560782"
                           y3="2.09504"
                           yFract="0.24822749"
                           z3="8.60531"
                           zFract="0.38727768"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14766"
                           xFract="0.25446209"
                           y3="2.10619"
                           yFract="0.24954858"
                           z3="6.40989"
                           zFract="0.2884739"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2087"
                           xFract="0.49866114"
                           y3="6.5790"
                           yFract="0.77950237"
                           z3="8.55387"
                           zFract="0.38496265"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.08255"
                           xFract="0.00978081"
                           y3="1.92479"
                           yFract="0.22805569"
                           z3="8.5207"
                           zFract="0.38346985"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.94292"
                           xFract="0.23020379"
                           y3="4.38707"
                           yFract="0.51979502"
                           z3="8.59814"
                           zFract="0.386955"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31621"
                           xFract="0.74836611"
                           y3="-0.00331"
                           yFract="-0.00039218"
                           z3="4.25778"
                           zFract="0.19161926"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.12298"
                           xFract="0.25153791"
                           y3="4.21203"
                           yFract="0.49905569"
                           z3="4.2604"
                           zFract="0.19173717"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01717"
                           xFract="-0.00203436"
                           y3="6.3236"
                           yFract="0.74924171"
                           z3="4.24145"
                           zFract="0.19088434"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03229"
                           xFract="0.00382583"
                           y3="-0.0553"
                           yFract="-0.00655213"
                           z3="6.40716"
                           zFract="0.28835104"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01072"
                           xFract="-0.00127014"
                           y3="2.08946"
                           yFract="0.24756635"
                           z3="6.3290"
                           zFract="0.28483348"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14615"
                           xFract="0.25428318"
                           y3="0.00174"
                           yFract="0.00020616"
                           z3="6.15552"
                           zFract="0.2770261"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.09147"
                           xFract="-0.01083768"
                           y3="0.01669"
                           yFract="0.00197749"
                           z3="4.25122"
                           zFract="0.19132403"/>
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                           id="a48"
                           x3="-0.25103"
                           xFract="-0.02974289"
                           y3="-0.06363"
                           yFract="-0.0075391"
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                           zFract="0.38484833"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24802844"
                           y3="2.15807"
                           yFract="0.2556955"
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                           zFract="0.19058236"/>
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                           xFract="0.24591825"
                           y3="1.97594"
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                           zFract="0.38788164"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.2564064"
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                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.220">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.54502607"
                           y3="4.39238"
                           yFract="0.52042417"
                           z3="9.35238"
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                           y3="4.22015"
                           yFract="0.50001777"
                           z3="4.2145"
                           zFract="0.18967147"/>
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                           xFract="0.00068483"
                           y3="2.10656"
                           yFract="0.24959242"
                           z3="4.25534"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           xFract="0.50102251"
                           y3="6.32442"
                           yFract="0.74933886"
                           z3="4.1977"
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                           xFract="0.74265995"
                           y3="0.09543"
                           yFract="0.01130687"
                           z3="8.45566"
                           zFract="0.38054275"/>
                     <atom elementType="Ni"
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                           x3="6.30919"
                           xFract="0.74753436"
                           y3="6.32339"
                           yFract="0.74921682"
                           z3="6.46838"
                           zFract="0.29110621"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20774"
                           xFract="0.49854739"
                           y3="0.05137"
                           yFract="0.00608649"
                           z3="6.34799"
                           zFract="0.28568812"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="7.15338"
                           xFract="0.84755687"
                           y3="3.93418"
                           yFract="0.46613507"
                           z3="8.36067"
                           zFract="0.37626778"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11975"
                           xFract="0.25115521"
                           y3="6.38601"
                           yFract="0.75663626"
                           z3="6.38896"
                           zFract="0.28753195"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19551"
                           xFract="0.49709834"
                           y3="2.12149"
                           yFract="0.25136137"
                           z3="4.20495"
                           zFract="0.18924167"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31274"
                           xFract="0.74795498"
                           y3="2.12768"
                           yFract="0.25209479"
                           z3="6.34189"
                           zFract="0.28541359"/>
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                           x3="4.24523"
                           xFract="0.50298934"
                           y3="4.23768"
                           yFract="0.50209479"
                           z3="6.4196"
                           zFract="0.28891089"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00465403"
                           y3="4.22271"
                           yFract="0.50032109"
                           z3="6.29709"
                           zFract="0.28339739"/>
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                           x3="-0.10986"
                           xFract="-0.01301659"
                           y3="6.47192"
                           yFract="0.76681517"
                           z3="8.90386"
                           zFract="0.40071377"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1051"
                           xFract="0.24941943"
                           y3="0.01658"
                           yFract="0.00196445"
                           z3="8.65178"
                           zFract="0.38936904"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10097"
                           xFract="0.24893009"
                           y3="0.00912"
                           yFract="0.00108057"
                           z3="4.18233"
                           zFract="0.18822367"/>
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                           id="a28"
                           x3="4.18309"
                           xFract="0.49562678"
                           y3="2.09547"
                           yFract="0.24827844"
                           z3="8.60651"
                           zFract="0.38733168"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1483"
                           xFract="0.25453791"
                           y3="2.1065"
                           yFract="0.24958531"
                           z3="6.40907"
                           zFract="0.28843699"/>
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                           x3="4.20904"
                           xFract="0.49870142"
                           y3="6.57937"
                           yFract="0.77954621"
                           z3="8.55398"
                           zFract="0.3849676"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0100782"
                           y3="1.92501"
                           yFract="0.22808175"
                           z3="8.51968"
                           zFract="0.38342394"/>
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                           xFract="0.23028318"
                           y3="4.39086"
                           yFract="0.52024408"
                           z3="8.59826"
                           zFract="0.3869604"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74837085"
                           y3="-0.00334"
                           yFract="-0.00039573"
                           z3="4.25783"
                           zFract="0.19162151"/>
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                           xFract="0.25146209"
                           y3="4.21155"
                           yFract="0.49899882"
                           z3="4.26024"
                           zFract="0.19172997"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.74917891"
                           z3="4.24139"
                           zFract="0.19088164"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00378081"
                           y3="-0.05502"
                           yFract="-0.00651896"
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                           zFract="0.28833528"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a23 a68" order="S"/>
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                     <bond atomRefs2="a26 a56" order="S"/>
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                     <bond atomRefs2="a34 a47" order="S"/>
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                     <bond atomRefs2="a35 a57" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.61188"
                           xFract="0.54643128"
                           y3="4.39699"
                           yFract="0.52097038"
                           z3="9.34585"
                           zFract="0.42060531"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33787"
                           xFract="0.75093246"
                           y3="4.22074"
                           yFract="0.50008768"
                           z3="4.21256"
                           zFract="0.18958416"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00527"
                           xFract="0.00062441"
                           y3="2.1049"
                           yFract="0.24939573"
                           z3="4.25427"
                           zFract="0.1914613"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23001"
                           xFract="0.50118602"
                           y3="6.32416"
                           yFract="0.74930806"
                           z3="4.19622"
                           zFract="0.18884878"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26671"
                           xFract="0.74250118"
                           y3="0.10044"
                           yFract="0.01190047"
                           z3="8.45501"
                           zFract="0.3805135"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30842"
                           xFract="0.74744313"
                           y3="6.32232"
                           yFract="0.74909005"
                           z3="6.46891"
                           zFract="0.29113006"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2076"
                           xFract="0.49853081"
                           y3="0.05301"
                           yFract="0.00628081"
                           z3="6.34679"
                           zFract="0.28563411"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15435"
                           xFract="0.8476718"
                           y3="3.92576"
                           yFract="0.46513744"
                           z3="8.37213"
                           zFract="0.37678353"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11896"
                           xFract="0.25106161"
                           y3="6.38636"
                           yFract="0.75667773"
                           z3="6.38627"
                           zFract="0.28741089"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19523"
                           xFract="0.49706517"
                           y3="2.1208"
                           yFract="0.25127962"
                           z3="4.20174"
                           zFract="0.18909721"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3100"
                           xFract="0.74763033"
                           y3="2.12995"
                           yFract="0.25236374"
                           z3="6.34061"
                           zFract="0.28535599"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24487"
                           xFract="0.50294668"
                           y3="4.23733"
                           yFract="0.50205332"
                           z3="6.41769"
                           zFract="0.28882493"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0340"
                           xFract="0.00402844"
                           y3="4.22346"
                           yFract="0.50040995"
                           z3="6.30105"
                           zFract="0.28357561"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11703"
                           xFract="-0.01386611"
                           y3="6.47507"
                           yFract="0.76718839"
                           z3="8.9070"
                           zFract="0.40085509"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10512"
                           xFract="0.2494218"
                           y3="0.01225"
                           yFract="0.00145142"
                           z3="8.64805"
                           zFract="0.38920117"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10054"
                           xFract="0.24887915"
                           y3="0.00837"
                           yFract="0.00099171"
                           z3="4.18015"
                           zFract="0.18812556"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18371"
                           xFract="0.49570024"
                           y3="2.09716"
                           yFract="0.24847867"
                           z3="8.61115"
                           zFract="0.3875405"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15081"
                           xFract="0.25483531"
                           y3="2.10768"
                           yFract="0.24972512"
                           z3="6.40592"
                           zFract="0.28829523"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21032"
                           xFract="0.49885308"
                           y3="6.58079"
                           yFract="0.77971445"
                           z3="8.55441"
                           zFract="0.38498695"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0948"
                           xFract="0.01123223"
                           y3="1.92588"
                           yFract="0.22818483"
                           z3="8.51573"
                           zFract="0.38324617"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.94618"
                           xFract="0.23059005"
                           y3="4.40554"
                           yFract="0.52198341"
                           z3="8.59873"
                           zFract="0.38698155"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31642"
                           xFract="0.748391"
                           y3="-0.00344"
                           yFract="-0.00040758"
                           z3="4.25805"
                           zFract="0.19163141"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11986"
                           xFract="0.25116825"
                           y3="4.20969"
                           yFract="0.49877844"
                           z3="4.2596"
                           zFract="0.19170117"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01604"
                           xFract="-0.00190047"
                           y3="6.32101"
                           yFract="0.74893483"
                           z3="4.24117"
                           zFract="0.19087174"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03043"
                           xFract="0.00360545"
                           y3="-0.05397"
                           yFract="-0.00639455"
                           z3="6.40545"
                           zFract="0.28827408"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01244"
                           xFract="-0.00147393"
                           y3="2.08555"
                           yFract="0.24710308"
                           z3="6.32904"
                           zFract="0.28483528"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14713"
                           xFract="0.25439929"
                           y3="0.0030"
                           yFract="0.00035545"
                           z3="6.15237"
                           zFract="0.27688434"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.01083294"
                           y3="0.01507"
                           yFract="0.00178555"
                           z3="4.2487"
                           zFract="0.19121062"/>
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                           xFract="-0.03040047"
                           y3="-0.05776"
                           yFract="-0.0068436"
                           z3="8.55537"
                           zFract="0.38503015"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24794194"
                           y3="2.15595"
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                           z3="4.23367"
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                           xFract="0.24768128"
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                           yFract="0.23313033"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50302725"
                           y3="2.16391"
                           yFract="0.25638744"
                           z3="6.23354"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74334242"
                           y3="0.01195"
                           yFract="0.00141588"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50812559"
                           y3="0.00899"
                           yFract="0.00106517"
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                           xFract="0.51490403"
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                           yFract="0.02078791"
                           z3="8.41127"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.7513128"
                           y3="2.1681"
                           yFract="0.25688389"
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                     <atom elementType="O"
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                           x3="6.2642"
                           xFract="0.74220379"
                           y3="2.11129"
                           yFract="0.25015284"
                           z3="8.49351"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.61459"
                           xFract="0.54675237"
                           y3="4.39804"
                           yFract="0.52109479"
                           z3="9.34436"
                           zFract="0.42053825"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33778"
                           xFract="0.7509218"
                           y3="4.22087"
                           yFract="0.50010308"
                           z3="4.21211"
                           zFract="0.18956391"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00515"
                           xFract="0.00061019"
                           y3="2.10452"
                           yFract="0.24935071"
                           z3="4.25402"
                           zFract="0.19145005"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23033"
                           xFract="0.50122393"
                           y3="6.3241"
                           yFract="0.74930095"
                           z3="4.19588"
                           zFract="0.18883348"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2664"
                           xFract="0.74246445"
                           y3="0.10158"
                           yFract="0.01203555"
                           z3="8.45486"
                           zFract="0.38050675"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30824"
                           xFract="0.7474218"
                           y3="6.32207"
                           yFract="0.74906043"
                           z3="6.46904"
                           zFract="0.29113591"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20757"
                           xFract="0.49852725"
                           y3="0.05339"
                           yFract="0.00632583"
                           z3="6.34651"
                           zFract="0.28562151"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15457"
                           xFract="0.84769787"
                           y3="3.92384"
                           yFract="0.46490995"
                           z3="8.37475"
                           zFract="0.37690144"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11877"
                           xFract="0.2510391"
                           y3="6.38644"
                           yFract="0.7566872"
                           z3="6.38565"
                           zFract="0.28738299"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19517"
                           xFract="0.49705806"
                           y3="2.12064"
                           yFract="0.25126066"
                           z3="4.20101"
                           zFract="0.18906436"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30937"
                           xFract="0.74755569"
                           y3="2.13046"
                           yFract="0.25242417"
                           z3="6.34032"
                           zFract="0.28534293"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24479"
                           xFract="0.5029372"
                           y3="4.23725"
                           yFract="0.50204384"
                           z3="6.41725"
                           zFract="0.28880513"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0328"
                           xFract="0.00388626"
                           y3="4.22364"
                           yFract="0.50043128"
                           z3="6.30195"
                           zFract="0.28361611"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11867"
                           xFract="-0.01406043"
                           y3="6.47579"
                           yFract="0.7672737"
                           z3="8.90772"
                           zFract="0.40088749"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10512"
                           xFract="0.2494218"
                           y3="0.01127"
                           yFract="0.00133531"
                           z3="8.64719"
                           zFract="0.38916247"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10044"
                           xFract="0.2488673"
                           y3="0.0082"
                           yFract="0.00097156"
                           z3="4.17965"
                           zFract="0.18810306"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18385"
                           xFract="0.49571682"
                           y3="2.09754"
                           yFract="0.2485237"
                           z3="8.61221"
                           zFract="0.38758821"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15139"
                           xFract="0.25490403"
                           y3="2.10794"
                           yFract="0.24975592"
                           z3="6.40521"
                           zFract="0.28826328"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21061"
                           xFract="0.49888744"
                           y3="6.58112"
                           yFract="0.77975355"
                           z3="8.55451"
                           zFract="0.38499145"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.09702"
                           xFract="0.01149526"
                           y3="1.92607"
                           yFract="0.22820735"
                           z3="8.51482"
                           zFract="0.38320522"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.94677"
                           xFract="0.23065995"
                           y3="4.40889"
                           yFract="0.52238033"
                           z3="8.59884"
                           zFract="0.3869865"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31646"
                           xFract="0.74839573"
                           y3="-0.00347"
                           yFract="-0.00041114"
                           z3="4.2581"
                           zFract="0.19163366"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11929"
                           xFract="0.25110071"
                           y3="4.20927"
                           yFract="0.49872867"
                           z3="4.25946"
                           zFract="0.19169487"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01584"
                           xFract="-0.00187678"
                           y3="6.32054"
                           yFract="0.74887915"
                           z3="4.24112"
                           zFract="0.19086949"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
                           x3="0.03009"
                           xFract="0.00356517"
                           y3="-0.05373"
                           yFract="-0.00636611"
                           z3="6.40514"
                           zFract="0.28826013"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00151066"
                           y3="2.08484"
                           yFract="0.24701896"
                           z3="6.32905"
                           zFract="0.28483573"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.25442062"
                           y3="0.00323"
                           yFract="0.0003827"
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                           zFract="0.27685824"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.225">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.5465628"
                           y3="4.39741"
                           yFract="0.52102014"
                           z3="9.34524"
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                           xFract="0.75092773"
                           y3="4.22079"
                           yFract="0.5000936"
                           z3="4.21238"
                           zFract="0.18957606"/>
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                           xFract="0.00061848"
                           y3="2.10474"
                           yFract="0.24937678"
                           z3="4.25417"
                           zFract="0.1914568"/>
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                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23014"
                           xFract="0.50120142"
                           y3="6.32414"
                           yFract="0.74930569"
                           z3="4.19608"
                           zFract="0.18884248"/>
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                           xFract="0.74248578"
                           y3="0.10091"
                           yFract="0.01195616"
                           z3="8.45495"
                           zFract="0.3805108"/>
                     <atom elementType="Ni"
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                           x3="6.30835"
                           xFract="0.74743483"
                           y3="6.32222"
                           yFract="0.7490782"
                           z3="6.46896"
                           zFract="0.29113231"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a9"
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                           xFract="0.49852962"
                           y3="0.05317"
                           yFract="0.00629976"
                           z3="6.34668"
                           zFract="0.28562916"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15444"
                           xFract="0.84768246"
                           y3="3.92498"
                           yFract="0.46504502"
                           z3="8.37319"
                           zFract="0.37683123"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11888"
                           xFract="0.25105213"
                           y3="6.38639"
                           yFract="0.75668128"
                           z3="6.38602"
                           zFract="0.28739964"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19521"
                           xFract="0.4970628"
                           y3="2.12073"
                           yFract="0.25127133"
                           z3="4.20144"
                           zFract="0.18908371"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30975"
                           xFract="0.74760071"
                           y3="2.13016"
                           yFract="0.25238863"
                           z3="6.34049"
                           zFract="0.28535059"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24484"
                           xFract="0.50294313"
                           y3="4.2373"
                           yFract="0.50204976"
                           z3="6.41751"
                           zFract="0.28881683"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03351"
                           xFract="0.00397038"
                           y3="4.22353"
                           yFract="0.50041825"
                           z3="6.30141"
                           zFract="0.28359181"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1177"
                           xFract="-0.0139455"
                           y3="6.47537"
                           yFract="0.76722393"
                           z3="8.90729"
                           zFract="0.40086814"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
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                           xFract="0.2494218"
                           y3="0.01185"
                           yFract="0.00140403"
                           z3="8.6477"
                           zFract="0.38918542"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1005"
                           xFract="0.24887441"
                           y3="0.0083"
                           yFract="0.00098341"
                           z3="4.17995"
                           zFract="0.18811656"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18377"
                           xFract="0.49570735"
                           y3="2.09731"
                           yFract="0.24849645"
                           z3="8.61158"
                           zFract="0.38755986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15105"
                           xFract="0.25486374"
                           y3="2.10779"
                           yFract="0.24973815"
                           z3="6.40563"
                           zFract="0.28828218"/>
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                           id="a30"
                           x3="4.21044"
                           xFract="0.4988673"
                           y3="6.58092"
                           yFract="0.77972986"
                           z3="8.55445"
                           zFract="0.38498875"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0957"
                           xFract="0.01133886"
                           y3="1.92596"
                           yFract="0.22819431"
                           z3="8.51536"
                           zFract="0.38322952"/>
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                           id="a33"
                           x3="1.94642"
                           xFract="0.23061848"
                           y3="4.4069"
                           yFract="0.52214455"
                           z3="8.59878"
                           zFract="0.3869838"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a35"
                           x3="6.31644"
                           xFract="0.74839336"
                           y3="-0.00345"
                           yFract="-0.00040877"
                           z3="4.25807"
                           zFract="0.19163231"/>
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                           x3="2.11963"
                           xFract="0.251141"
                           y3="4.20952"
                           yFract="0.49875829"
                           z3="4.25954"
                           zFract="0.19169847"/>
                     <atom elementType="Zn"
                           id="a37"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.001891"
                           y3="6.32082"
                           yFract="0.74891232"
                           z3="4.24115"
                           zFract="0.19087084"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00358886"
                           y3="-0.05387"
                           yFract="-0.0063827"
                           z3="6.40532"
                           zFract="0.28826823"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00148815"
                           y3="2.08526"
                           yFract="0.24706872"
                           z3="6.32905"
                           zFract="0.28483573"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25440758"
                           y3="0.00309"
                           yFract="0.00036611"
                           z3="6.15213"
                           zFract="0.27687354"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01083294"
                           y3="0.01495"
                           yFract="0.00177133"
                           z3="4.24852"
                           zFract="0.19120252"/>
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                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.61273"
                           xFract="0.54653199"
                           y3="4.39743"
                           yFract="0.52102251"
                           z3="9.3453"
                           zFract="0.42058056"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3380"
                           xFract="0.75094787"
                           y3="4.22071"
                           yFract="0.50008412"
                           z3="4.21247"
                           zFract="0.18958011"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0053"
                           xFract="0.00062796"
                           y3="2.10495"
                           yFract="0.24940166"
                           z3="4.25416"
                           zFract="0.19145635"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23003"
                           xFract="0.50118839"
                           y3="6.32414"
                           yFract="0.74930569"
                           z3="4.19589"
                           zFract="0.18883393"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26673"
                           xFract="0.74250355"
                           y3="0.10094"
                           yFract="0.01195972"
                           z3="8.45503"
                           zFract="0.3805144"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30856"
                           xFract="0.74745972"
                           y3="6.32247"
                           yFract="0.74910782"
                           z3="6.46861"
                           zFract="0.29111656"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2075"
                           xFract="0.49851896"
                           y3="0.0531"
                           yFract="0.00629147"
                           z3="6.34639"
                           zFract="0.28561611"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15435"
                           xFract="0.8476718"
                           y3="3.92422"
                           yFract="0.46495498"
                           z3="8.37323"
                           zFract="0.37683303"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11896"
                           xFract="0.25106161"
                           y3="6.38651"
                           yFract="0.7566955"
                           z3="6.38576"
                           zFract="0.28738794"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19528"
                           xFract="0.49707109"
                           y3="2.12078"
                           yFract="0.25127725"
                           z3="4.20135"
                           zFract="0.18907966"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30975"
                           xFract="0.74760071"
                           y3="2.12988"
                           yFract="0.25235545"
                           z3="6.3406"
                           zFract="0.28535554"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24483"
                           xFract="0.50294194"
                           y3="4.23721"
                           yFract="0.5020391"
                           z3="6.41765"
                           zFract="0.28882313"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03352"
                           xFract="0.00397156"
                           y3="4.22363"
                           yFract="0.50043009"
                           z3="6.30184"
                           zFract="0.28361116"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.11791"
                           xFract="-0.01397038"
                           y3="6.47565"
                           yFract="0.76725711"
                           z3="8.90734"
                           zFract="0.40087039"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10542"
                           xFract="0.24945735"
                           y3="0.01163"
                           yFract="0.00137796"
                           z3="8.64773"
                           zFract="0.38918677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10053"
                           xFract="0.24887796"
                           y3="0.00812"
                           yFract="0.00096209"
                           z3="4.1799"
                           zFract="0.18811431"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18328"
                           xFract="0.49564929"
                           y3="2.09715"
                           yFract="0.24847749"
                           z3="8.61164"
                           zFract="0.38756256"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15116"
                           xFract="0.25487678"
                           y3="2.10788"
                           yFract="0.24974882"
                           z3="6.40568"
                           zFract="0.28828443"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21066"
                           xFract="0.49889336"
                           y3="6.58063"
                           yFract="0.7796955"
                           z3="8.55423"
                           zFract="0.38497885"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.09628"
                           xFract="0.01140758"
                           y3="1.92638"
                           yFract="0.22824408"
                           z3="8.51506"
                           zFract="0.38321602"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.94641"
                           xFract="0.2306173"
                           y3="4.40733"
                           yFract="0.5221955"
                           z3="8.59881"
                           zFract="0.38698515"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3164"
                           xFract="0.74838863"
                           y3="-0.00359"
                           yFract="-0.00042536"
                           z3="4.25821"
                           zFract="0.19163861"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11974"
                           xFract="0.25115403"
                           y3="4.20967"
                           yFract="0.49877607"
                           z3="4.25944"
                           zFract="0.19169397"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01618"
                           xFract="-0.00191706"
                           y3="6.32091"
                           yFract="0.74892299"
                           z3="4.24135"
                           zFract="0.19087984"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0302"
                           xFract="0.0035782"
                           y3="-0.05384"
                           yFract="-0.00637915"
                           z3="6.40542"
                           zFract="0.28827273"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01264"
                           xFract="-0.00149763"
                           y3="2.0857"
                           yFract="0.24712085"
                           z3="6.32968"
                           zFract="0.28486409"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14721"
                           xFract="0.25440877"
                           y3="0.00287"
                           yFract="0.00034005"
                           z3="6.15229"
                           zFract="0.27688074"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.09154"
                           xFract="-0.01084597"
                           y3="0.01507"
                           yFract="0.00178555"
                           z3="4.24866"
                           zFract="0.19120882"/>
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                           id="a48"
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                           xFract="-0.03044194"
                           y3="-0.05686"
                           yFract="-0.00673697"
                           z3="8.55554"
                           zFract="0.3850378"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24791114"
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                           yFract="0.25543957"
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                           zFract="0.19052475"/>
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                           xFract="0.24781517"
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                           yFract="0.23305806"
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                           yFract="0.2500"
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                           yFract="0.25639929"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75132346"
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                           yFract="0.25688507"
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                           yFract="0.25013863"
                           z3="8.49329"
                           zFract="0.38223627"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.0000154"
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                           yFract="0.74881754"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.15324"
                           xFract="0.25512322"
                           y3="4.2947"
                           yFract="0.50885071"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00263744"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.228">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.3981"
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                           z3="9.34459"
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                           yFract="0.5000628"
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                           xFract="0.5000"
                           y3="4.2200"
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                           yFract="0.74930095"
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                           y3="6.32307"
                           yFract="0.74917891"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="3.92077"
                           yFract="0.46454621"
                           z3="8.37492"
                           zFract="0.37690909"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25107701"
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                           yFract="0.75674171"
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                           y3="4.2200"
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                           xFract="0.2500"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="2.1100"
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                           zFract="0.09495005"/>
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                           y3="2.12935"
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                           y3="4.23689"
                           yFract="0.50200118"
                           z3="6.41784"
                           zFract="0.28883168"/>
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                           y3="2.1100"
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                           z3="8.6473"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0075"
                           yFract="0.00088863"
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                           xFract="0.49548697"
                           y3="2.0969"
                           yFract="0.24844787"
                           z3="8.61245"
                           zFract="0.38759901"/>
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                           xFract="0.25495616"
                           y3="2.10832"
                           yFract="0.24980095"
                           z3="6.40541"
                           zFract="0.28827228"/>
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                           xFract="0.49899171"
                           y3="6.57996"
                           yFract="0.77961611"
                           z3="8.55363"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.01177133"
                           y3="1.92776"
                           yFract="0.22840758"
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                           zFract="0.38315122"/>
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                           y3="4.41062"
                           yFract="0.52258531"
                           z3="8.59896"
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                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.61876"
                           xFract="0.54724645"
                           y3="4.40215"
                           yFract="0.52158175"
                           z3="9.34033"
                           zFract="0.42035689"/>
                     <atom elementType="Ni"
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                           x3="6.34112"
                           xFract="0.75131754"
                           y3="4.21948"
                           yFract="0.49993839"
                           z3="4.21255"
                           zFract="0.18958371"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00631"
                           xFract="0.00074763"
                           y3="2.10773"
                           yFract="0.24973104"
                           z3="4.2530"
                           zFract="0.19140414"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22904"
                           xFract="0.50107109"
                           y3="6.32386"
                           yFract="0.74927251"
                           z3="4.1904"
                           zFract="0.18858686"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2686"
                           xFract="0.74272512"
                           y3="0.10649"
                           yFract="0.0126173"
                           z3="8.45603"
                           zFract="0.38055941"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31223"
                           xFract="0.74789455"
                           y3="6.32671"
                           yFract="0.74961019"
                           z3="6.46172"
                           zFract="0.29080648"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20543"
                           xFract="0.4982737"
                           y3="0.05337"
                           yFract="0.00632346"
                           z3="6.33925"
                           zFract="0.28529478"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15326"
                           xFract="0.84754265"
                           y3="3.90013"
                           yFract="0.46210071"
                           z3="8.38505"
                           zFract="0.37736499"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11987"
                           xFract="0.25116943"
                           y3="6.38928"
                           yFract="0.7570237"
                           z3="6.37785"
                           zFract="0.28703195"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19644"
                           xFract="0.49720853"
                           y3="2.12103"
                           yFract="0.25130687"
                           z3="4.19643"
                           zFract="0.18885824"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30729"
                           xFract="0.74730924"
                           y3="2.12616"
                           yFract="0.25191469"
                           z3="6.34151"
                           zFract="0.28539649"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24427"
                           xFract="0.50287559"
                           y3="4.23495"
                           yFract="0.50177133"
                           z3="6.41892"
                           zFract="0.28888029"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0287"
                           xFract="0.00340047"
                           y3="4.22643"
                           yFract="0.50076185"
                           z3="6.31455"
                           zFract="0.28418317"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1293"
                           xFract="-0.01531991"
                           y3="6.4847"
                           yFract="0.76832938"
                           z3="8.91136"
                           zFract="0.40105131"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11183"
                           xFract="0.25021682"
                           y3="0.00286"
                           yFract="0.00033886"
                           z3="8.64473"
                           zFract="0.38905176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10073"
                           xFract="0.24890166"
                           y3="0.00376"
                           yFract="0.0004455"
                           z3="4.17681"
                           zFract="0.18797525"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17368"
                           xFract="0.49451185"
                           y3="2.0954"
                           yFract="0.24827014"
                           z3="8.61735"
                           zFract="0.38781953"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15588"
                           xFract="0.25543602"
                           y3="2.11098"
                           yFract="0.25011611"
                           z3="6.40374"
                           zFract="0.28819712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21649"
                           xFract="0.49958412"
                           y3="6.5759"
                           yFract="0.77913507"
                           z3="8.55002"
                           zFract="0.38478938"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.11776"
                           xFract="0.01395261"
                           y3="1.93608"
                           yFract="0.22939336"
                           z3="8.50499"
                           zFract="0.38276283"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.94884"
                           xFract="0.23090521"
                           y3="4.43036"
                           yFract="0.52492417"
                           z3="8.59988"
                           zFract="0.3870333"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31579"
                           xFract="0.74831635"
                           y3="-0.00645"
                           yFract="-0.00076422"
                           z3="4.26131"
                           zFract="0.19177813"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11975"
                           xFract="0.25115521"
                           y3="4.21097"
                           yFract="0.49893009"
                           z3="4.25662"
                           zFract="0.19156706"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01985"
                           xFract="-0.0023519"
                           y3="6.32084"
                           yFract="0.74891469"
                           z3="4.24528"
                           zFract="0.19105671"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02683"
                           xFract="0.00317891"
                           y3="-0.05217"
                           yFract="-0.00618128"
                           z3="6.40621"
                           zFract="0.28830828"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01562"
                           xFract="-0.00185071"
                           y3="2.09198"
                           yFract="0.24786493"
                           z3="6.3431"
                           zFract="0.28546805"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.14815"
                           xFract="0.25452014"
                           y3="-0.00089"
                           yFract="-0.00010545"
                           z3="6.15312"
                           zFract="0.27691809"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01111019"
                           y3="0.01629"
                           yFract="0.00193009"
                           z3="4.2498"
                           zFract="0.19126013"/>
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                           xFract="-0.03079976"
                           y3="-0.04264"
                           yFract="-0.00505213"
                           z3="8.55573"
                           zFract="0.38504635"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2473282"
                           y3="2.15681"
                           yFract="0.25554621"
                           z3="4.22982"
                           zFract="0.19036094"/>
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                           x3="2.1034"
                           xFract="0.24921801"
                           y3="1.9608"
                           yFract="0.23232227"
                           z3="8.60736"
                           zFract="0.38736994"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.50298697"
                           y3="2.16636"
                           yFract="0.25667773"
                           z3="6.23034"
                           zFract="0.28039334"/>
                     <atom elementType="O"
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                           x3="6.3300"
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                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.61535"
                           xFract="0.54684242"
                           y3="4.40157"
                           yFract="0.52151303"
                           z3="9.33407"
                           zFract="0.42007516"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34135"
                           xFract="0.75134479"
                           y3="4.2190"
                           yFract="0.49988152"
                           z3="4.21329"
                           zFract="0.18961701"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0067"
                           xFract="0.00079384"
                           y3="2.1091"
                           yFract="0.24989336"
                           z3="4.2539"
                           zFract="0.19144464"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22853"
                           xFract="0.50101066"
                           y3="6.32338"
                           yFract="0.74921564"
                           z3="4.1903"
                           zFract="0.18858236"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26655"
                           xFract="0.74248223"
                           y3="0.10976"
                           yFract="0.01300474"
                           z3="8.45658"
                           zFract="0.38058416"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31303"
                           xFract="0.74798934"
                           y3="6.32841"
                           yFract="0.74981161"
                           z3="6.46016"
                           zFract="0.29073627"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20493"
                           xFract="0.49821445"
                           y3="0.0531"
                           yFract="0.00629147"
                           z3="6.33778"
                           zFract="0.28522862"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15221"
                           xFract="0.84741825"
                           y3="3.88993"
                           yFract="0.46089218"
                           z3="8.39036"
                           zFract="0.37760396"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12059"
                           xFract="0.25125474"
                           y3="6.38974"
                           yFract="0.7570782"
                           z3="6.37529"
                           zFract="0.28691674"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19668"
                           xFract="0.49723697"
                           y3="2.12156"
                           yFract="0.25136967"
                           z3="4.19545"
                           zFract="0.18881413"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3067"
                           xFract="0.74723934"
                           y3="2.12499"
                           yFract="0.25177607"
                           z3="6.34191"
                           zFract="0.28541449"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2442"
                           xFract="0.5028673"
                           y3="4.23463"
                           yFract="0.50173341"
                           z3="6.41955"
                           zFract="0.28890864"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02801"
                           xFract="0.00331872"
                           y3="4.22749"
                           yFract="0.50088744"
                           z3="6.3200"
                           zFract="0.28442844"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13351"
                           xFract="-0.01581872"
                           y3="6.48682"
                           yFract="0.76858057"
                           z3="8.91311"
                           zFract="0.40113006"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11453"
                           xFract="0.25053673"
                           y3="0.00074"
                           yFract="0.00008768"
                           z3="8.64401"
                           zFract="0.38901935"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10068"
                           xFract="0.24889573"
                           y3="0.00262"
                           yFract="0.00031043"
                           z3="4.17684"
                           zFract="0.1879766"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17013"
                           xFract="0.49409123"
                           y3="2.09487"
                           yFract="0.24820735"
                           z3="8.61884"
                           zFract="0.38788659"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15729"
                           xFract="0.25560308"
                           y3="2.11191"
                           yFract="0.2502263"
                           z3="6.40289"
                           zFract="0.28815887"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.21888"
                           xFract="0.4998673"
                           y3="6.57439"
                           yFract="0.77895616"
                           z3="8.54753"
                           zFract="0.38467732"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.12656"
                           xFract="0.01499526"
                           y3="1.9397"
                           yFract="0.22982227"
                           z3="8.50162"
                           zFract="0.38261116"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.94914"
                           xFract="0.23094076"
                           y3="4.43938"
                           yFract="0.52599289"
                           z3="8.60059"
                           zFract="0.38706526"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31603"
                           xFract="0.74834479"
                           y3="-0.00723"
                           yFract="-0.00085664"
                           z3="4.26183"
                           zFract="0.19180153"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1195"
                           xFract="0.25112559"
                           y3="4.21167"
                           yFract="0.49901303"
                           z3="4.25586"
                           zFract="0.19153285"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02143"
                           xFract="-0.0025391"
                           y3="6.32083"
                           yFract="0.74891351"
                           z3="4.24595"
                           zFract="0.19108686"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02629"
                           xFract="0.00311493"
                           y3="-0.05175"
                           yFract="-0.00613152"
                           z3="6.40694"
                           zFract="0.28834113"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01638"
                           xFract="-0.00194076"
                           y3="2.09541"
                           yFract="0.24827133"
                           z3="6.34728"
                           zFract="0.28565617"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.14763"
                           xFract="0.25445853"
                           y3="-0.00193"
                           yFract="-0.00022867"
                           z3="6.15288"
                           zFract="0.27690729"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.09472"
                           xFract="-0.01122275"
                           y3="0.01698"
                           yFract="0.00201185"
                           z3="4.25142"
                           zFract="0.19133303"/>
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                           x3="-0.25932"
                           xFract="-0.03072512"
                           y3="-0.03756"
                           yFract="-0.00445024"
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                           zFract="0.38501845"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2471718"
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                           yFract="0.25554384"
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                           xFract="0.24983768"
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                           yFract="0.23194905"
                           z3="8.60567"
                           zFract="0.38729388"/>
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                           xFract="0.5000"
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                           yFract="0.25678436"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.233">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.54691114"
                           y3="4.40167"
                           yFract="0.52152488"
                           z3="9.33513"
                           zFract="0.42012286"/>
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                           y3="4.21908"
                           yFract="0.499891"
                           z3="4.21317"
                           zFract="0.18961161"/>
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                           xFract="0.00078555"
                           y3="2.10887"
                           yFract="0.24986611"
                           z3="4.25375"
                           zFract="0.19143789"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="4.22862"
                           xFract="0.50102133"
                           y3="6.32346"
                           yFract="0.74922512"
                           z3="4.19032"
                           zFract="0.18858326"/>
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                           xFract="0.7425237"
                           y3="0.1092"
                           yFract="0.01293839"
                           z3="8.45649"
                           zFract="0.38058011"/>
                     <atom elementType="Ni"
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                           x3="6.3129"
                           xFract="0.74797393"
                           y3="6.32812"
                           yFract="0.74977725"
                           z3="6.46042"
                           zFract="0.29074797"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20501"
                           xFract="0.49822393"
                           y3="0.05314"
                           yFract="0.00629621"
                           z3="6.33803"
                           zFract="0.28523987"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15239"
                           xFract="0.84743957"
                           y3="3.89166"
                           yFract="0.46109716"
                           z3="8.38946"
                           zFract="0.37756346"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12047"
                           xFract="0.25124052"
                           y3="6.38966"
                           yFract="0.75706872"
                           z3="6.37572"
                           zFract="0.28693609"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19663"
                           xFract="0.49723104"
                           y3="2.12147"
                           yFract="0.251359"
                           z3="4.19562"
                           zFract="0.18882178"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.3068"
                           xFract="0.74725118"
                           y3="2.12519"
                           yFract="0.25179976"
                           z3="6.34184"
                           zFract="0.28541134"/>
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                           x3="4.24421"
                           xFract="0.50286848"
                           y3="4.23469"
                           yFract="0.50174052"
                           z3="6.41944"
                           zFract="0.28890369"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00333294"
                           y3="4.22731"
                           yFract="0.50086611"
                           z3="6.31907"
                           zFract="0.28438659"/>
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                           x3="-0.1328"
                           xFract="-0.0157346"
                           y3="6.48646"
                           yFract="0.76853791"
                           z3="8.91281"
                           zFract="0.40111656"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11407"
                           xFract="0.25048223"
                           y3="0.0011"
                           yFract="0.00013033"
                           z3="8.64413"
                           zFract="0.38902475"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10069"
                           xFract="0.24889692"
                           y3="0.00281"
                           yFract="0.00033294"
                           z3="4.17683"
                           zFract="0.18797615"/>
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                           id="a28"
                           x3="4.17073"
                           xFract="0.49416232"
                           y3="2.09496"
                           yFract="0.24821801"
                           z3="8.61859"
                           zFract="0.38787534"/>
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                           id="a29"
                           x3="2.15705"
                           xFract="0.25557464"
                           y3="2.11175"
                           yFract="0.25020735"
                           z3="6.40304"
                           zFract="0.28816562"/>
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                           x3="4.21847"
                           xFract="0.49981872"
                           y3="6.57465"
                           yFract="0.77898697"
                           z3="8.54795"
                           zFract="0.38469622"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.12506"
                           xFract="0.01481754"
                           y3="1.93908"
                           yFract="0.22974882"
                           z3="8.5022"
                           zFract="0.38263726"/>
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                           x3="1.94909"
                           xFract="0.23093483"
                           y3="4.43785"
                           yFract="0.52581161"
                           z3="8.60047"
                           zFract="0.38705986"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74834005"
                           y3="-0.00709"
                           yFract="-0.00084005"
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                           zFract="0.19179748"/>
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                           xFract="0.25113033"
                           y3="4.21155"
                           yFract="0.49899882"
                           z3="4.25599"
                           zFract="0.1915387"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           yFract="0.74891351"
                           z3="4.24584"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.61471"
                           xFract="0.54676659"
                           y3="4.40264"
                           yFract="0.52163981"
                           z3="9.33323"
                           zFract="0.42003735"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34014"
                           xFract="0.75120142"
                           y3="4.21839"
                           yFract="0.49980924"
                           z3="4.21515"
                           zFract="0.18970072"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00714"
                           xFract="0.00084597"
                           y3="2.11098"
                           yFract="0.25011611"
                           z3="4.25683"
                           zFract="0.19157651"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22794"
                           xFract="0.50094076"
                           y3="6.32239"
                           yFract="0.74909834"
                           z3="4.19261"
                           zFract="0.18868632"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26145"
                           xFract="0.74187796"
                           y3="0.11505"
                           yFract="0.01363152"
                           z3="8.4573"
                           zFract="0.38061656"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31313"
                           xFract="0.74800118"
                           y3="6.33047"
                           yFract="0.75005569"
                           z3="6.46016"
                           zFract="0.29073627"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2047"
                           xFract="0.4981872"
                           y3="0.05252"
                           yFract="0.00622275"
                           z3="6.3377"
                           zFract="0.28522502"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.14973"
                           xFract="0.84712441"
                           y3="3.87576"
                           yFract="0.45921327"
                           z3="8.39887"
                           zFract="0.37798695"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12198"
                           xFract="0.25141943"
                           y3="6.38956"
                           yFract="0.75705687"
                           z3="6.37293"
                           zFract="0.28681053"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1966"
                           xFract="0.49722749"
                           y3="2.12269"
                           yFract="0.25150355"
                           z3="4.19547"
                           zFract="0.18881503"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30628"
                           xFract="0.74718957"
                           y3="2.1242"
                           yFract="0.25168246"
                           z3="6.34234"
                           zFract="0.28543384"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24444"
                           xFract="0.50289573"
                           y3="4.23495"
                           yFract="0.50177133"
                           z3="6.42058"
                           zFract="0.288955"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02872"
                           xFract="0.00340284"
                           y3="4.22901"
                           yFract="0.50106754"
                           z3="6.32754"
                           zFract="0.28476778"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.13862"
                           xFract="-0.01642417"
                           y3="6.48824"
                           yFract="0.76874882"
                           z3="8.91536"
                           zFract="0.40123132"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11799"
                           xFract="0.25094668"
                           y3="-0.00052"
                           yFract="-0.00006161"
                           z3="8.64368"
                           zFract="0.3890045"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10041"
                           xFract="0.24886374"
                           y3="0.00221"
                           yFract="0.00026185"
                           z3="4.17836"
                           zFract="0.188045"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16662"
                           xFract="0.49367536"
                           y3="2.09497"
                           yFract="0.24821919"
                           z3="8.61972"
                           zFract="0.38792619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15861"
                           xFract="0.25575948"
                           y3="2.11258"
                           yFract="0.25030569"
                           z3="6.40154"
                           zFract="0.28809811"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.22231"
                           xFract="0.5002737"
                           y3="6.57318"
                           yFract="0.7788128"
                           z3="8.54333"
                           zFract="0.3844883"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.13821"
                           xFract="0.01637559"
                           y3="1.94354"
                           yFract="0.23027725"
                           z3="8.49838"
                           zFract="0.38246535"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.94914"
                           xFract="0.23094076"
                           y3="4.45084"
                           yFract="0.52735071"
                           z3="8.60196"
                           zFract="0.38712691"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31683"
                           xFract="0.74843957"
                           y3="-0.00753"
                           yFract="-0.00089218"
                           z3="4.26137"
                           zFract="0.19178083"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11854"
                           xFract="0.25101185"
                           y3="4.21259"
                           yFract="0.49912204"
                           z3="4.25537"
                           zFract="0.1915108"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02348"
                           xFract="-0.00278199"
                           y3="6.32066"
                           yFract="0.74889336"
                           z3="4.24548"
                           zFract="0.19106571"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02676"
                           xFract="0.00317062"
                           y3="-0.05156"
                           yFract="-0.006109"
                           z3="6.40857"
                           zFract="0.28841449"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01661"
                           xFract="-0.00196801"
                           y3="2.10122"
                           yFract="0.24895972"
                           z3="6.35004"
                           zFract="0.28578038"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14564"
                           xFract="0.25422275"
                           y3="-0.00259"
                           yFract="-0.00030687"
                           z3="6.15181"
                           zFract="0.27685914"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01135071"
                           y3="0.01809"
                           yFract="0.00214336"
                           z3="4.25492"
                           zFract="0.19149055"/>
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                           xFract="-0.03041469"
                           y3="-0.03215"
                           yFract="-0.00380924"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25547749"
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                           yFract="0.23139455"
                           z3="8.60449"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.25690047"
                           z3="6.22639"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.01694"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.61323"
                           xFract="0.54659123"
                           y3="4.4050"
                           yFract="0.52191943"
                           z3="9.33144"
                           zFract="0.4199568"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3378"
                           xFract="0.75092417"
                           y3="4.21696"
                           yFract="0.49963981"
                           z3="4.21927"
                           zFract="0.18988614"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00775"
                           xFract="0.00091825"
                           y3="2.1151"
                           yFract="0.25060427"
                           z3="4.26294"
                           zFract="0.19185149"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22694"
                           xFract="0.50082227"
                           y3="6.32048"
                           yFract="0.74887204"
                           z3="4.19604"
                           zFract="0.18884068"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2548"
                           xFract="0.74109005"
                           y3="0.12522"
                           yFract="0.01483649"
                           z3="8.4586"
                           zFract="0.38067507"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31392"
                           xFract="0.74809479"
                           y3="6.33467"
                           yFract="0.75055332"
                           z3="6.46065"
                           zFract="0.29075833"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20414"
                           xFract="0.49812085"
                           y3="0.05183"
                           yFract="0.006141"
                           z3="6.33703"
                           zFract="0.28519487"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.14398"
                           xFract="0.84644313"
                           y3="3.84339"
                           yFract="0.45537796"
                           z3="8.41931"
                           zFract="0.37890684"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12451"
                           xFract="0.25171919"
                           y3="6.38948"
                           yFract="0.75704739"
                           z3="6.36779"
                           zFract="0.28657921"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19638"
                           xFract="0.49720142"
                           y3="2.12485"
                           yFract="0.25175948"
                           z3="4.19531"
                           zFract="0.18880783"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30526"
                           xFract="0.74706872"
                           y3="2.12288"
                           yFract="0.25152607"
                           z3="6.34303"
                           zFract="0.2854649"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2453"
                           xFract="0.50299763"
                           y3="4.23537"
                           yFract="0.50182109"
                           z3="6.42285"
                           zFract="0.28905716"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02996"
                           xFract="0.00354976"
                           y3="4.23299"
                           yFract="0.5015391"
                           z3="6.34445"
                           zFract="0.2855288"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.15045"
                           xFract="-0.01782583"
                           y3="6.49347"
                           yFract="0.76936848"
                           z3="8.91986"
                           zFract="0.40143384"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12545"
                           xFract="0.25183057"
                           y3="-0.00459"
                           yFract="-0.00054384"
                           z3="8.64305"
                           zFract="0.38897615"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09971"
                           xFract="0.24878081"
                           y3="0.0016"
                           yFract="0.00018957"
                           z3="4.18085"
                           zFract="0.18815707"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15949"
                           xFract="0.49283057"
                           y3="2.09535"
                           yFract="0.24826422"
                           z3="8.62135"
                           zFract="0.38799955"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.16181"
                           xFract="0.25613863"
                           y3="2.11394"
                           yFract="0.25046682"
                           z3="6.39829"
                           zFract="0.28795185"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.23086"
                           xFract="0.50128673"
                           y3="6.57021"
                           yFract="0.7784609"
                           z3="8.53416"
                           zFract="0.38407561"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.16427"
                           xFract="0.01946327"
                           y3="1.95118"
                           yFract="0.23118246"
                           z3="8.4917"
                           zFract="0.38216472"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.94876"
                           xFract="0.23089573"
                           y3="4.4765"
                           yFract="0.530391"
                           z3="8.60515"
                           zFract="0.38727048"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31803"
                           xFract="0.74858175"
                           y3="-0.00792"
                           yFract="-0.00093839"
                           z3="4.26022"
                           zFract="0.19172907"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11578"
                           xFract="0.25068483"
                           y3="4.21437"
                           yFract="0.49933294"
                           z3="4.25426"
                           zFract="0.19146085"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02785"
                           xFract="-0.00329976"
                           y3="6.31989"
                           yFract="0.74880213"
                           z3="4.2448"
                           zFract="0.1910351"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02768"
                           xFract="0.00327962"
                           y3="-0.05135"
                           yFract="-0.00608412"
                           z3="6.41274"
                           zFract="0.28860216"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01697"
                           xFract="-0.00201066"
                           y3="2.11422"
                           yFract="0.2505"
                           z3="6.35529"
                           zFract="0.28601665"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14139"
                           xFract="0.25371919"
                           y3="-0.00407"
                           yFract="-0.00048223"
                           z3="6.14978"
                           zFract="0.27676778"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.09789"
                           xFract="-0.01159834"
                           y3="0.02062"
                           yFract="0.00244313"
                           z3="4.26272"
                           zFract="0.19184158"/>
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                           id="a48"
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                           xFract="-0.02991351"
                           y3="-0.01987"
                           yFract="-0.00235427"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.238">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.54669431"
                           y3="4.40722"
                           yFract="0.52218246"
                           z3="9.3341"
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                           y3="4.21598"
                           yFract="0.4995237"
                           z3="4.22213"
                           zFract="0.19001485"/>
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                           xFract="0.00087204"
                           y3="2.11745"
                           yFract="0.2508827"
                           z3="4.26667"
                           zFract="0.19201935"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22699"
                           xFract="0.5008282"
                           y3="6.31972"
                           yFract="0.74878199"
                           z3="4.1960"
                           zFract="0.18883888"/>
                     <atom elementType="Ni"
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                           x3="6.2586"
                           xFract="0.74154028"
                           y3="0.12869"
                           yFract="0.01524763"
                           z3="8.45878"
                           zFract="0.38068317"/>
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                           x3="6.31503"
                           xFract="0.7482263"
                           y3="6.3364"
                           yFract="0.75075829"
                           z3="6.46284"
                           zFract="0.29085689"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2039"
                           xFract="0.49809242"
                           y3="0.05243"
                           yFract="0.00621209"
                           z3="6.33662"
                           zFract="0.28517642"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="7.1396"
                           xFract="0.84592417"
                           y3="3.82218"
                           yFract="0.45286493"
                           z3="8.43502"
                           zFract="0.37961386"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12517"
                           xFract="0.25179739"
                           y3="6.38962"
                           yFract="0.75706398"
                           z3="6.36547"
                           zFract="0.2864748"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19596"
                           xFract="0.49715166"
                           y3="2.12569"
                           yFract="0.251859"
                           z3="4.19546"
                           zFract="0.18881458"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30464"
                           xFract="0.74699526"
                           y3="2.12332"
                           yFract="0.2515782"
                           z3="6.3429"
                           zFract="0.28545905"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24658"
                           xFract="0.50314929"
                           y3="4.23546"
                           yFract="0.50183175"
                           z3="6.42426"
                           zFract="0.28912061"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.03082"
                           xFract="0.00365166"
                           y3="4.23654"
                           yFract="0.50195972"
                           z3="6.35491"
                           zFract="0.28599955"/>
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                           id="a23"
                           x3="-0.15817"
                           xFract="-0.01874052"
                           y3="6.49982"
                           yFract="0.77012085"
                           z3="8.92153"
                           zFract="0.401509"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="2.12939"
                           xFract="0.25229739"
                           y3="-0.00867"
                           yFract="-0.00102725"
                           z3="8.64314"
                           zFract="0.3889802"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.0990"
                           xFract="0.24869668"
                           y3="0.00231"
                           yFract="0.0002737"
                           z3="4.18135"
                           zFract="0.18817957"/>
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                           id="a28"
                           x3="4.15712"
                           xFract="0.49254976"
                           y3="2.09629"
                           yFract="0.24837559"
                           z3="8.62119"
                           zFract="0.38799235"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.16397"
                           xFract="0.25639455"
                           y3="2.11423"
                           yFract="0.25050118"
                           z3="6.39579"
                           zFract="0.28783933"/>
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                           id="a30"
                           x3="4.23779"
                           xFract="0.50210782"
                           y3="6.5683"
                           yFract="0.7782346"
                           z3="8.52857"
                           zFract="0.38382403"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.18003"
                           xFract="0.02133057"
                           y3="1.95353"
                           yFract="0.2314609"
                           z3="8.48932"
                           zFract="0.38205761"/>
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                           x3="1.94764"
                           xFract="0.23076303"
                           y3="4.49185"
                           yFract="0.53220972"
                           z3="8.60755"
                           zFract="0.38737849"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74856517"
                           y3="-0.00727"
                           yFract="-0.00086137"
                           z3="4.25874"
                           zFract="0.19166247"/>
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                           xFract="0.25031161"
                           y3="4.21493"
                           yFract="0.49939929"
                           z3="4.25382"
                           zFract="0.19144104"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00356635"
                           y3="6.31861"
                           yFract="0.74865047"
                           z3="4.24448"
                           zFract="0.1910207"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00338507"
                           y3="-0.05176"
                           yFract="-0.0061327"
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                           zFract="0.28877363"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="-0.00195379"
                           y3="2.12268"
                           yFract="0.25150237"
                           z3="6.35541"
                           zFract="0.28602205"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25338626"
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                           yFract="-0.00054858"
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                           zFract="0.27672907"/>
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                     <bond atomRefs2="a19 a75" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
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                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.61084"
                           xFract="0.54630806"
                           y3="4.40717"
                           yFract="0.52217654"
                           z3="9.33202"
                           zFract="0.4199829"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33549"
                           xFract="0.75065047"
                           y3="4.21528"
                           yFract="0.49944076"
                           z3="4.22421"
                           zFract="0.19010846"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00689"
                           xFract="0.00081635"
                           y3="2.11908"
                           yFract="0.25107583"
                           z3="4.26903"
                           zFract="0.19212556"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22716"
                           xFract="0.50084834"
                           y3="6.31937"
                           yFract="0.74874052"
                           z3="4.19522"
                           zFract="0.18880378"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26207"
                           xFract="0.74195142"
                           y3="0.13082"
                           yFract="0.0155"
                           z3="8.45855"
                           zFract="0.38067282"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3161"
                           xFract="0.74835308"
                           y3="6.33719"
                           yFract="0.7508519"
                           z3="6.46471"
                           zFract="0.29094104"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20377"
                           xFract="0.49807701"
                           y3="0.05323"
                           yFract="0.00630687"
                           z3="6.33632"
                           zFract="0.28516292"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.13625"
                           xFract="0.84552725"
                           y3="3.80553"
                           yFract="0.45089218"
                           z3="8.4478"
                           zFract="0.38018902"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12539"
                           xFract="0.25182346"
                           y3="6.38986"
                           yFract="0.75709242"
                           z3="6.3639"
                           zFract="0.28640414"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19559"
                           xFract="0.49710782"
                           y3="2.1261"
                           yFract="0.25190758"
                           z3="4.19542"
                           zFract="0.18881278"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30419"
                           xFract="0.74694194"
                           y3="2.12407"
                           yFract="0.25166706"
                           z3="6.34265"
                           zFract="0.28544779"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24776"
                           xFract="0.5032891"
                           y3="4.23548"
                           yFract="0.50183412"
                           z3="6.42509"
                           zFract="0.28915797"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03114"
                           xFract="0.00368957"
                           y3="4.23955"
                           yFract="0.50231635"
                           z3="6.36273"
                           zFract="0.28635149"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16392"
                           xFract="-0.0194218"
                           y3="6.50535"
                           yFract="0.77077607"
                           z3="8.92249"
                           zFract="0.40155221"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13221"
                           xFract="0.25263152"
                           y3="-0.0120"
                           yFract="-0.0014218"
                           z3="8.64343"
                           zFract="0.38899325"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09833"
                           xFract="0.2486173"
                           y3="0.00312"
                           yFract="0.00036967"
                           z3="4.18122"
                           zFract="0.18817372"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15588"
                           xFract="0.49240284"
                           y3="2.09692"
                           yFract="0.24845024"
                           z3="8.62069"
                           zFract="0.38796985"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.16566"
                           xFract="0.25659479"
                           y3="2.11432"
                           yFract="0.25051185"
                           z3="6.39381"
                           zFract="0.28775023"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2433"
                           xFract="0.50276066"
                           y3="6.5669"
                           yFract="0.77806872"
                           z3="8.52454"
                           zFract="0.38364266"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.19193"
                           xFract="0.02274052"
                           y3="1.95472"
                           yFract="0.2316019"
                           z3="8.48814"
                           zFract="0.3820045"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9461"
                           xFract="0.23058057"
                           y3="4.50304"
                           yFract="0.53353555"
                           z3="8.60944"
                           zFract="0.38746355"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31754"
                           xFract="0.7485237"
                           y3="-0.00656"
                           yFract="-0.00077725"
                           z3="4.25754"
                           zFract="0.19160846"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10991"
                           xFract="0.24998934"
                           y3="4.21518"
                           yFract="0.49942891"
                           z3="4.2536"
                           zFract="0.19143114"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03157"
                           xFract="-0.00374052"
                           y3="6.31745"
                           yFract="0.74851303"
                           z3="4.24441"
                           zFract="0.19101755"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02925"
                           xFract="0.00346564"
                           y3="-0.05219"
                           yFract="-0.00618365"
                           z3="6.4194"
                           zFract="0.28890189"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01585"
                           xFract="-0.00187796"
                           y3="2.1289"
                           yFract="0.25223934"
                           z3="6.35476"
                           zFract="0.2859928"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13656"
                           xFract="0.25314692"
                           y3="-0.00485"
                           yFract="-0.00057464"
                           z3="6.14846"
                           zFract="0.27670837"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.09865"
                           xFract="-0.01168839"
                           y3="0.02362"
                           yFract="0.00279858"
                           z3="4.27203"
                           zFract="0.19226058"/>
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                           id="a48"
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                           xFract="-0.02986967"
                           y3="-0.00729"
                           yFract="-0.00086374"
                           z3="8.54465"
                           zFract="0.3845477"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24704621"
                           y3="2.15382"
                           yFract="0.25519194"
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                           yFract="0.22884716"
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                           zFract="0.38711476"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50276422"
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                           yFract="0.25716943"
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                           zFract="0.27979703"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74327844"
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                           yFract="0.0021718"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           y3="0.00451"
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                           xFract="0.51265047"
                           y3="0.15982"
                           yFract="0.01893602"
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                           zFract="0.37807426"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75151422"
                           y3="2.16707"
                           yFract="0.25676185"
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                           xFract="0.73104384"
                           y3="2.09217"
                           yFract="0.24788744"
                           z3="8.4917"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.00012796"
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                           yFract="0.74700474"
                           z3="6.2811"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.1097"
                           xFract="0.24996445"
                           y3="4.30552"
                           yFract="0.5101327"
                           z3="6.50681"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.241">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="8.46698"
                           zFract="0.38105221"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="2.09787"
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                           xFract="0.25689455"
                           y3="2.11445"
                           yFract="0.25052725"
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                           yFract="0.77781872"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           y3="1.9565"
                           yFract="0.2318128"
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                     <bond atomRefs2="a40 a47" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.60276"
                           xFract="0.54535071"
                           y3="4.40631"
                           yFract="0.52207464"
                           z3="9.32633"
                           zFract="0.41972682"/>
                     <atom elementType="Ni"
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                           x3="6.33421"
                           xFract="0.75049882"
                           y3="4.21403"
                           yFract="0.49929265"
                           z3="4.22814"
                           zFract="0.19028533"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00589"
                           xFract="0.00069787"
                           y3="2.1221"
                           yFract="0.25143365"
                           z3="4.27306"
                           zFract="0.19230693"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22749"
                           xFract="0.50088744"
                           y3="6.31886"
                           yFract="0.74868009"
                           z3="4.19335"
                           zFract="0.18871962"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26689"
                           xFract="0.74252251"
                           y3="0.13551"
                           yFract="0.01605569"
                           z3="8.45767"
                           zFract="0.38063321"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3184"
                           xFract="0.74862559"
                           y3="6.33819"
                           yFract="0.75097038"
                           z3="6.46814"
                           zFract="0.29109541"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20357"
                           xFract="0.49805332"
                           y3="0.0550"
                           yFract="0.00651659"
                           z3="6.33572"
                           zFract="0.28513591"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.13005"
                           xFract="0.84479265"
                           y3="3.77174"
                           yFract="0.44688863"
                           z3="8.47391"
                           zFract="0.38136409"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12572"
                           xFract="0.25186256"
                           y3="6.39058"
                           yFract="0.75717773"
                           z3="6.3607"
                           zFract="0.28626013"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19485"
                           xFract="0.49702014"
                           y3="2.12673"
                           yFract="0.25198223"
                           z3="4.19509"
                           zFract="0.18879793"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30332"
                           xFract="0.74683886"
                           y3="2.12589"
                           yFract="0.2518827"
                           z3="6.34216"
                           zFract="0.28542574"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25023"
                           xFract="0.50358175"
                           y3="4.23553"
                           yFract="0.50184005"
                           z3="6.4264"
                           zFract="0.28921692"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03102"
                           xFract="0.00367536"
                           y3="4.24564"
                           yFract="0.50303791"
                           z3="6.37814"
                           zFract="0.287045"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17505"
                           xFract="-0.02074052"
                           y3="6.51644"
                           yFract="0.77209005"
                           z3="8.9243"
                           zFract="0.40163366"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13778"
                           xFract="0.25329147"
                           y3="-0.01826"
                           yFract="-0.00216351"
                           z3="8.64426"
                           zFract="0.3890306"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0968"
                           xFract="0.24843602"
                           y3="0.00481"
                           yFract="0.00056991"
                           z3="4.18054"
                           zFract="0.18814311"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15344"
                           xFract="0.49211374"
                           y3="2.09802"
                           yFract="0.24858057"
                           z3="8.61957"
                           zFract="0.38791944"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.16896"
                           xFract="0.25698578"
                           y3="2.11444"
                           yFract="0.25052607"
                           z3="6.38992"
                           zFract="0.28757516"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25404"
                           xFract="0.50403318"
                           y3="6.56425"
                           yFract="0.77775474"
                           z3="8.5168"
                           zFract="0.38329433"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.21581"
                           xFract="0.02556991"
                           y3="1.95711"
                           yFract="0.23188507"
                           z3="8.48633"
                           zFract="0.38192304"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.94234"
                           xFract="0.23013507"
                           y3="4.52466"
                           yFract="0.53609716"
                           z3="8.61315"
                           zFract="0.38763051"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31678"
                           xFract="0.74843365"
                           y3="-0.00507"
                           yFract="-0.00060071"
                           z3="4.25536"
                           zFract="0.19151035"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1044"
                           xFract="0.24933649"
                           y3="4.21557"
                           yFract="0.49947512"
                           z3="4.25333"
                           zFract="0.19141899"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0343"
                           xFract="-0.00406398"
                           y3="6.31508"
                           yFract="0.74823223"
                           z3="4.24454"
                           zFract="0.1910234"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03052"
                           xFract="0.00361611"
                           y3="-0.05302"
                           yFract="-0.00628199"
                           z3="6.42453"
                           zFract="0.28913276"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.0144"
                           xFract="-0.00170616"
                           y3="2.14102"
                           yFract="0.25367536"
                           z3="6.35328"
                           zFract="0.28592619"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13278"
                           xFract="0.25269905"
                           y3="-0.00518"
                           yFract="-0.00061374"
                           z3="6.14771"
                           zFract="0.27667462"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.09908"
                           xFract="-0.01173934"
                           y3="0.02605"
                           yFract="0.00308649"
                           z3="4.27966"
                           zFract="0.19260396"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.25161"
                           xFract="-0.02981161"
                           y3="0.00373"
                           yFract="0.00044194"
                           z3="8.54069"
                           zFract="0.38436949"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08589"
                           xFract="0.24714336"
                           y3="2.15298"
                           yFract="0.25509242"
                           z3="4.23579"
                           zFract="0.19062961"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.17555"
                           xFract="0.25776659"
                           y3="1.92196"
                           yFract="0.22772038"
                           z3="8.60208"
                           zFract="0.38713231"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.59931"
                           xFract="0.54494194"
                           y3="4.40453"
                           yFract="0.52186374"
                           z3="9.32364"
                           zFract="0.41960576"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33567"
                           xFract="0.7506718"
                           y3="4.21462"
                           yFract="0.49936256"
                           z3="4.22745"
                           zFract="0.19025428"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00563"
                           xFract="0.00066706"
                           y3="2.12134"
                           yFract="0.2513436"
                           z3="4.27066"
                           zFract="0.19219892"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22747"
                           xFract="0.50088507"
                           y3="6.31952"
                           yFract="0.74875829"
                           z3="4.19222"
                           zFract="0.18866877"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26016"
                           xFract="0.74172512"
                           y3="0.13704"
                           yFract="0.01623697"
                           z3="8.45607"
                           zFract="0.38056121"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31908"
                           xFract="0.74870616"
                           y3="6.33606"
                           yFract="0.75071801"
                           z3="6.46721"
                           zFract="0.29105356"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2037"
                           xFract="0.49806872"
                           y3="0.05563"
                           yFract="0.00659123"
                           z3="6.33568"
                           zFract="0.28513411"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.13168"
                           xFract="0.84498578"
                           y3="3.76838"
                           yFract="0.44649052"
                           z3="8.47716"
                           zFract="0.38151035"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12542"
                           xFract="0.25182701"
                           y3="6.39143"
                           yFract="0.75727844"
                           z3="6.36045"
                           zFract="0.28624887"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19481"
                           xFract="0.4970154"
                           y3="2.12608"
                           yFract="0.25190521"
                           z3="4.19411"
                           zFract="0.18875383"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30349"
                           xFract="0.746859"
                           y3="2.12713"
                           yFract="0.25202962"
                           z3="6.34209"
                           zFract="0.28542259"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25068"
                           xFract="0.50363507"
                           y3="4.23557"
                           yFract="0.50184479"
                           z3="6.42518"
                           zFract="0.28916202"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0282"
                           xFract="0.00334123"
                           y3="4.24611"
                           yFract="0.5030936"
                           z3="6.37806"
                           zFract="0.2870414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17416"
                           xFract="-0.02063507"
                           y3="6.51722"
                           yFract="0.77218246"
                           z3="8.92396"
                           zFract="0.40161836"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13779"
                           xFract="0.25329265"
                           y3="-0.0172"
                           yFract="-0.00203791"
                           z3="8.64524"
                           zFract="0.38907471"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09606"
                           xFract="0.24834834"
                           y3="0.00514"
                           yFract="0.000609"
                           z3="4.17902"
                           zFract="0.18807471"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15348"
                           xFract="0.49211848"
                           y3="2.09768"
                           yFract="0.24854028"
                           z3="8.61918"
                           zFract="0.38790189"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.16879"
                           xFract="0.25696564"
                           y3="2.11428"
                           yFract="0.25050711"
                           z3="6.3900"
                           zFract="0.28757876"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25348"
                           xFract="0.50396682"
                           y3="6.56466"
                           yFract="0.77780332"
                           z3="8.51768"
                           zFract="0.38333393"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.21701"
                           xFract="0.02571209"
                           y3="1.95717"
                           yFract="0.23189218"
                           z3="8.48835"
                           zFract="0.38201395"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93974"
                           xFract="0.22982701"
                           y3="4.52275"
                           yFract="0.53587085"
                           z3="8.61296"
                           zFract="0.38762196"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31649"
                           xFract="0.74839929"
                           y3="-0.00481"
                           yFract="-0.00056991"
                           z3="4.25602"
                           zFract="0.19154005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10396"
                           xFract="0.24928436"
                           y3="4.21524"
                           yFract="0.49943602"
                           z3="4.25396"
                           zFract="0.19144734"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03357"
                           xFract="-0.00397749"
                           y3="6.31486"
                           yFract="0.74820616"
                           z3="4.24547"
                           zFract="0.19106526"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.03025"
                           xFract="0.00358412"
                           y3="-0.0529"
                           yFract="-0.00626777"
                           z3="6.42267"
                           zFract="0.28904905"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01367"
                           xFract="-0.00161967"
                           y3="2.14033"
                           yFract="0.2535936"
                           z3="6.35249"
                           zFract="0.28589064"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13365"
                           xFract="0.25280213"
                           y3="-0.0047"
                           yFract="-0.00055687"
                           z3="6.14825"
                           zFract="0.27669892"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.09906"
                           xFract="-0.01173697"
                           y3="0.02555"
                           yFract="0.00302725"
                           z3="4.27868"
                           zFract="0.19255986"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.25027"
                           xFract="-0.02965284"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="8.54146"
                           zFract="0.38440414"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24715166"
                           y3="2.15351"
                           yFract="0.25515521"
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                           zFract="0.19062421"/>
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                           xFract="0.25760071"
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                           yFract="0.22770616"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           y3="2.16973"
                           yFract="0.25707701"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.246">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.54494905"
                           y3="4.40409"
                           yFract="0.52181161"
                           z3="9.3256"
                           zFract="0.41969397"/>
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                           xFract="0.750891"
                           y3="4.21541"
                           yFract="0.49945616"
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                           zFract="0.19021422"/>
                     <atom elementType="Ni"
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                           x3="0.00531"
                           xFract="0.00062915"
                           y3="2.12034"
                           yFract="0.25122512"
                           z3="4.26757"
                           zFract="0.19205986"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22747"
                           xFract="0.50088507"
                           y3="6.32036"
                           yFract="0.74885782"
                           z3="4.1909"
                           zFract="0.18860936"/>
                     <atom elementType="Ni"
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                           x3="6.25285"
                           xFract="0.740859"
                           y3="0.1386"
                           yFract="0.0164218"
                           z3="8.4541"
                           zFract="0.38047255"/>
                     <atom elementType="Ni"
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                           x3="6.3199"
                           xFract="0.74880332"
                           y3="6.33328"
                           yFract="0.75038863"
                           z3="6.46606"
                           zFract="0.2910018"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2039"
                           xFract="0.49809242"
                           y3="0.05641"
                           yFract="0.00668365"
                           z3="6.33557"
                           zFract="0.28512916"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.1339"
                           xFract="0.84524882"
                           y3="3.76381"
                           yFract="0.44594905"
                           z3="8.48163"
                           zFract="0.38171152"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1251"
                           xFract="0.2517891"
                           y3="6.39251"
                           yFract="0.7574064"
                           z3="6.36018"
                           zFract="0.28623672"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19475"
                           xFract="0.49700829"
                           y3="2.12526"
                           yFract="0.25180806"
                           z3="4.19287"
                           zFract="0.18869802"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.30377"
                           xFract="0.74689218"
                           y3="2.12882"
                           yFract="0.25222986"
                           z3="6.34197"
                           zFract="0.28541719"/>
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                           x3="4.25125"
                           xFract="0.50370261"
                           y3="4.23568"
                           yFract="0.50185782"
                           z3="6.42366"
                           zFract="0.28909361"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.0245"
                           xFract="0.00290284"
                           y3="4.24663"
                           yFract="0.50315521"
                           z3="6.37796"
                           zFract="0.2870369"/>
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                           id="a23"
                           x3="-0.17301"
                           xFract="-0.02049882"
                           y3="6.51857"
                           yFract="0.77234242"
                           z3="8.92344"
                           zFract="0.40159496"/>
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                           id="a24"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13775"
                           xFract="0.25328791"
                           y3="-0.0160"
                           yFract="-0.00189573"
                           z3="8.64656"
                           zFract="0.38913411"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09508"
                           xFract="0.24823223"
                           y3="0.0056"
                           yFract="0.00066351"
                           z3="4.17714"
                           zFract="0.1879901"/>
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                           id="a28"
                           x3="4.15345"
                           xFract="0.49211493"
                           y3="2.09762"
                           yFract="0.24853318"
                           z3="8.61877"
                           zFract="0.38788344"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.16848"
                           xFract="0.25692891"
                           y3="2.11409"
                           yFract="0.2504846"
                           z3="6.39009"
                           zFract="0.28758281"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25283"
                           xFract="0.50388981"
                           y3="6.56509"
                           yFract="0.77785427"
                           z3="8.51884"
                           zFract="0.38338614"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.21847"
                           xFract="0.02588507"
                           y3="1.9571"
                           yFract="0.23188389"
                           z3="8.4911"
                           zFract="0.38213771"/>
                     <atom elementType="Zn"
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                           x3="1.93659"
                           xFract="0.22945379"
                           y3="4.52019"
                           yFract="0.53556754"
                           z3="8.61259"
                           zFract="0.38760531"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74835308"
                           y3="-0.00447"
                           yFract="-0.00052962"
                           z3="4.25693"
                           zFract="0.19158101"/>
                     <atom elementType="Zn"
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                           xFract="0.24921919"
                           y3="4.21483"
                           yFract="0.49938744"
                           z3="4.25484"
                           zFract="0.19148695"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00386019"
                           y3="6.31457"
                           yFract="0.7481718"
                           z3="4.24662"
                           zFract="0.19111701"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00353673"
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                     <bond atomRefs2="a34 a46" order="S"/>
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                     <bond atomRefs2="a36 a67" order="S"/>
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                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
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                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.59993"
                           xFract="0.5450154"
                           y3="4.40394"
                           yFract="0.52179384"
                           z3="9.32808"
                           zFract="0.41980558"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33863"
                           xFract="0.75102251"
                           y3="4.21607"
                           yFract="0.49953436"
                           z3="4.22591"
                           zFract="0.19018497"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00513"
                           xFract="0.00060782"
                           y3="2.11964"
                           yFract="0.25114218"
                           z3="4.2655"
                           zFract="0.1919667"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22757"
                           xFract="0.50089692"
                           y3="6.32091"
                           yFract="0.74892299"
                           z3="4.19058"
                           zFract="0.18859496"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.25218"
                           xFract="0.74077962"
                           y3="0.1385"
                           yFract="0.01640995"
                           z3="8.4530"
                           zFract="0.38042304"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32022"
                           xFract="0.74884123"
                           y3="6.33146"
                           yFract="0.75017299"
                           z3="6.46553"
                           zFract="0.29097795"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20412"
                           xFract="0.49811848"
                           y3="0.05678"
                           yFract="0.00672749"
                           z3="6.33545"
                           zFract="0.28512376"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.13572"
                           xFract="0.84546445"
                           y3="3.7601"
                           yFract="0.44550948"
                           z3="8.4857"
                           zFract="0.38189469"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12513"
                           xFract="0.25179265"
                           y3="6.3931"
                           yFract="0.7574763"
                           z3="6.36023"
                           zFract="0.28623897"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1947"
                           xFract="0.49700237"
                           y3="2.12481"
                           yFract="0.25175474"
                           z3="4.19223"
                           zFract="0.18866922"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3042"
                           xFract="0.74694313"
                           y3="2.1302"
                           yFract="0.25239336"
                           z3="6.34178"
                           zFract="0.28540864"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25159"
                           xFract="0.50374289"
                           y3="4.23597"
                           yFract="0.50189218"
                           z3="6.42258"
                           zFract="0.289045"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02196"
                           xFract="0.0026019"
                           y3="4.24669"
                           yFract="0.50316232"
                           z3="6.37803"
                           zFract="0.28704005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17224"
                           xFract="-0.02040758"
                           y3="6.52044"
                           yFract="0.77256398"
                           z3="8.92294"
                           zFract="0.40157246"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13774"
                           xFract="0.25328673"
                           y3="-0.01567"
                           yFract="-0.00185664"
                           z3="8.64764"
                           zFract="0.38918272"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09444"
                           xFract="0.2481564"
                           y3="0.00597"
                           yFract="0.00070735"
                           z3="4.17618"
                           zFract="0.18794689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15298"
                           xFract="0.49205924"
                           y3="2.09836"
                           yFract="0.24862085"
                           z3="8.6186"
                           zFract="0.38787579"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1680"
                           xFract="0.25687204"
                           y3="2.11406"
                           yFract="0.25048104"
                           z3="6.39014"
                           zFract="0.28758506"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25263"
                           xFract="0.50386611"
                           y3="6.56491"
                           yFract="0.77783294"
                           z3="8.51975"
                           zFract="0.38342709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.21923"
                           xFract="0.02597512"
                           y3="1.95657"
                           yFract="0.23182109"
                           z3="8.49332"
                           zFract="0.38223762"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93452"
                           xFract="0.22920853"
                           y3="4.51825"
                           yFract="0.53533768"
                           z3="8.61197"
                           zFract="0.38757741"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31582"
                           xFract="0.74831991"
                           y3="-0.00421"
                           yFract="-0.00049882"
                           z3="4.25768"
                           zFract="0.19161476"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10309"
                           xFract="0.24918128"
                           y3="4.21459"
                           yFract="0.499359"
                           z3="4.25571"
                           zFract="0.1915261"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03176"
                           xFract="-0.00376303"
                           y3="6.3144"
                           yFract="0.74815166"
                           z3="4.24717"
                           zFract="0.19114176"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02938"
                           xFract="0.00348104"
                           y3="-0.05218"
                           yFract="-0.00618246"
                           z3="6.41904"
                           zFract="0.28888569"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01169"
                           xFract="-0.00138507"
                           y3="2.13875"
                           yFract="0.2534064"
                           z3="6.35006"
                           zFract="0.28578128"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13554"
                           xFract="0.25302607"
                           y3="-0.00314"
                           yFract="-0.00037204"
                           z3="6.1490"
                           zFract="0.27673267"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="-0.01172749"
                           y3="0.02422"
                           yFract="0.00286967"
                           z3="4.27606"
                           zFract="0.19244194"/>
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                           id="a48"
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                           xFract="-0.0296481"
                           y3="0.00703"
                           yFract="0.00083294"
                           z3="8.54268"
                           zFract="0.38445905"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24716706"
                           y3="2.15463"
                           yFract="0.25528791"
                           z3="4.23492"
                           zFract="0.19059046"/>
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                           xFract="0.25734716"
                           y3="1.92196"
                           yFract="0.22772038"
                           z3="8.60705"
                           zFract="0.38735599"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23973"
                           xFract="0.50233768"
                           y3="2.1684"
                           yFract="0.25691943"
                           z3="6.2173"
                           zFract="0.27980648"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74355806"
                           y3="0.02225"
                           yFract="0.00263626"
                           z3="6.37197"
                           zFract="0.28676733"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50855332"
                           y3="0.00376"
                           yFract="0.0004455"
                           z3="4.22837"
                           zFract="0.19029568"/>
                     <atom elementType="O"
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                           xFract="0.51363507"
                           y3="0.15898"
                           yFract="0.01883649"
                           z3="8.39888"
                           zFract="0.3779874"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.34199"
                           xFract="0.75142062"
                           y3="2.16823"
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                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.60035"
                           xFract="0.54506517"
                           y3="4.40362"
                           yFract="0.52175592"
                           z3="9.33157"
                           zFract="0.41996265"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33939"
                           xFract="0.75111256"
                           y3="4.2170"
                           yFract="0.49964455"
                           z3="4.2252"
                           zFract="0.19015302"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00505"
                           xFract="0.00059834"
                           y3="2.11894"
                           yFract="0.25105924"
                           z3="4.26352"
                           zFract="0.19187759"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22792"
                           xFract="0.50093839"
                           y3="6.3214"
                           yFract="0.74898104"
                           z3="4.1914"
                           zFract="0.18863186"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.25974"
                           xFract="0.74167536"
                           y3="0.13612"
                           yFract="0.01612796"
                           z3="8.45242"
                           zFract="0.38039694"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32005"
                           xFract="0.74882109"
                           y3="6.32979"
                           yFract="0.74997512"
                           z3="6.46554"
                           zFract="0.2909784"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20457"
                           xFract="0.4981718"
                           y3="0.05682"
                           yFract="0.00673223"
                           z3="6.33534"
                           zFract="0.28511881"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.13823"
                           xFract="0.84576185"
                           y3="3.75509"
                           yFract="0.44491588"
                           z3="8.49203"
                           zFract="0.38217957"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12569"
                           xFract="0.251859"
                           y3="6.39338"
                           yFract="0.75750948"
                           z3="6.36079"
                           zFract="0.28626418"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19465"
                           xFract="0.49699645"
                           y3="2.12461"
                           yFract="0.25173104"
                           z3="4.19206"
                           zFract="0.18866157"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30507"
                           xFract="0.74704621"
                           y3="2.13208"
                           yFract="0.25261611"
                           z3="6.3414"
                           zFract="0.28539154"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25184"
                           xFract="0.50377251"
                           y3="4.23669"
                           yFract="0.50197749"
                           z3="6.42141"
                           zFract="0.28899235"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01939"
                           xFract="0.00229739"
                           y3="4.24612"
                           yFract="0.50309479"
                           z3="6.3784"
                           zFract="0.28705671"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17143"
                           xFract="-0.02031161"
                           y3="6.52419"
                           yFract="0.77300829"
                           z3="8.92216"
                           zFract="0.40153735"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13782"
                           xFract="0.25329621"
                           y3="-0.0163"
                           yFract="-0.00193128"
                           z3="8.64911"
                           zFract="0.38924887"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09384"
                           xFract="0.24808531"
                           y3="0.00647"
                           yFract="0.00076659"
                           z3="4.17591"
                           zFract="0.18793474"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15158"
                           xFract="0.49189336"
                           y3="2.10061"
                           yFract="0.24888744"
                           z3="8.61864"
                           zFract="0.38787759"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.16695"
                           xFract="0.25674763"
                           y3="2.11425"
                           yFract="0.25050355"
                           z3="6.39018"
                           zFract="0.28758686"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25288"
                           xFract="0.50389573"
                           y3="6.56381"
                           yFract="0.77770261"
                           z3="8.52095"
                           zFract="0.3834811"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.21956"
                           xFract="0.02601422"
                           y3="1.95505"
                           yFract="0.231641"
                           z3="8.49629"
                           zFract="0.38237129"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93251"
                           xFract="0.22897038"
                           y3="4.51596"
                           yFract="0.53506635"
                           z3="8.61057"
                           zFract="0.3875144"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3155"
                           xFract="0.74828199"
                           y3="-0.00391"
                           yFract="-0.00046327"
                           z3="4.2587"
                           zFract="0.19166067"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10289"
                           xFract="0.24915758"
                           y3="4.21443"
                           yFract="0.49934005"
                           z3="4.25712"
                           zFract="0.19158956"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03064"
                           xFract="-0.00363033"
                           y3="6.31425"
                           yFract="0.74813389"
                           z3="4.24722"
                           zFract="0.19114401"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02854"
                           xFract="0.00338152"
                           y3="-0.05108"
                           yFract="-0.00605213"
                           z3="6.41824"
                           zFract="0.28884968"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01021"
                           xFract="-0.00120972"
                           y3="2.13808"
                           yFract="0.25332701"
                           z3="6.34785"
                           zFract="0.28568182"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2530936"
                           y3="-0.00156"
                           yFract="-0.00018483"
                           z3="6.14853"
                           zFract="0.27671152"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01171801"
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                           yFract="0.00276303"
                           z3="4.27437"
                           zFract="0.19236589"/>
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                           xFract="-0.03018957"
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                           yFract="0.00094787"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.251">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.54478318"
                           y3="4.4023"
                           yFract="0.52159953"
                           z3="9.33112"
                           zFract="0.41994239"/>
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                           xFract="0.75115758"
                           y3="4.21766"
                           yFract="0.49972275"
                           z3="4.22478"
                           zFract="0.19013411"/>
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                           xFract="0.00059123"
                           y3="2.11849"
                           yFract="0.25100592"
                           z3="4.26232"
                           zFract="0.19182358"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22823"
                           xFract="0.50097512"
                           y3="6.32172"
                           yFract="0.74901896"
                           z3="4.19207"
                           zFract="0.18866202"/>
                     <atom elementType="Ni"
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                           x3="6.26453"
                           xFract="0.74224289"
                           y3="0.13453"
                           yFract="0.01593957"
                           z3="8.45217"
                           zFract="0.38038569"/>
                     <atom elementType="Ni"
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                           x3="6.31986"
                           xFract="0.74879858"
                           y3="6.32875"
                           yFract="0.7498519"
                           z3="6.46569"
                           zFract="0.29098515"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20497"
                           xFract="0.49821919"
                           y3="0.05685"
                           yFract="0.00673578"
                           z3="6.33544"
                           zFract="0.28512331"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.14013"
                           xFract="0.84598697"
                           y3="3.75144"
                           yFract="0.44448341"
                           z3="8.49693"
                           zFract="0.38240009"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12615"
                           xFract="0.25191351"
                           y3="6.39353"
                           yFract="0.75752725"
                           z3="6.36128"
                           zFract="0.28628623"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19461"
                           xFract="0.49699171"
                           y3="2.12456"
                           yFract="0.25172512"
                           z3="4.19206"
                           zFract="0.18866157"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30566"
                           xFract="0.74711611"
                           y3="2.13342"
                           yFract="0.25277488"
                           z3="6.34115"
                           zFract="0.28538029"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25201"
                           xFract="0.50379265"
                           y3="4.2372"
                           yFract="0.50203791"
                           z3="6.42058"
                           zFract="0.288955"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="0.01771"
                           xFract="0.00209834"
                           y3="4.24562"
                           yFract="0.50303555"
                           z3="6.37877"
                           zFract="0.28707336"/>
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                           id="a23"
                           x3="-0.17078"
                           xFract="-0.0202346"
                           y3="6.52682"
                           yFract="0.77331991"
                           z3="8.92168"
                           zFract="0.40151575"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="2.13802"
                           xFract="0.25331991"
                           y3="-0.01674"
                           yFract="-0.00198341"
                           z3="8.6502"
                           zFract="0.38929793"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09349"
                           xFract="0.24804384"
                           y3="0.00683"
                           yFract="0.00080924"
                           z3="4.17587"
                           zFract="0.18793294"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15055"
                           xFract="0.49177133"
                           y3="2.10204"
                           yFract="0.24905687"
                           z3="8.61867"
                           zFract="0.38787894"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.16617"
                           xFract="0.25665521"
                           y3="2.11443"
                           yFract="0.25052488"
                           z3="6.39021"
                           zFract="0.28758821"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25306"
                           xFract="0.50391706"
                           y3="6.56303"
                           yFract="0.77761019"
                           z3="8.52181"
                           zFract="0.3835198"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.21992"
                           xFract="0.02605687"
                           y3="1.95389"
                           yFract="0.23150355"
                           z3="8.49845"
                           zFract="0.3824685"/>
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                           id="a33"
                           x3="1.93099"
                           xFract="0.22879028"
                           y3="4.51449"
                           yFract="0.53489218"
                           z3="8.60952"
                           zFract="0.38746715"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31528"
                           xFract="0.74825592"
                           y3="-0.0037"
                           yFract="-0.00043839"
                           z3="4.25939"
                           zFract="0.19169172"/>
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                           xFract="0.24914573"
                           y3="4.21436"
                           yFract="0.49933175"
                           z3="4.25815"
                           zFract="0.19163591"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00353673"
                           y3="6.31416"
                           yFract="0.74812322"
                           z3="4.24717"
                           zFract="0.19114176"/>
                     <atom elementType="Zn"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00331517"
                           y3="-0.05025"
                           yFract="-0.00595379"
                           z3="6.41767"
                           zFract="0.28882403"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00107938"
                           y3="2.13761"
                           yFract="0.25327133"
                           z3="6.34622"
                           zFract="0.28560846"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25312441"
                           y3="-0.00036"
                           yFract="-0.00004265"
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                           zFract="0.27669262"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
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                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.59563"
                           xFract="0.54450592"
                           y3="4.40101"
                           yFract="0.52144668"
                           z3="9.33069"
                           zFract="0.41992304"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34015"
                           xFract="0.75120261"
                           y3="4.2183"
                           yFract="0.49979858"
                           z3="4.22436"
                           zFract="0.19011521"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00492"
                           xFract="0.00058294"
                           y3="2.11805"
                           yFract="0.25095379"
                           z3="4.26114"
                           zFract="0.19177048"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22854"
                           xFract="0.50101185"
                           y3="6.32203"
                           yFract="0.74905569"
                           z3="4.19273"
                           zFract="0.18869172"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26925"
                           xFract="0.74280213"
                           y3="0.13296"
                           yFract="0.01575355"
                           z3="8.45193"
                           zFract="0.38037489"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31967"
                           xFract="0.74877607"
                           y3="6.32772"
                           yFract="0.74972986"
                           z3="6.46584"
                           zFract="0.2909919"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20537"
                           xFract="0.49826659"
                           y3="0.05687"
                           yFract="0.00673815"
                           z3="6.33555"
                           zFract="0.28512826"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.14198"
                           xFract="0.84620616"
                           y3="3.74785"
                           yFract="0.44405806"
                           z3="8.50175"
                           zFract="0.38261701"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12661"
                           xFract="0.25196801"
                           y3="6.39367"
                           yFract="0.75754384"
                           z3="6.36176"
                           zFract="0.28630783"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19458"
                           xFract="0.49698815"
                           y3="2.1245"
                           yFract="0.25171801"
                           z3="4.19206"
                           zFract="0.18866157"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30623"
                           xFract="0.74718365"
                           y3="2.13473"
                           yFract="0.25293009"
                           z3="6.34089"
                           zFract="0.28536859"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25218"
                           xFract="0.5038128"
                           y3="4.23769"
                           yFract="0.50209597"
                           z3="6.41976"
                           zFract="0.28891809"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01606"
                           xFract="0.00190284"
                           y3="4.24513"
                           yFract="0.50297749"
                           z3="6.37913"
                           zFract="0.28708956"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.17015"
                           xFract="-0.02015995"
                           y3="6.52942"
                           yFract="0.77362796"
                           z3="8.9212"
                           zFract="0.40149415"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13821"
                           xFract="0.25334242"
                           y3="-0.01718"
                           yFract="-0.00203555"
                           z3="8.65127"
                           zFract="0.38934608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09315"
                           xFract="0.24800355"
                           y3="0.00718"
                           yFract="0.00085071"
                           z3="4.17584"
                           zFract="0.18793159"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14953"
                           xFract="0.49165047"
                           y3="2.10346"
                           yFract="0.24922512"
                           z3="8.6187"
                           zFract="0.38788029"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1654"
                           xFract="0.25656398"
                           y3="2.1146"
                           yFract="0.25054502"
                           z3="6.39023"
                           zFract="0.28758911"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25324"
                           xFract="0.50393839"
                           y3="6.56225"
                           yFract="0.77751777"
                           z3="8.52265"
                           zFract="0.38355761"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.22026"
                           xFract="0.02609716"
                           y3="1.95276"
                           yFract="0.23136967"
                           z3="8.50057"
                           zFract="0.38256391"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92948"
                           xFract="0.22861137"
                           y3="4.51304"
                           yFract="0.53472038"
                           z3="8.60848"
                           zFract="0.38742034"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31506"
                           xFract="0.74822986"
                           y3="-0.00349"
                           yFract="-0.00041351"
                           z3="4.26006"
                           zFract="0.19172187"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1027"
                           xFract="0.24913507"
                           y3="4.21428"
                           yFract="0.49932227"
                           z3="4.25917"
                           zFract="0.19168182"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02907"
                           xFract="-0.00344431"
                           y3="6.31407"
                           yFract="0.74811256"
                           z3="4.24711"
                           zFract="0.19113906"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02744"
                           xFract="0.00325118"
                           y3="-0.04943"
                           yFract="-0.00585664"
                           z3="6.4171"
                           zFract="0.28879838"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00803"
                           xFract="-0.00095142"
                           y3="2.13715"
                           yFract="0.25321682"
                           z3="6.34461"
                           zFract="0.285536"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13662"
                           xFract="0.25315403"
                           y3="0.00081"
                           yFract="0.00009597"
                           z3="6.14769"
                           zFract="0.27667372"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.09873"
                           xFract="-0.01169787"
                           y3="0.02203"
                           yFract="0.00261019"
                           z3="4.27197"
                           zFract="0.19225788"/>
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                           xFract="-0.03091943"
                           y3="0.00933"
                           yFract="0.00110545"
                           z3="8.5417"
                           zFract="0.38441494"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2471718"
                           y3="2.15541"
                           yFract="0.25538033"
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                           zFract="0.19044509"/>
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                           yFract="0.22778555"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50212915"
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                           yFract="0.25677607"
                           z3="6.21742"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74391232"
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                           yFract="0.00294905"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51354147"
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                           yFract="0.01910782"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75131398"
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                           yFract="0.25690995"
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                           xFract="0.72618128"
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                           yFract="0.2495782"
                           z3="8.49315"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.0005782"
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                           yFract="0.74647986"
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                           x3="2.1100"
                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.25028791"
                           y3="4.30036"
                           yFract="0.50952133"
                           z3="6.50361"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.254">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.74970498"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="8.5040"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2492263"
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                           y3="2.11468"
                           yFract="0.2505545"
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                           y3="6.56224"
                           yFract="0.77751659"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.0000"/>
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                           yFract="0.23132938"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.58602"
                           xFract="0.5433673"
                           y3="4.39612"
                           yFract="0.5208673"
                           z3="9.33004"
                           zFract="0.41989379"/>
                     <atom elementType="Ni"
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                           x3="6.33999"
                           xFract="0.75118365"
                           y3="4.22018"
                           yFract="0.50002133"
                           z3="4.22438"
                           zFract="0.19011611"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00458"
                           xFract="0.00054265"
                           y3="2.11735"
                           yFract="0.25087085"
                           z3="4.2591"
                           zFract="0.19167867"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23029"
                           xFract="0.50121919"
                           y3="6.32271"
                           yFract="0.74913626"
                           z3="4.19323"
                           zFract="0.18871422"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.25501"
                           xFract="0.74111493"
                           y3="0.1353"
                           yFract="0.01603081"
                           z3="8.45233"
                           zFract="0.38039289"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31929"
                           xFract="0.74873104"
                           y3="6.32563"
                           yFract="0.74948223"
                           z3="6.46747"
                           zFract="0.29106526"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20802"
                           xFract="0.49858057"
                           y3="0.05804"
                           yFract="0.00687678"
                           z3="6.33942"
                           zFract="0.28530243"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.14991"
                           xFract="0.84714573"
                           y3="3.73375"
                           yFract="0.44238744"
                           z3="8.52428"
                           zFract="0.38363096"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12801"
                           xFract="0.25213389"
                           y3="6.39458"
                           yFract="0.75765166"
                           z3="6.36407"
                           zFract="0.28641179"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1946"
                           xFract="0.49699052"
                           y3="2.12515"
                           yFract="0.25179502"
                           z3="4.1931"
                           zFract="0.18870837"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30698"
                           xFract="0.74727251"
                           y3="2.13909"
                           yFract="0.25344668"
                           z3="6.34082"
                           zFract="0.28536544"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25347"
                           xFract="0.50396564"
                           y3="4.23815"
                           yFract="0.50215047"
                           z3="6.4177"
                           zFract="0.28882538"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01153"
                           xFract="0.00136611"
                           y3="4.24315"
                           yFract="0.50274289"
                           z3="6.38222"
                           zFract="0.28722862"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16643"
                           xFract="-0.01971919"
                           y3="6.53527"
                           yFract="0.77432109"
                           z3="8.92112"
                           zFract="0.40149055"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14139"
                           xFract="0.25371919"
                           y3="-0.01643"
                           yFract="-0.00194668"
                           z3="8.65557"
                           zFract="0.3895396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09305"
                           xFract="0.24799171"
                           y3="0.00833"
                           yFract="0.00098697"
                           z3="4.17656"
                           zFract="0.187964"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14823"
                           xFract="0.49149645"
                           y3="2.10358"
                           yFract="0.24923934"
                           z3="8.61905"
                           zFract="0.38789604"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.16306"
                           xFract="0.25628673"
                           y3="2.11532"
                           yFract="0.25063033"
                           z3="6.39028"
                           zFract="0.28759136"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25258"
                           xFract="0.50386019"
                           y3="6.56208"
                           yFract="0.77749763"
                           z3="8.5253"
                           zFract="0.38367687"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.22543"
                           xFract="0.02670972"
                           y3="1.94938"
                           yFract="0.23096919"
                           z3="8.50844"
                           zFract="0.38291809"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92348"
                           xFract="0.22790047"
                           y3="4.51057"
                           yFract="0.53442773"
                           z3="8.60533"
                           zFract="0.38727858"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31442"
                           xFract="0.74815403"
                           y3="-0.00292"
                           yFract="-0.00034597"
                           z3="4.26118"
                           zFract="0.19177228"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10286"
                           xFract="0.24915403"
                           y3="4.21449"
                           yFract="0.49934716"
                           z3="4.26198"
                           zFract="0.19180828"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0267"
                           xFract="-0.00316351"
                           y3="6.31381"
                           yFract="0.74808175"
                           z3="4.24673"
                           zFract="0.19112196"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02697"
                           xFract="0.0031955"
                           y3="-0.04705"
                           yFract="-0.00557464"
                           z3="6.41314"
                           zFract="0.28862016"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00469"
                           xFract="-0.00055569"
                           y3="2.13572"
                           yFract="0.25304739"
                           z3="6.33984"
                           zFract="0.28532133"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13557"
                           xFract="0.25302962"
                           y3="0.00427"
                           yFract="0.00050592"
                           z3="6.14638"
                           zFract="0.27661476"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.09806"
                           xFract="-0.01161848"
                           y3="0.02016"
                           yFract="0.00238863"
                           z3="4.26846"
                           zFract="0.19209991"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.26029"
                           xFract="-0.03084005"
                           y3="0.01133"
                           yFract="0.00134242"
                           z3="8.54107"
                           zFract="0.38438659"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24718365"
                           y3="2.1560"
                           yFract="0.25545024"
                           z3="4.22557"
                           zFract="0.19016967"/>
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                           xFract="0.25773815"
                           y3="1.9212"
                           yFract="0.22763033"
                           z3="8.62292"
                           zFract="0.38807021"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a43" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.58526"
                           xFract="0.54327725"
                           y3="4.3956"
                           yFract="0.52080569"
                           z3="9.33173"
                           zFract="0.41996985"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33996"
                           xFract="0.75118009"
                           y3="4.22056"
                           yFract="0.50006635"
                           z3="4.22452"
                           zFract="0.19012241"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00449"
                           xFract="0.00053199"
                           y3="2.11726"
                           yFract="0.25086019"
                           z3="4.2587"
                           zFract="0.19166067"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23064"
                           xFract="0.50126066"
                           y3="6.32289"
                           yFract="0.74915758"
                           z3="4.19325"
                           zFract="0.18871512"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.25229"
                           xFract="0.74079265"
                           y3="0.13582"
                           yFract="0.01609242"
                           z3="8.45253"
                           zFract="0.38040189"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3193"
                           xFract="0.74873223"
                           y3="6.32522"
                           yFract="0.74943365"
                           z3="6.46786"
                           zFract="0.29108281"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20859"
                           xFract="0.4986481"
                           y3="0.05836"
                           yFract="0.00691469"
                           z3="6.34021"
                           zFract="0.28533798"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15186"
                           xFract="0.84737678"
                           y3="3.73034"
                           yFract="0.44198341"
                           z3="8.52982"
                           zFract="0.38388029"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12831"
                           xFract="0.25216943"
                           y3="6.39485"
                           yFract="0.75768365"
                           z3="6.3646"
                           zFract="0.28643564"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19461"
                           xFract="0.49699171"
                           y3="2.12531"
                           yFract="0.25181398"
                           z3="4.19326"
                           zFract="0.18871557"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30713"
                           xFract="0.74729028"
                           y3="2.14007"
                           yFract="0.2535628"
                           z3="6.34085"
                           zFract="0.28536679"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25382"
                           xFract="0.50400711"
                           y3="4.23822"
                           yFract="0.50215877"
                           z3="6.41733"
                           zFract="0.28880873"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01046"
                           xFract="0.00123934"
                           y3="4.24275"
                           yFract="0.5026955"
                           z3="6.38305"
                           zFract="0.28726598"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16558"
                           xFract="-0.01961848"
                           y3="6.53682"
                           yFract="0.77450474"
                           z3="8.92111"
                           zFract="0.4014901"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14217"
                           xFract="0.25381161"
                           y3="-0.01638"
                           yFract="-0.00194076"
                           z3="8.65659"
                           zFract="0.38958551"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0931"
                           xFract="0.24799763"
                           y3="0.00858"
                           yFract="0.00101659"
                           z3="4.17669"
                           zFract="0.18796985"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14795"
                           xFract="0.49146327"
                           y3="2.10365"
                           yFract="0.24924763"
                           z3="8.6192"
                           zFract="0.38790279"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.16256"
                           xFract="0.25622749"
                           y3="2.11546"
                           yFract="0.25064692"
                           z3="6.39027"
                           zFract="0.28759091"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25243"
                           xFract="0.50384242"
                           y3="6.56197"
                           yFract="0.7774846"
                           z3="8.52589"
                           zFract="0.38370342"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.22668"
                           xFract="0.02685782"
                           y3="1.94853"
                           yFract="0.23086848"
                           z3="8.5103"
                           zFract="0.3830018"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9222"
                           xFract="0.22774882"
                           y3="4.51009"
                           yFract="0.53437085"
                           z3="8.60467"
                           zFract="0.38724887"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31426"
                           xFract="0.74813507"
                           y3="-0.0028"
                           yFract="-0.00033175"
                           z3="4.26138"
                           zFract="0.19178128"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10289"
                           xFract="0.24915758"
                           y3="4.21457"
                           yFract="0.49935664"
                           z3="4.26253"
                           zFract="0.19183303"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02619"
                           xFract="-0.00310308"
                           y3="6.31371"
                           yFract="0.74806991"
                           z3="4.24671"
                           zFract="0.19112106"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02686"
                           xFract="0.00318246"
                           y3="-0.04656"
                           yFract="-0.00551659"
                           z3="6.41234"
                           zFract="0.28858416"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00386"
                           xFract="-0.00045735"
                           y3="2.13546"
                           yFract="0.25301659"
                           z3="6.33875"
                           zFract="0.28527228"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13535"
                           xFract="0.25300355"
                           y3="0.00509"
                           yFract="0.00060308"
                           z3="6.14618"
                           zFract="0.27660576"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.09788"
                           xFract="-0.01159716"
                           y3="0.01975"
                           yFract="0.00234005"
                           z3="4.26767"
                           zFract="0.19206436"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.26034"
                           xFract="-0.03084597"
                           y3="0.01181"
                           yFract="0.00139929"
                           z3="8.54086"
                           zFract="0.38437714"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08625"
                           xFract="0.24718602"
                           y3="2.15614"
                           yFract="0.25546682"
                           z3="4.22403"
                           zFract="0.19010036"/>
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                           xFract="0.25777725"
                           y3="1.92088"
                           yFract="0.22759242"
                           z3="8.62502"
                           zFract="0.38816472"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5018519"
                           y3="2.16802"
                           yFract="0.25687441"
                           z3="6.21483"
                           zFract="0.27969532"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
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                           xFract="0.75124763"
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                           xFract="0.72541706"
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                           xFract="0.0000"
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                           yFract="0.74663033"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25024645"
                           y3="4.29648"
                           yFract="0.50906161"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.259">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.54314336"
                           y3="4.39481"
                           yFract="0.52071209"
                           z3="9.33427"
                           zFract="0.42008416"/>
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                           xFract="0.75117417"
                           y3="4.22113"
                           yFract="0.50013389"
                           z3="4.22474"
                           zFract="0.19013231"/>
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                           xFract="0.0005154"
                           y3="2.11712"
                           yFract="0.2508436"
                           z3="4.25809"
                           zFract="0.19163321"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23116"
                           xFract="0.50132227"
                           y3="6.32315"
                           yFract="0.74918839"
                           z3="4.19329"
                           zFract="0.18871692"/>
                     <atom elementType="Ni"
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                           xFract="0.74031043"
                           y3="0.13659"
                           yFract="0.01618365"
                           z3="8.45283"
                           zFract="0.38041539"/>
                     <atom elementType="Ni"
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                           x3="6.31931"
                           xFract="0.74873341"
                           y3="6.3246"
                           yFract="0.74936019"
                           z3="6.46844"
                           zFract="0.29110891"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20944"
                           xFract="0.49874882"
                           y3="0.05884"
                           yFract="0.00697156"
                           z3="6.3414"
                           zFract="0.28539154"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.15478"
                           xFract="0.84772275"
                           y3="3.72522"
                           yFract="0.44137678"
                           z3="8.53814"
                           zFract="0.38425473"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12874"
                           xFract="0.25222038"
                           y3="6.39524"
                           yFract="0.75772986"
                           z3="6.36538"
                           zFract="0.28647075"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19463"
                           xFract="0.49699408"
                           y3="2.12554"
                           yFract="0.25184123"
                           z3="4.19351"
                           zFract="0.18872682"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.30736"
                           xFract="0.74731754"
                           y3="2.14154"
                           yFract="0.25373697"
                           z3="6.34089"
                           zFract="0.28536859"/>
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                           x3="4.25436"
                           xFract="0.50407109"
                           y3="4.23834"
                           yFract="0.50217299"
                           z3="6.41678"
                           zFract="0.28878398"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00884"
                           xFract="0.00104739"
                           y3="4.24215"
                           yFract="0.50262441"
                           z3="6.38429"
                           zFract="0.28732178"/>
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                           id="a23"
                           x3="-0.16431"
                           xFract="-0.01946801"
                           y3="6.53913"
                           yFract="0.77477844"
                           z3="8.92109"
                           zFract="0.4014892"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.14334"
                           xFract="0.25395024"
                           y3="-0.0163"
                           yFract="-0.00193128"
                           z3="8.65812"
                           zFract="0.38965437"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09318"
                           xFract="0.24800711"
                           y3="0.00895"
                           yFract="0.00106043"
                           z3="4.17688"
                           zFract="0.1879784"/>
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                           id="a28"
                           x3="4.14752"
                           xFract="0.49141232"
                           y3="2.10376"
                           yFract="0.24926066"
                           z3="8.61942"
                           zFract="0.38791269"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1618"
                           xFract="0.25613744"
                           y3="2.11568"
                           yFract="0.25067299"
                           z3="6.39026"
                           zFract="0.28759046"/>
                     <atom elementType="Cu"
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                           x3="4.2522"
                           xFract="0.50381517"
                           y3="6.56181"
                           yFract="0.77746564"
                           z3="8.52677"
                           zFract="0.38374302"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.22855"
                           xFract="0.02707938"
                           y3="1.94726"
                           yFract="0.23071801"
                           z3="8.51309"
                           zFract="0.38312736"/>
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                           x3="1.92029"
                           xFract="0.22752251"
                           y3="4.50938"
                           yFract="0.53428673"
                           z3="8.60368"
                           zFract="0.38720432"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31403"
                           xFract="0.74810782"
                           y3="-0.00261"
                           yFract="-0.00030924"
                           z3="4.26169"
                           zFract="0.19179523"/>
                     <atom elementType="Zn"
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                           xFract="0.24916351"
                           y3="4.21468"
                           yFract="0.49936967"
                           z3="4.26337"
                           zFract="0.19187084"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00301303"
                           y3="6.31357"
                           yFract="0.74805332"
                           z3="4.24668"
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                     <bond atomRefs2="a36 a50" order="S"/>
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                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a38 a67" order="S"/>
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                     <bond atomRefs2="a38 a62" order="S"/>
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                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.58131"
                           xFract="0.54280924"
                           y3="4.39292"
                           yFract="0.52048815"
                           z3="9.3406"
                           zFract="0.42036904"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33985"
                           xFract="0.75116706"
                           y3="4.22238"
                           yFract="0.50028199"
                           z3="4.22561"
                           zFract="0.19017147"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00403"
                           xFract="0.00047749"
                           y3="2.11695"
                           yFract="0.25082346"
                           z3="4.2567"
                           zFract="0.19157066"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23228"
                           xFract="0.50145498"
                           y3="6.32386"
                           yFract="0.74927251"
                           z3="4.19326"
                           zFract="0.18871557"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.24124"
                           xFract="0.73948341"
                           y3="0.13805"
                           yFract="0.01635664"
                           z3="8.45376"
                           zFract="0.38045725"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31956"
                           xFract="0.74876303"
                           y3="6.32324"
                           yFract="0.74919905"
                           z3="6.46985"
                           zFract="0.29117237"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2113"
                           xFract="0.49896919"
                           y3="0.06007"
                           yFract="0.0071173"
                           z3="6.34386"
                           zFract="0.28550225"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.16215"
                           xFract="0.84859597"
                           y3="3.71232"
                           yFract="0.43984834"
                           z3="8.55927"
                           zFract="0.38520567"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12974"
                           xFract="0.25233886"
                           y3="6.3963"
                           yFract="0.75785545"
                           z3="6.36721"
                           zFract="0.28655311"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1947"
                           xFract="0.49700237"
                           y3="2.12609"
                           yFract="0.2519064"
                           z3="4.1939"
                           zFract="0.18874437"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3079"
                           xFract="0.74738152"
                           y3="2.14508"
                           yFract="0.2541564"
                           z3="6.34106"
                           zFract="0.28537624"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25578"
                           xFract="0.50423934"
                           y3="4.23861"
                           yFract="0.50220498"
                           z3="6.41563"
                           zFract="0.28873222"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00477"
                           xFract="0.00056517"
                           y3="4.24084"
                           yFract="0.50246919"
                           z3="6.38756"
                           zFract="0.28746895"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16134"
                           xFract="-0.01911611"
                           y3="6.5454"
                           yFract="0.77552133"
                           z3="8.92099"
                           zFract="0.4014847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14619"
                           xFract="0.25428791"
                           y3="-0.01651"
                           yFract="-0.00195616"
                           z3="8.66188"
                           zFract="0.38982358"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09349"
                           xFract="0.24804384"
                           y3="0.00981"
                           yFract="0.00116232"
                           z3="4.17724"
                           zFract="0.1879946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.14631"
                           xFract="0.49126896"
                           y3="2.10426"
                           yFract="0.24931991"
                           z3="8.62008"
                           zFract="0.38794239"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.16005"
                           xFract="0.25593009"
                           y3="2.11619"
                           yFract="0.25073341"
                           z3="6.39021"
                           zFract="0.28758821"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25171"
                           xFract="0.50375711"
                           y3="6.56109"
                           yFract="0.77738033"
                           z3="8.52883"
                           zFract="0.38383573"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.23313"
                           xFract="0.02762204"
                           y3="1.94397"
                           yFract="0.2303282"
                           z3="8.52003"
                           zFract="0.38343969"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.91576"
                           xFract="0.22698578"
                           y3="4.50776"
                           yFract="0.53409479"
                           z3="8.60144"
                           zFract="0.38710351"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31345"
                           xFract="0.7480391"
                           y3="-0.00216"
                           yFract="-0.00025592"
                           z3="4.26234"
                           zFract="0.19182448"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10301"
                           xFract="0.2491718"
                           y3="4.21499"
                           yFract="0.4994064"
                           z3="4.26524"
                           zFract="0.191955"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02365"
                           xFract="-0.00280213"
                           y3="6.3131"
                           yFract="0.74799763"
                           z3="4.24677"
                           zFract="0.19112376"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02623"
                           xFract="0.00310782"
                           y3="-0.04413"
                           yFract="-0.00522867"
                           z3="6.40853"
                           zFract="0.28841269"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.00053"
                           xFract="0.0000628"
                           y3="2.13438"
                           yFract="0.25288863"
                           z3="6.33319"
                           zFract="0.28502205"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13435"
                           xFract="0.25288507"
                           y3="0.00939"
                           yFract="0.00111256"
                           z3="6.1454"
                           zFract="0.27657066"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.0114763"
                           y3="0.0177"
                           yFract="0.00209716"
                           z3="4.26363"
                           zFract="0.19188254"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.03098223"
                           y3="0.01433"
                           yFract="0.00169787"
                           z3="8.53961"
                           zFract="0.38432088"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24720379"
                           y3="2.15684"
                           yFract="0.25554976"
                           z3="4.21585"
                           zFract="0.18973222"/>
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                           x3="2.17781"
                           xFract="0.25803436"
                           y3="1.91921"
                           yFract="0.22739455"
                           z3="8.63596"
                           zFract="0.38865707"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.23276"
                           xFract="0.50151185"
                           y3="2.16899"
                           yFract="0.25698934"
                           z3="6.21257"
                           zFract="0.27959361"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74480095"
                           y3="0.03025"
                           yFract="0.00358412"
                           z3="6.37213"
                           zFract="0.28677453"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50797512"
                           y3="0.00608"
                           yFract="0.00072038"
                           z3="4.23137"
                           zFract="0.19043069"/>
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                           x3="4.34925"
                           xFract="0.51531398"
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                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.57638"
                           xFract="0.54222512"
                           y3="4.39008"
                           yFract="0.52015166"
                           z3="9.35204"
                           zFract="0.42088389"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34009"
                           xFract="0.7511955"
                           y3="4.2235"
                           yFract="0.50041469"
                           z3="4.22953"
                           zFract="0.19034788"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00351"
                           xFract="0.00041588"
                           y3="2.11785"
                           yFract="0.25093009"
                           z3="4.25506"
                           zFract="0.19149685"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23286"
                           xFract="0.5015237"
                           y3="6.32543"
                           yFract="0.74945853"
                           z3="4.19243"
                           zFract="0.18867822"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.25177"
                           xFract="0.74073104"
                           y3="0.1374"
                           yFract="0.01627962"
                           z3="8.45676"
                           zFract="0.38059226"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32159"
                           xFract="0.74900355"
                           y3="6.32207"
                           yFract="0.74906043"
                           z3="6.47198"
                           zFract="0.29126823"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21267"
                           xFract="0.49913152"
                           y3="0.06253"
                           yFract="0.00740877"
                           z3="6.3445"
                           zFract="0.28553105"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.17589"
                           xFract="0.85022393"
                           y3="3.68834"
                           yFract="0.43700711"
                           z3="8.59973"
                           zFract="0.38702655"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13083"
                           xFract="0.25246801"
                           y3="6.39873"
                           yFract="0.75814336"
                           z3="6.36965"
                           zFract="0.28666292"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19491"
                           xFract="0.49702725"
                           y3="2.12684"
                           yFract="0.25199526"
                           z3="4.19295"
                           zFract="0.18870162"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3087"
                           xFract="0.7474763"
                           y3="2.15046"
                           yFract="0.25479384"
                           z3="6.34189"
                           zFract="0.28541359"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25891"
                           xFract="0.50461019"
                           y3="4.23903"
                           yFract="0.50225474"
                           z3="6.41513"
                           zFract="0.28870972"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00273"
                           xFract="-0.00032346"
                           y3="4.23998"
                           yFract="0.5023673"
                           z3="6.39458"
                           zFract="0.28778488"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1575"
                           xFract="-0.01866114"
                           y3="6.56009"
                           yFract="0.77726185"
                           z3="8.92046"
                           zFract="0.40146085"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.15082"
                           xFract="0.25483649"
                           y3="-0.01974"
                           yFract="-0.00233886"
                           z3="8.66822"
                           zFract="0.39010891"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09493"
                           xFract="0.24821445"
                           y3="0.01092"
                           yFract="0.00129384"
                           z3="4.17697"
                           zFract="0.18798245"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1432"
                           xFract="0.49090047"
                           y3="2.1068"
                           yFract="0.24962085"
                           z3="8.62202"
                           zFract="0.3880297"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1578"
                           xFract="0.25566351"
                           y3="2.11678"
                           yFract="0.25080332"
                           z3="6.38992"
                           zFract="0.28757516"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25142"
                           xFract="0.50372275"
                           y3="6.55755"
                           yFract="0.7769609"
                           z3="8.53165"
                           zFract="0.38396265"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.24073"
                           xFract="0.02852251"
                           y3="1.93724"
                           yFract="0.22953081"
                           z3="8.53223"
                           zFract="0.38398875"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.90956"
                           xFract="0.22625118"
                           y3="4.50605"
                           yFract="0.53389218"
                           z3="8.59913"
                           zFract="0.38699955"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31248"
                           xFract="0.74792417"
                           y3="-0.00153"
                           yFract="-0.00018128"
                           z3="4.26279"
                           zFract="0.19184473"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10281"
                           xFract="0.2491481"
                           y3="4.21578"
                           yFract="0.4995"
                           z3="4.26703"
                           zFract="0.19203555"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02141"
                           xFract="-0.00253673"
                           y3="6.3115"
                           yFract="0.74780806"
                           z3="4.2482"
                           zFract="0.19118812"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02494"
                           xFract="0.00295498"
                           y3="-0.04227"
                           yFract="-0.00500829"
                           z3="6.40702"
                           zFract="0.28834473"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.0065"
                           xFract="0.00077014"
                           y3="2.13495"
                           yFract="0.25295616"
                           z3="6.32711"
                           zFract="0.28474842"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13425"
                           xFract="0.25287322"
                           y3="0.01454"
                           yFract="0.00172275"
                           z3="6.14657"
                           zFract="0.27662331"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.09504"
                           xFract="-0.01126066"
                           y3="0.01567"
                           yFract="0.00185664"
                           z3="4.25937"
                           zFract="0.19169082"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.26998"
                           xFract="-0.03198815"
                           y3="0.01739"
                           yFract="0.00206043"
                           z3="8.53681"
                           zFract="0.38419487"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24722986"
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                           zFract="0.18922772"/>
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                           yFract="0.22711493"
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                           zFract="0.38927633"/>
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                           yFract="0.25711611"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.264">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.54144668"
                           y3="4.38629"
                           yFract="0.51970261"
                           z3="9.36728"
                           zFract="0.42156976"/>
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                           xFract="0.7512346"
                           y3="4.22499"
                           yFract="0.50059123"
                           z3="4.23476"
                           zFract="0.19058326"/>
                     <atom elementType="Ni"
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                           xFract="0.00033412"
                           y3="2.11905"
                           yFract="0.25107227"
                           z3="4.25287"
                           zFract="0.19139829"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23363"
                           xFract="0.50161493"
                           y3="6.32752"
                           yFract="0.74970616"
                           z3="4.19133"
                           zFract="0.18862871"/>
                     <atom elementType="Ni"
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                           x3="6.26581"
                           xFract="0.74239455"
                           y3="0.13654"
                           yFract="0.01617773"
                           z3="8.46075"
                           zFract="0.38077183"/>
                     <atom elementType="Ni"
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                           x3="6.3243"
                           xFract="0.74932464"
                           y3="6.3205"
                           yFract="0.74887441"
                           z3="6.47481"
                           zFract="0.29139559"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21449"
                           xFract="0.49934716"
                           y3="0.0658"
                           yFract="0.00779621"
                           z3="6.34536"
                           zFract="0.28556976"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.19422"
                           xFract="0.85239573"
                           y3="3.65635"
                           yFract="0.43321682"
                           z3="8.65369"
                           zFract="0.389455"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13227"
                           xFract="0.25263863"
                           y3="6.40197"
                           yFract="0.75852725"
                           z3="6.3729"
                           zFract="0.28680918"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19519"
                           xFract="0.49706043"
                           y3="2.12783"
                           yFract="0.25211256"
                           z3="4.19168"
                           zFract="0.18864446"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30977"
                           xFract="0.74760308"
                           y3="2.15762"
                           yFract="0.25564218"
                           z3="6.34299"
                           zFract="0.2854631"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26308"
                           xFract="0.50510427"
                           y3="4.23958"
                           yFract="0.50231991"
                           z3="6.41447"
                           zFract="0.28868002"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.01272"
                           xFract="-0.00150711"
                           y3="4.23883"
                           yFract="0.50223104"
                           z3="6.40395"
                           zFract="0.28820657"/>
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                           id="a23"
                           x3="-0.15238"
                           xFract="-0.0180545"
                           y3="6.57968"
                           yFract="0.77958294"
                           z3="8.91975"
                           zFract="0.40142889"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="2.1570"
                           xFract="0.25556872"
                           y3="-0.02403"
                           yFract="-0.00284716"
                           z3="8.67669"
                           zFract="0.3904901"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09685"
                           xFract="0.24844194"
                           y3="0.01241"
                           yFract="0.00147038"
                           z3="4.1766"
                           zFract="0.1879658"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13904"
                           xFract="0.49040758"
                           y3="2.11019"
                           yFract="0.25002251"
                           z3="8.62461"
                           zFract="0.38814626"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15481"
                           xFract="0.25530924"
                           y3="2.11757"
                           yFract="0.25089692"
                           z3="6.38954"
                           zFract="0.28755806"/>
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                           id="a30"
                           x3="4.25103"
                           xFract="0.50367654"
                           y3="6.55284"
                           yFract="0.77640284"
                           z3="8.5354"
                           zFract="0.38413141"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.25086"
                           xFract="0.02972275"
                           y3="1.92826"
                           yFract="0.22846682"
                           z3="8.5485"
                           zFract="0.38472097"/>
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                           x3="1.90129"
                           xFract="0.22527133"
                           y3="4.50376"
                           yFract="0.53362085"
                           z3="8.59606"
                           zFract="0.38686139"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31118"
                           xFract="0.74777014"
                           y3="-0.00067"
                           yFract="-0.00007938"
                           z3="4.26337"
                           zFract="0.19187084"/>
                     <atom elementType="Zn"
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                           x3="2.10254"
                           xFract="0.24911611"
                           y3="4.21683"
                           yFract="0.49962441"
                           z3="4.26942"
                           zFract="0.19214311"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00218365"
                           y3="6.30937"
                           yFract="0.74755569"
                           z3="4.25011"
                           zFract="0.19127408"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00275"
                           y3="-0.03978"
                           yFract="-0.00471327"
                           z3="6.40502"
                           zFract="0.28825473"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01447"
                           xFract="0.00171445"
                           y3="2.13572"
                           yFract="0.25304739"
                           z3="6.3190"
                           zFract="0.28438344"/>
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                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
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                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
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                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.56744"
                           xFract="0.54116588"
                           y3="4.38518"
                           yFract="0.51957109"
                           z3="9.36874"
                           zFract="0.42163546"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34045"
                           xFract="0.75123815"
                           y3="4.22526"
                           yFract="0.50062322"
                           z3="4.23587"
                           zFract="0.19063321"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00271"
                           xFract="0.00032109"
                           y3="2.11931"
                           yFract="0.25110308"
                           z3="4.25249"
                           zFract="0.19138119"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23377"
                           xFract="0.50163152"
                           y3="6.32788"
                           yFract="0.74974882"
                           z3="4.19115"
                           zFract="0.18862061"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26782"
                           xFract="0.7426327"
                           y3="0.13647"
                           yFract="0.01616943"
                           z3="8.46143"
                           zFract="0.38080243"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32479"
                           xFract="0.7493827"
                           y3="6.32025"
                           yFract="0.74884479"
                           z3="6.47526"
                           zFract="0.29141584"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21481"
                           xFract="0.49938507"
                           y3="0.06639"
                           yFract="0.00786611"
                           z3="6.34549"
                           zFract="0.28557561"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.19747"
                           xFract="0.85278081"
                           y3="3.65011"
                           yFract="0.43247749"
                           z3="8.66415"
                           zFract="0.38992574"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13254"
                           xFract="0.25267062"
                           y3="6.40256"
                           yFract="0.75859716"
                           z3="6.37344"
                           zFract="0.28683348"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19524"
                           xFract="0.49706635"
                           y3="2.12804"
                           yFract="0.25213744"
                           z3="4.19137"
                           zFract="0.18863051"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.30997"
                           xFract="0.74762678"
                           y3="2.15894"
                           yFract="0.25579858"
                           z3="6.34317"
                           zFract="0.2854712"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26387"
                           xFract="0.50519787"
                           y3="4.23972"
                           yFract="0.50233649"
                           z3="6.41435"
                           zFract="0.28867462"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01463"
                           xFract="-0.00173341"
                           y3="4.23868"
                           yFract="0.50221327"
                           z3="6.40579"
                           zFract="0.28828938"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.15149"
                           xFract="-0.01794905"
                           y3="6.58319"
                           yFract="0.77999882"
                           z3="8.91966"
                           zFract="0.40142484"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.15817"
                           xFract="0.25570735"
                           y3="-0.0248"
                           yFract="-0.00293839"
                           z3="8.67829"
                           zFract="0.39056211"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09719"
                           xFract="0.24848223"
                           y3="0.01268"
                           yFract="0.00150237"
                           z3="4.17653"
                           zFract="0.18796265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13828"
                           xFract="0.49031754"
                           y3="2.11069"
                           yFract="0.25008175"
                           z3="8.62507"
                           zFract="0.38816697"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15429"
                           xFract="0.25524763"
                           y3="2.11773"
                           yFract="0.25091588"
                           z3="6.38947"
                           zFract="0.28755491"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2510"
                           xFract="0.50367299"
                           y3="6.55197"
                           yFract="0.77629976"
                           z3="8.53602"
                           zFract="0.38415932"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.25298"
                           xFract="0.02997393"
                           y3="1.92658"
                           yFract="0.22826777"
                           z3="8.5516"
                           zFract="0.38486049"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.89972"
                           xFract="0.22508531"
                           y3="4.50339"
                           yFract="0.53357701"
                           z3="8.59557"
                           zFract="0.38683933"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31098"
                           xFract="0.74774645"
                           y3="-0.00053"
                           yFract="-0.0000628"
                           z3="4.26347"
                           zFract="0.19187534"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10246"
                           xFract="0.24910664"
                           y3="4.21701"
                           yFract="0.49964573"
                           z3="4.26981"
                           zFract="0.19216067"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01794"
                           xFract="-0.00212559"
                           y3="6.30895"
                           yFract="0.74750592"
                           z3="4.25047"
                           zFract="0.19129028"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02289"
                           xFract="0.00271209"
                           y3="-0.03934"
                           yFract="-0.00466114"
                           z3="6.40463"
                           zFract="0.28823717"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.01599"
                           xFract="0.00189455"
                           y3="2.13594"
                           yFract="0.25307346"
                           z3="6.31756"
                           zFract="0.28431863"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13411"
                           xFract="0.25285664"
                           y3="0.02268"
                           yFract="0.0026872"
                           z3="6.14847"
                           zFract="0.27670882"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
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                           xFract="-0.01091825"
                           y3="0.01252"
                           yFract="0.00148341"
                           z3="4.25273"
                           zFract="0.19139199"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.03355332"
                           y3="0.02229"
                           yFract="0.002641"
                           z3="8.53239"
                           zFract="0.38399595"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24727014"
                           y3="2.15854"
                           yFract="0.25575118"
                           z3="4.18687"
                           zFract="0.18842799"/>
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                           xFract="0.25984242"
                           y3="1.91303"
                           yFract="0.22666232"
                           z3="8.67152"
                           zFract="0.39025743"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50000711"
                           y3="2.17173"
                           yFract="0.25731398"
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                           zFract="0.27939244"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7458436"
                           y3="0.03942"
                           yFract="0.00467062"
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                           zFract="0.28672322"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50729384"
                           y3="0.00885"
                           yFract="0.00104858"
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                           xFract="0.51372512"
                           y3="0.15969"
                           yFract="0.01892062"
                           z3="8.40157"
                           zFract="0.37810846"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.34002"
                           xFract="0.7511872"
                           y3="2.16879"
                           yFract="0.25696564"
                           z3="4.22485"
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                           x3="6.09436"
                           xFract="0.72208057"
                           y3="2.11174"
                           yFract="0.25020616"
                           z3="8.4485"
                           zFract="0.38022052"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00180687"
                           y3="6.3018"
                           yFract="0.74665877"
                           z3="6.28737"
                           zFract="0.28295995"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.5548"
                           xFract="0.53966825"
                           y3="4.37946"
                           yFract="0.51889336"
                           z3="9.37385"
                           zFract="0.42186544"/>
                     <atom elementType="Ni"
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                           x3="6.34055"
                           xFract="0.75125"
                           y3="4.22652"
                           yFract="0.50077251"
                           z3="4.24126"
                           zFract="0.19087579"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00224"
                           xFract="0.0002654"
                           y3="2.12056"
                           yFract="0.25125118"
                           z3="4.25069"
                           zFract="0.19130018"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23442"
                           xFract="0.50170853"
                           y3="6.32953"
                           yFract="0.74994431"
                           z3="4.19039"
                           zFract="0.18858641"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27573"
                           xFract="0.74356991"
                           y3="0.13644"
                           yFract="0.01616588"
                           z3="8.46437"
                           zFract="0.38093474"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32704"
                           xFract="0.74964929"
                           y3="6.31917"
                           yFract="0.74871682"
                           z3="6.47721"
                           zFract="0.2915036"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2163"
                           xFract="0.49956161"
                           y3="0.06915"
                           yFract="0.00819313"
                           z3="6.34606"
                           zFract="0.28560126"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.21235"
                           xFract="0.85454384"
                           y3="3.62031"
                           yFract="0.42894668"
                           z3="8.71407"
                           zFract="0.39217237"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13377"
                           xFract="0.25281635"
                           y3="6.40533"
                           yFract="0.75892536"
                           z3="6.37586"
                           zFract="0.28694239"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19545"
                           xFract="0.49709123"
                           y3="2.12903"
                           yFract="0.25225474"
                           z3="4.18985"
                           zFract="0.18856211"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31088"
                           xFract="0.7477346"
                           y3="2.16509"
                           yFract="0.25652725"
                           z3="6.34396"
                           zFract="0.28550675"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26756"
                           xFract="0.50563507"
                           y3="4.24045"
                           yFract="0.50242299"
                           z3="6.41376"
                           zFract="0.28864806"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02369"
                           xFract="-0.00280687"
                           y3="4.23806"
                           yFract="0.50213981"
                           z3="6.41461"
                           zFract="0.28868632"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14741"
                           xFract="-0.01746564"
                           y3="6.59936"
                           yFract="0.78191469"
                           z3="8.9193"
                           zFract="0.40140864"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.16372"
                           xFract="0.25636493"
                           y3="-0.02835"
                           yFract="-0.003359"
                           z3="8.6859"
                           zFract="0.39090459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0988"
                           xFract="0.24867299"
                           y3="0.01396"
                           yFract="0.00165403"
                           z3="4.17621"
                           zFract="0.18794824"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13472"
                           xFract="0.48989573"
                           y3="2.11279"
                           yFract="0.25033057"
                           z3="8.62719"
                           zFract="0.38826238"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15184"
                           xFract="0.25495735"
                           y3="2.11853"
                           yFract="0.25101066"
                           z3="6.3891"
                           zFract="0.28753825"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25089"
                           xFract="0.50365995"
                           y3="6.54792"
                           yFract="0.77581991"
                           z3="8.5388"
                           zFract="0.38428443"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.26345"
                           xFract="0.03121445"
                           y3="1.91857"
                           yFract="0.22731872"
                           z3="8.56637"
                           zFract="0.3855252"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.89229"
                           xFract="0.22420498"
                           y3="4.50173"
                           yFract="0.53338033"
                           z3="8.59332"
                           zFract="0.38673807"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31014"
                           xFract="0.74764692"
                           y3="0.00012"
                           yFract="0.00001422"
                           z3="4.26387"
                           zFract="0.19189334"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10207"
                           xFract="0.24906043"
                           y3="4.21785"
                           yFract="0.49974526"
                           z3="4.27158"
                           zFract="0.19224032"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01569"
                           xFract="-0.001859"
                           y3="6.30693"
                           yFract="0.74726659"
                           z3="4.25213"
                           zFract="0.19136499"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02141"
                           xFract="0.00253673"
                           y3="-0.03732"
                           yFract="-0.0044218"
                           z3="6.40275"
                           zFract="0.28815257"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02321"
                           xFract="0.00275"
                           y3="2.13712"
                           yFract="0.25321327"
                           z3="6.3109"
                           zFract="0.2840189"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13404"
                           xFract="0.25284834"
                           y3="0.02871"
                           yFract="0.00340166"
                           z3="6.1501"
                           zFract="0.27678218"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.08987"
                           xFract="-0.0106481"
                           y3="0.01043"
                           yFract="0.00123578"
                           z3="4.24833"
                           zFract="0.19119397"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.0345391"
                           y3="0.02625"
                           yFract="0.00311019"
                           z3="8.52919"
                           zFract="0.38385194"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08721"
                           xFract="0.24729976"
                           y3="2.15923"
                           yFract="0.25583294"
                           z3="4.17355"
                           zFract="0.18782853"/>
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                           xFract="0.26064692"
                           y3="1.90965"
                           yFract="0.22626185"
                           z3="8.68793"
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                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.53702"
                           xFract="0.53756161"
                           y3="4.37288"
                           yFract="0.51811374"
                           z3="9.36082"
                           zFract="0.42127903"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.34011"
                           xFract="0.75119787"
                           y3="4.22704"
                           yFract="0.50083412"
                           z3="4.2449"
                           zFract="0.1910396"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00238"
                           xFract="0.00028199"
                           y3="2.12141"
                           yFract="0.2513519"
                           z3="4.25012"
                           zFract="0.19127453"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23475"
                           xFract="0.50174763"
                           y3="6.32969"
                           yFract="0.74996327"
                           z3="4.19067"
                           zFract="0.18859901"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26559"
                           xFract="0.74236848"
                           y3="0.13881"
                           yFract="0.01644668"
                           z3="8.4635"
                           zFract="0.38089559"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32752"
                           xFract="0.74970616"
                           y3="6.31942"
                           yFract="0.74874645"
                           z3="6.47668"
                           zFract="0.29147975"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21675"
                           xFract="0.49961493"
                           y3="0.06997"
                           yFract="0.00829028"
                           z3="6.34614"
                           zFract="0.28560486"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.21464"
                           xFract="0.85481517"
                           y3="3.6050"
                           yFract="0.4271327"
                           z3="8.73986"
                           zFract="0.39333303"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13424"
                           xFract="0.25287204"
                           y3="6.40624"
                           yFract="0.75903318"
                           z3="6.37585"
                           zFract="0.28694194"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19544"
                           xFract="0.49709005"
                           y3="2.12977"
                           yFract="0.25234242"
                           z3="4.1884"
                           zFract="0.18849685"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31132"
                           xFract="0.74778673"
                           y3="2.16726"
                           yFract="0.25678436"
                           z3="6.34354"
                           zFract="0.28548785"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26888"
                           xFract="0.50579147"
                           y3="4.24135"
                           yFract="0.50252962"
                           z3="6.41336"
                           zFract="0.28863006"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02799"
                           xFract="-0.00331635"
                           y3="4.23851"
                           yFract="0.50219313"
                           z3="6.41949"
                           zFract="0.28890594"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1466"
                           xFract="-0.01736967"
                           y3="6.60287"
                           yFract="0.78233057"
                           z3="8.91969"
                           zFract="0.40142619"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.16633"
                           xFract="0.25667417"
                           y3="-0.02895"
                           yFract="-0.00343009"
                           z3="8.68957"
                           zFract="0.39106976"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09917"
                           xFract="0.24871682"
                           y3="0.0145"
                           yFract="0.00171801"
                           z3="4.17618"
                           zFract="0.18794689"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13373"
                           xFract="0.48977844"
                           y3="2.11149"
                           yFract="0.25017654"
                           z3="8.62757"
                           zFract="0.38827948"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15116"
                           xFract="0.25487678"
                           y3="2.1192"
                           yFract="0.25109005"
                           z3="6.38884"
                           zFract="0.28752655"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25133"
                           xFract="0.50371209"
                           y3="6.54684"
                           yFract="0.77569194"
                           z3="8.53875"
                           zFract="0.38428218"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.27209"
                           xFract="0.03223815"
                           y3="1.91467"
                           yFract="0.22685664"
                           z3="8.57365"
                           zFract="0.38585284"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.88888"
                           xFract="0.22380095"
                           y3="4.50177"
                           yFract="0.53338507"
                           z3="8.59318"
                           zFract="0.38673177"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3105"
                           xFract="0.74768957"
                           y3="0.00019"
                           yFract="0.00002251"
                           z3="4.26382"
                           zFract="0.19189109"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10156"
                           xFract="0.2490"
                           y3="4.21795"
                           yFract="0.49975711"
                           z3="4.27163"
                           zFract="0.19224257"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01555"
                           xFract="-0.00184242"
                           y3="6.30583"
                           yFract="0.74713626"
                           z3="4.25261"
                           zFract="0.19138659"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02096"
                           xFract="0.00248341"
                           y3="-0.0367"
                           yFract="-0.00434834"
                           z3="6.40125"
                           zFract="0.28808506"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02652"
                           xFract="0.00314218"
                           y3="2.13867"
                           yFract="0.25339692"
                           z3="6.3093"
                           zFract="0.28394689"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13399"
                           xFract="0.25284242"
                           y3="0.03119"
                           yFract="0.0036955"
                           z3="6.15111"
                           zFract="0.27682763"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.08861"
                           xFract="-0.01049882"
                           y3="0.01019"
                           yFract="0.00120735"
                           z3="4.24785"
                           zFract="0.19117237"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.28989"
                           xFract="-0.03434716"
                           y3="0.02885"
                           yFract="0.00341825"
                           z3="8.5282"
                           zFract="0.38380738"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08739"
                           xFract="0.24732109"
                           y3="2.15932"
                           yFract="0.2558436"
                           z3="4.16761"
                           zFract="0.18756121"/>
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                           x3="2.20205"
                           xFract="0.2609064"
                           y3="1.90686"
                           yFract="0.22593128"
                           z3="8.69567"
                           zFract="0.39134428"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49896801"
                           y3="2.17297"
                           yFract="0.2574609"
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                           zFract="0.27926688"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           y3="0.0462"
                           yFract="0.00547393"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.01856635"
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                           yFract="0.2500"
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                           yFract="0.25693365"
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                           xFract="0.72153555"
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                           yFract="0.25152014"
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                           yFract="0.7500"
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                           xFract="0.00223223"
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                           yFract="0.74653673"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24880806"
                           y3="4.2728"
                           yFract="0.50625592"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           yFract="0.56487559"
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                           xFract="0.2500"
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                           xFract="0.26269905"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.272">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.53752014"
                           y3="4.37283"
                           yFract="0.51810782"
                           z3="9.36173"
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                           y3="4.2271"
                           yFract="0.50084123"
                           z3="4.24574"
                           zFract="0.19107741"/>
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                           xFract="0.00029739"
                           y3="2.12164"
                           yFract="0.25137915"
                           z3="4.25014"
                           zFract="0.19127543"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23478"
                           xFract="0.50175118"
                           y3="6.32956"
                           yFract="0.74994787"
                           z3="4.19086"
                           zFract="0.18860756"/>
                     <atom elementType="Ni"
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                           x3="6.26138"
                           xFract="0.74186967"
                           y3="0.13982"
                           yFract="0.01656635"
                           z3="8.46269"
                           zFract="0.38085914"/>
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                           x3="6.32744"
                           xFract="0.74969668"
                           y3="6.31975"
                           yFract="0.74878555"
                           z3="6.47619"
                           zFract="0.2914577"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21671"
                           xFract="0.49961019"
                           y3="0.06994"
                           yFract="0.00828673"
                           z3="6.34601"
                           zFract="0.28559901"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.21386"
                           xFract="0.85472275"
                           y3="3.60245"
                           yFract="0.42683057"
                           z3="8.74469"
                           zFract="0.39355041"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13425"
                           xFract="0.25287322"
                           y3="6.40629"
                           yFract="0.7590391"
                           z3="6.37551"
                           zFract="0.28692664"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19541"
                           xFract="0.49708649"
                           y3="2.12996"
                           yFract="0.25236493"
                           z3="4.18798"
                           zFract="0.18847795"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31147"
                           xFract="0.7478045"
                           y3="2.16744"
                           yFract="0.25680569"
                           z3="6.34319"
                           zFract="0.2854721"/>
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                           x3="4.26892"
                           xFract="0.50579621"
                           y3="4.24164"
                           yFract="0.50256398"
                           z3="6.41335"
                           zFract="0.28862961"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.02868"
                           xFract="-0.0033981"
                           y3="4.23877"
                           yFract="0.50222393"
                           z3="6.4205"
                           zFract="0.2889514"/>
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                           x3="-0.14691"
                           xFract="-0.0174064"
                           y3="6.6023"
                           yFract="0.78226303"
                           z3="8.91983"
                           zFract="0.40143249"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.16673"
                           xFract="0.25672156"
                           y3="-0.0289"
                           yFract="-0.00342417"
                           z3="8.69018"
                           zFract="0.39109721"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.0991"
                           xFract="0.24870853"
                           y3="0.01457"
                           yFract="0.0017263"
                           z3="4.17624"
                           zFract="0.18794959"/>
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                           x3="4.13399"
                           xFract="0.48980924"
                           y3="2.11092"
                           yFract="0.250109"
                           z3="8.62752"
                           zFract="0.38827723"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15116"
                           xFract="0.25487678"
                           y3="2.1194"
                           yFract="0.25111374"
                           z3="6.38875"
                           zFract="0.2875225"/>
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                           x3="4.25149"
                           xFract="0.50373104"
                           y3="6.54686"
                           yFract="0.77569431"
                           z3="8.53833"
                           zFract="0.38426328"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.27439"
                           xFract="0.03251066"
                           y3="1.91403"
                           yFract="0.22678081"
                           z3="8.57491"
                           zFract="0.38590954"/>
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                           xFract="0.22378199"
                           y3="4.50202"
                           yFract="0.53341469"
                           z3="8.59339"
                           zFract="0.38674122"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74772156"
                           y3="0.00014"
                           yFract="0.00001659"
                           z3="4.26374"
                           zFract="0.19188749"/>
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                           xFract="0.2489763"
                           y3="4.21788"
                           yFract="0.49974882"
                           z3="4.2714"
                           zFract="0.19223222"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.74711019"
                           z3="4.25258"
                           zFract="0.19138524"/>
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                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a38 a67" order="S"/>
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                     <bond atomRefs2="a38 a62" order="S"/>
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                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
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                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.53354"
                           xFract="0.53714929"
                           y3="4.37235"
                           yFract="0.51805095"
                           z3="9.3699"
                           zFract="0.42168767"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3378"
                           xFract="0.75092417"
                           y3="4.22768"
                           yFract="0.50090995"
                           z3="4.2533"
                           zFract="0.19141764"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0037"
                           xFract="0.00043839"
                           y3="2.12369"
                           yFract="0.25162204"
                           z3="4.25024"
                           zFract="0.19127993"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23501"
                           xFract="0.50177844"
                           y3="6.32835"
                           yFract="0.7498045"
                           z3="4.1926"
                           zFract="0.18868587"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.22357"
                           xFract="0.73738981"
                           y3="0.14888"
                           yFract="0.01763981"
                           z3="8.45543"
                           zFract="0.3805324"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32666"
                           xFract="0.74960427"
                           y3="6.32263"
                           yFract="0.74912678"
                           z3="6.47175"
                           zFract="0.29125788"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21627"
                           xFract="0.49955806"
                           y3="0.06968"
                           yFract="0.00825592"
                           z3="6.34486"
                           zFract="0.28554725"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.20681"
                           xFract="0.85388744"
                           y3="3.57953"
                           yFract="0.42411493"
                           z3="8.78811"
                           zFract="0.3955045"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13438"
                           xFract="0.25288863"
                           y3="6.40667"
                           yFract="0.75908412"
                           z3="6.37247"
                           zFract="0.28678983"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19509"
                           xFract="0.49704858"
                           y3="2.13161"
                           yFract="0.25256043"
                           z3="4.18427"
                           zFract="0.18831098"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31287"
                           xFract="0.74797038"
                           y3="2.16903"
                           yFract="0.25699408"
                           z3="6.34004"
                           zFract="0.28533033"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26933"
                           xFract="0.50584479"
                           y3="4.24427"
                           yFract="0.50287559"
                           z3="6.41323"
                           zFract="0.28862421"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03489"
                           xFract="-0.00413389"
                           y3="4.24109"
                           yFract="0.50249882"
                           z3="6.42955"
                           zFract="0.28935869"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.14965"
                           xFract="-0.01773104"
                           y3="6.59715"
                           yFract="0.78165284"
                           z3="8.92109"
                           zFract="0.4014892"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17032"
                           xFract="0.25714692"
                           y3="-0.02846"
                           yFract="-0.00337204"
                           z3="8.69565"
                           zFract="0.39134338"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09855"
                           xFract="0.24864336"
                           y3="0.01521"
                           yFract="0.00180213"
                           z3="4.17679"
                           zFract="0.18797435"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.13638"
                           xFract="0.49009242"
                           y3="2.10586"
                           yFract="0.24950948"
                           z3="8.62707"
                           zFract="0.38825698"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15112"
                           xFract="0.25487204"
                           y3="2.12118"
                           yFract="0.25132464"
                           z3="6.38793"
                           zFract="0.2874856"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25302"
                           xFract="0.50391232"
                           y3="6.54703"
                           yFract="0.77571445"
                           z3="8.5345"
                           zFract="0.38409091"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.29511"
                           xFract="0.03496564"
                           y3="1.90823"
                           yFract="0.2260936"
                           z3="8.58624"
                           zFract="0.38641944"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.88731"
                           xFract="0.22361493"
                           y3="4.50422"
                           yFract="0.53367536"
                           z3="8.59522"
                           zFract="0.38682358"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31316"
                           xFract="0.74800474"
                           y3="-0.00029"
                           yFract="-0.00003436"
                           z3="4.26306"
                           zFract="0.19185689"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09954"
                           xFract="0.24876066"
                           y3="4.21725"
                           yFract="0.49967417"
                           z3="4.26928"
                           zFract="0.19213681"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01803"
                           xFract="-0.00213626"
                           y3="6.30362"
                           yFract="0.74687441"
                           z3="4.25237"
                           zFract="0.19137579"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02074"
                           xFract="0.00245735"
                           y3="-0.03632"
                           yFract="-0.00430332"
                           z3="6.39819"
                           zFract="0.28794734"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03126"
                           xFract="0.00370379"
                           y3="2.14471"
                           yFract="0.25411256"
                           z3="6.31132"
                           zFract="0.2840378"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13402"
                           xFract="0.25284597"
                           y3="0.03385"
                           yFract="0.00401066"
                           z3="6.15317"
                           zFract="0.27692034"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.01020853"
                           y3="0.01179"
                           yFract="0.00139692"
                           z3="4.25196"
                           zFract="0.19135734"/>
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                           xFract="-0.03294431"
                           y3="0.03386"
                           yFract="0.00401185"
                           z3="8.52761"
                           zFract="0.38378083"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24738389"
                           y3="2.1589"
                           yFract="0.25579384"
                           z3="4.15919"
                           zFract="0.18718227"/>
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                           y3="1.90032"
                           yFract="0.2251564"
                           z3="8.70903"
                           zFract="0.39194554"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.49856161"
                           y3="2.17309"
                           yFract="0.25747512"
                           z3="6.20552"
                           zFract="0.27927633"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74606517"
                           y3="0.05101"
                           yFract="0.00604384"
                           z3="6.37257"
                           zFract="0.28679433"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50694076"
                           y3="0.01163"
                           yFract="0.00137796"
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                           zFract="0.19056841"/>
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                           xFract="0.51504384"
                           y3="0.15329"
                           yFract="0.01816232"
                           z3="8.40486"
                           zFract="0.37825653"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
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                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.276">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.53388"
                           xFract="0.53718957"
                           y3="4.3730"
                           yFract="0.51812796"
                           z3="9.37585"
                           zFract="0.42195545"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33638"
                           xFract="0.75075592"
                           y3="4.22786"
                           yFract="0.50093128"
                           z3="4.25641"
                           zFract="0.19155761"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00442"
                           xFract="0.0005237"
                           y3="2.12504"
                           yFract="0.25178199"
                           z3="4.25079"
                           zFract="0.19130468"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23466"
                           xFract="0.50173697"
                           y3="6.32782"
                           yFract="0.74974171"
                           z3="4.19313"
                           zFract="0.18870972"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2197"
                           xFract="0.73693128"
                           y3="0.15226"
                           yFract="0.01804028"
                           z3="8.45198"
                           zFract="0.38037714"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32613"
                           xFract="0.74954147"
                           y3="6.32496"
                           yFract="0.74940284"
                           z3="6.46929"
                           zFract="0.29114716"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21511"
                           xFract="0.49942062"
                           y3="0.06921"
                           yFract="0.00820024"
                           z3="6.3430"
                           zFract="0.28546355"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.2055"
                           xFract="0.85373223"
                           y3="3.57012"
                           yFract="0.4230"
                           z3="8.8142"
                           zFract="0.39667867"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1340"
                           xFract="0.2528436"
                           y3="6.40664"
                           yFract="0.75908057"
                           z3="6.37062"
                           zFract="0.28670657"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19494"
                           xFract="0.49703081"
                           y3="2.13237"
                           yFract="0.25265047"
                           z3="4.18264"
                           zFract="0.18823762"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31398"
                           xFract="0.7481019"
                           y3="2.16973"
                           yFract="0.25707701"
                           z3="6.33716"
                           zFract="0.28520072"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2689"
                           xFract="0.50579384"
                           y3="4.24572"
                           yFract="0.50304739"
                           z3="6.41319"
                           zFract="0.28862241"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.03728"
                           xFract="-0.00441706"
                           y3="4.24277"
                           yFract="0.50269787"
                           z3="6.43353"
                           zFract="0.2895378"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1528"
                           xFract="-0.01810427"
                           y3="6.59434"
                           yFract="0.78131991"
                           z3="8.92103"
                           zFract="0.4014865"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17197"
                           xFract="0.25734242"
                           y3="-0.03008"
                           yFract="-0.00356398"
                           z3="8.69817"
                           zFract="0.3914568"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09818"
                           xFract="0.24859953"
                           y3="0.01547"
                           yFract="0.00183294"
                           z3="4.17724"
                           zFract="0.1879946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1389"
                           xFract="0.490391"
                           y3="2.10495"
                           yFract="0.24940166"
                           z3="8.62668"
                           zFract="0.38823942"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15112"
                           xFract="0.25487204"
                           y3="2.12233"
                           yFract="0.2514609"
                           z3="6.38728"
                           zFract="0.28745635"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25348"
                           xFract="0.50396682"
                           y3="6.54588"
                           yFract="0.7755782"
                           z3="8.53208"
                           zFract="0.383982"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.30392"
                           xFract="0.03600948"
                           y3="1.90592"
                           yFract="0.22581991"
                           z3="8.59193"
                           zFract="0.38667552"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.88795"
                           xFract="0.22369076"
                           y3="4.50598"
                           yFract="0.53388389"
                           z3="8.59648"
                           zFract="0.38688029"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31434"
                           xFract="0.74814455"
                           y3="-0.00048"
                           yFract="-0.00005687"
                           z3="4.26255"
                           zFract="0.19183393"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0982"
                           xFract="0.2486019"
                           y3="4.21692"
                           yFract="0.49963507"
                           z3="4.26796"
                           zFract="0.19207741"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.01961"
                           xFract="-0.00232346"
                           y3="6.30245"
                           yFract="0.74673578"
                           z3="4.25226"
                           zFract="0.19137084"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02048"
                           xFract="0.00242654"
                           y3="-0.03607"
                           yFract="-0.0042737"
                           z3="6.3983"
                           zFract="0.2879523"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03317"
                           xFract="0.00393009"
                           y3="2.14861"
                           yFract="0.25457464"
                           z3="6.3131"
                           zFract="0.28411791"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13416"
                           xFract="0.25286256"
                           y3="0.0349"
                           yFract="0.00413507"
                           z3="6.15412"
                           zFract="0.2769631"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.0852"
                           xFract="-0.01009479"
                           y3="0.01276"
                           yFract="0.00151185"
                           z3="4.25472"
                           zFract="0.19148155"/>
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                           id="a48"
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                           xFract="-0.03291469"
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                           yFract="0.00408768"
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                           zFract="0.38374797"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.277">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.53752133"
                           y3="4.37521"
                           yFract="0.51838981"
                           z3="9.38914"
                           zFract="0.42255356"/>
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                           xFract="0.750391"
                           y3="4.22806"
                           yFract="0.50095498"
                           z3="4.2615"
                           zFract="0.19178668"/>
                     <atom elementType="Ni"
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                           x3="0.00593"
                           xFract="0.00070261"
                           y3="2.12794"
                           yFract="0.25212559"
                           z3="4.25236"
                           zFract="0.19137534"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23346"
                           xFract="0.50159479"
                           y3="6.32689"
                           yFract="0.74963152"
                           z3="4.19376"
                           zFract="0.18873807"/>
                     <atom elementType="Ni"
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                           x3="6.22927"
                           xFract="0.73806517"
                           y3="0.15733"
                           yFract="0.018641"
                           z3="8.44567"
                           zFract="0.38009316"/>
                     <atom elementType="Ni"
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                           x3="6.3250"
                           xFract="0.74940758"
                           y3="6.33034"
                           yFract="0.75004028"
                           z3="6.46438"
                           zFract="0.29092619"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21187"
                           xFract="0.49903673"
                           y3="0.06796"
                           yFract="0.00805213"
                           z3="6.33806"
                           zFract="0.28524122"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.2055"
                           xFract="0.85373223"
                           y3="3.55474"
                           yFract="0.42117773"
                           z3="8.86814"
                           zFract="0.39910621"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13277"
                           xFract="0.25269787"
                           y3="6.4063"
                           yFract="0.75904028"
                           z3="6.36678"
                           zFract="0.28653375"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19463"
                           xFract="0.49699408"
                           y3="2.13374"
                           yFract="0.2528128"
                           z3="4.17982"
                           zFract="0.18811071"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31652"
                           xFract="0.74840284"
                           y3="2.17093"
                           yFract="0.25721919"
                           z3="6.33028"
                           zFract="0.28489109"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26738"
                           xFract="0.50561374"
                           y3="4.2486"
                           yFract="0.50338863"
                           z3="6.41313"
                           zFract="0.28861971"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04096"
                           xFract="-0.00485308"
                           y3="4.24651"
                           yFract="0.503141"
                           z3="6.4404"
                           zFract="0.28984698"/>
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                           id="a23"
                           x3="-0.16072"
                           xFract="-0.01904265"
                           y3="6.5888"
                           yFract="0.78066351"
                           z3="8.92014"
                           zFract="0.40144644"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="2.17489"
                           xFract="0.25768839"
                           y3="-0.0352"
                           yFract="-0.00417062"
                           z3="8.70268"
                           zFract="0.39165977"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.0974"
                           xFract="0.24850711"
                           y3="0.01592"
                           yFract="0.00188626"
                           z3="4.17827"
                           zFract="0.18804095"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1451"
                           xFract="0.49112559"
                           y3="2.10504"
                           yFract="0.24941232"
                           z3="8.62576"
                           zFract="0.38819802"/>
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                           id="a29"
                           x3="2.15114"
                           xFract="0.25487441"
                           y3="2.12479"
                           yFract="0.25175237"
                           z3="6.3858"
                           zFract="0.28738974"/>
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                           id="a30"
                           x3="4.25402"
                           xFract="0.50403081"
                           y3="6.54235"
                           yFract="0.77515995"
                           z3="8.52696"
                           zFract="0.38375158"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.31875"
                           xFract="0.03776659"
                           y3="1.90222"
                           yFract="0.22538152"
                           z3="8.60266"
                           zFract="0.38715842"/>
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                           id="a33"
                           x3="1.89067"
                           xFract="0.22401303"
                           y3="4.5100"
                           yFract="0.53436019"
                           z3="8.59926"
                           zFract="0.3870054"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31655"
                           xFract="0.7484064"
                           y3="-0.00081"
                           yFract="-0.00009597"
                           z3="4.26141"
                           zFract="0.19178263"/>
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                           id="a36"
                           x3="2.09521"
                           xFract="0.24824763"
                           y3="4.21629"
                           yFract="0.49956043"
                           z3="4.26521"
                           zFract="0.19195365"/>
                     <atom elementType="Zn"
                           id="a37"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00273578"
                           y3="6.30004"
                           yFract="0.74645024"
                           z3="4.25203"
                           zFract="0.19136049"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.00234479"
                           y3="-0.03552"
                           yFract="-0.00420853"
                           z3="6.40018"
                           zFract="0.2880369"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.03653"
                           xFract="0.0043282"
                           y3="2.15727"
                           yFract="0.25560071"
                           z3="6.31744"
                           zFract="0.28431323"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13455"
                           xFract="0.25290877"
                           y3="0.03672"
                           yFract="0.00435071"
                           z3="6.15592"
                           zFract="0.2770441"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
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                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.279">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.52488"
                           xFract="0.53612322"
                           y3="4.37227"
                           yFract="0.51804147"
                           z3="9.3801"
                           zFract="0.42214671"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.33025"
                           xFract="0.75002962"
                           y3="4.22834"
                           yFract="0.50098815"
                           z3="4.26124"
                           zFract="0.19177498"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00708"
                           xFract="0.00083886"
                           y3="2.13064"
                           yFract="0.2524455"
                           z3="4.25437"
                           zFract="0.1914658"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.23148"
                           xFract="0.50136019"
                           y3="6.32659"
                           yFract="0.74959597"
                           z3="4.19324"
                           zFract="0.18871467"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.24789"
                           xFract="0.74027133"
                           y3="0.15872"
                           yFract="0.01880569"
                           z3="8.44191"
                           zFract="0.37992394"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32389"
                           xFract="0.74927607"
                           y3="6.33574"
                           yFract="0.75068009"
                           z3="6.46044"
                           zFract="0.29074887"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20853"
                           xFract="0.498641"
                           y3="0.06703"
                           yFract="0.00794194"
                           z3="6.33401"
                           zFract="0.28505896"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.20813"
                           xFract="0.85404384"
                           y3="3.54045"
                           yFract="0.4194846"
                           z3="8.91571"
                           zFract="0.40124707"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.13091"
                           xFract="0.25247749"
                           y3="6.40585"
                           yFract="0.75898697"
                           z3="6.36378"
                           zFract="0.28639874"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19435"
                           xFract="0.4969609"
                           y3="2.13458"
                           yFract="0.25291232"
                           z3="4.17894"
                           zFract="0.18807111"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31922"
                           xFract="0.74872275"
                           y3="2.17331"
                           yFract="0.25750118"
                           z3="6.32531"
                           zFract="0.28466742"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26546"
                           xFract="0.50538626"
                           y3="4.25063"
                           yFract="0.50362915"
                           z3="6.41234"
                           zFract="0.28858416"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.04349"
                           xFract="-0.00515284"
                           y3="4.24999"
                           yFract="0.50355332"
                           z3="6.44582"
                           zFract="0.29009091"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.16984"
                           xFract="-0.02012322"
                           y3="6.58276"
                           yFract="0.77994787"
                           z3="8.91837"
                           zFract="0.40136679"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17764"
                           xFract="0.25801422"
                           y3="-0.0413"
                           yFract="-0.00489336"
                           z3="8.70641"
                           zFract="0.39182763"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09666"
                           xFract="0.24841943"
                           y3="0.01621"
                           yFract="0.00192062"
                           z3="4.17917"
                           zFract="0.18808146"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.15163"
                           xFract="0.49189929"
                           y3="2.10654"
                           yFract="0.24959005"
                           z3="8.62474"
                           zFract="0.38815212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15121"
                           xFract="0.2548827"
                           y3="2.12713"
                           yFract="0.25202962"
                           z3="6.38466"
                           zFract="0.28733843"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2548"
                           xFract="0.50412322"
                           y3="6.53874"
                           yFract="0.77473223"
                           z3="8.52265"
                           zFract="0.38355761"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.32783"
                           xFract="0.03884242"
                           y3="1.90034"
                           yFract="0.22515877"
                           z3="8.61124"
                           zFract="0.38754455"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.89327"
                           xFract="0.22432109"
                           y3="4.51409"
                           yFract="0.53484479"
                           z3="8.60182"
                           zFract="0.38712061"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31804"
                           xFract="0.74858294"
                           y3="-0.00088"
                           yFract="-0.00010427"
                           z3="4.26025"
                           zFract="0.19173042"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09214"
                           xFract="0.24788389"
                           y3="4.2160"
                           yFract="0.49952607"
                           z3="4.26298"
                           zFract="0.19185329"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.02632"
                           xFract="-0.00311848"
                           y3="6.29808"
                           yFract="0.74621801"
                           z3="4.25206"
                           zFract="0.19136184"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01945"
                           xFract="0.0023045"
                           y3="-0.03469"
                           yFract="-0.00411019"
                           z3="6.40338"
                           zFract="0.28818092"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03852"
                           xFract="0.00456398"
                           y3="2.16562"
                           yFract="0.25659005"
                           z3="6.3226"
                           zFract="0.28454545"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13453"
                           xFract="0.2529064"
                           y3="0.03805"
                           yFract="0.00450829"
                           z3="6.15715"
                           zFract="0.27709946"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.08294"
                           xFract="-0.00982701"
                           y3="0.01644"
                           yFract="0.00194787"
                           z3="4.26674"
                           zFract="0.1920225"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.29057"
                           xFract="-0.03442773"
                           y3="0.03118"
                           yFract="0.00369431"
                           z3="8.52273"
                           zFract="0.38356121"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24747512"
                           y3="2.15691"
                           yFract="0.25555806"
                           z3="4.14636"
                           zFract="0.18660486"/>
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                           xFract="0.26412204"
                           y3="1.88674"
                           yFract="0.22354739"
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                           zFract="0.39341809"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49852607"
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                           yFract="0.25776659"
                           z3="6.21075"
                           zFract="0.2795117"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74497986"
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                           yFract="0.00740166"
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                           zFract="0.28700405"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00156517"
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                           xFract="0.51383886"
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                           yFract="0.01769431"
                           z3="8.40594"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75080332"
                           y3="2.16057"
                           yFract="0.25599171"
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                           xFract="0.72580095"
                           y3="2.15903"
                           yFract="0.25580924"
                           z3="8.46794"
                           zFract="0.38109541"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="0.01689"
                           xFract="0.00200118"
                           y3="6.29622"
                           yFract="0.74599763"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.08129"
                           xFract="0.24659834"
                           y3="4.27032"
                           yFract="0.50596209"
                           z3="6.51069"
                           zFract="0.29301035"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00266706"
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                           yFract="0.49812559"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.280">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.3726"
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                           z3="9.38112"
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                           yFract="0.50101066"
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                           xFract="0.5000"
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                           yFract="0.5000"
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                           yFract="0.01872156"
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                           y3="6.33692"
                           yFract="0.75081991"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.06711"
                           yFract="0.00795142"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="3.53607"
                           yFract="0.41896564"
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                           zFract="0.40155626"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.40579"
                           yFract="0.75897986"
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                           zFract="0.28638839"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.13454"
                           yFract="0.25290758"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="2.1100"
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                           y3="2.17484"
                           yFract="0.25768246"
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                           y3="4.25071"
                           yFract="0.50363863"
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                           yFract="0.50362085"
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                           zFract="0.29015977"/>
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                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           y3="0.01623"
                           yFract="0.00192299"
                           z3="4.1793"
                           zFract="0.18808731"/>
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                           xFract="0.49208886"
                           y3="2.10716"
                           yFract="0.24966351"
                           z3="8.62475"
                           zFract="0.38815257"/>
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                           xFract="0.25489218"
                           y3="2.12758"
                           yFract="0.25208294"
                           z3="6.38471"
                           zFract="0.28734068"/>
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                           xFract="0.50417536"
                           y3="6.53856"
                           yFract="0.7747109"
                           z3="8.52193"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.03891588"
                           y3="1.90041"
                           yFract="0.22516706"
                           z3="8.61251"
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                           y3="4.51486"
                           yFract="0.53493602"
                           z3="8.60233"
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                           xFract="0.0000"
                           y3="0.0000"
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                     <bond atomRefs2="a41 a69" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.52816"
                           xFract="0.53651185"
                           y3="4.37559"
                           yFract="0.51843483"
                           z3="9.39028"
                           zFract="0.42260486"/>
                     <atom elementType="Ni"
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                           x3="6.32277"
                           xFract="0.74914336"
                           y3="4.23029"
                           yFract="0.50121919"
                           z3="4.22719"
                           zFract="0.19024257"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00839"
                           xFract="0.00099408"
                           y3="2.13574"
                           yFract="0.25304976"
                           z3="4.26088"
                           zFract="0.19175878"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22393"
                           xFract="0.50046564"
                           y3="6.32877"
                           yFract="0.74985427"
                           z3="4.18785"
                           zFract="0.1884721"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2659"
                           xFract="0.74240521"
                           y3="0.15163"
                           yFract="0.01796564"
                           z3="8.44435"
                           zFract="0.38003375"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3202"
                           xFract="0.74883886"
                           y3="6.34753"
                           yFract="0.75207701"
                           z3="6.45571"
                           zFract="0.290536"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20324"
                           xFract="0.49801422"
                           y3="0.06789"
                           yFract="0.00804384"
                           z3="6.33453"
                           zFract="0.28508236"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.21877"
                           xFract="0.8553045"
                           y3="3.4966"
                           yFract="0.4142891"
                           z3="8.98432"
                           zFract="0.40433483"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12359"
                           xFract="0.25161019"
                           y3="6.40531"
                           yFract="0.75892299"
                           z3="6.36143"
                           zFract="0.28629298"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19342"
                           xFract="0.49685071"
                           y3="2.13415"
                           yFract="0.25286137"
                           z3="4.18511"
                           zFract="0.18834878"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3277"
                           xFract="0.74972749"
                           y3="2.18865"
                           yFract="0.25931872"
                           z3="6.33403"
                           zFract="0.28505986"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2601"
                           xFract="0.50475118"
                           y3="4.2514"
                           yFract="0.50372038"
                           z3="6.4088"
                           zFract="0.28842484"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05041"
                           xFract="-0.00597275"
                           y3="4.25568"
                           yFract="0.50422749"
                           z3="6.46111"
                           zFract="0.29077903"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19646"
                           xFract="-0.02327725"
                           y3="6.56218"
                           yFract="0.77750948"
                           z3="8.91099"
                           zFract="0.40103465"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1854"
                           xFract="0.25893365"
                           y3="-0.0532"
                           yFract="-0.00630332"
                           z3="8.71425"
                           zFract="0.39218047"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0948"
                           xFract="0.24819905"
                           y3="0.01642"
                           yFract="0.0019455"
                           z3="4.18049"
                           zFract="0.18814086"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16768"
                           xFract="0.49380095"
                           y3="2.1127"
                           yFract="0.25031991"
                           z3="8.62481"
                           zFract="0.38815527"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15195"
                           xFract="0.25497038"
                           y3="2.13162"
                           yFract="0.25256161"
                           z3="6.38515"
                           zFract="0.28736049"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25925"
                           xFract="0.50465047"
                           y3="6.53697"
                           yFract="0.77452251"
                           z3="8.51547"
                           zFract="0.38323447"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.33401"
                           xFract="0.03957464"
                           y3="1.90109"
                           yFract="0.22524763"
                           z3="8.62395"
                           zFract="0.38811656"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9002"
                           xFract="0.22514218"
                           y3="4.52187"
                           yFract="0.53576659"
                           z3="8.60689"
                           zFract="0.38734878"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31883"
                           xFract="0.74867654"
                           y3="0.00045"
                           yFract="0.00005332"
                           z3="4.25802"
                           zFract="0.19163006"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08488"
                           xFract="0.2470237"
                           y3="4.21685"
                           yFract="0.49962678"
                           z3="4.25976"
                           zFract="0.19170837"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03237"
                           xFract="-0.00383531"
                           y3="6.29605"
                           yFract="0.74597749"
                           z3="4.25369"
                           zFract="0.19143519"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02174"
                           xFract="0.00257583"
                           y3="-0.03122"
                           yFract="-0.00369905"
                           z3="6.41293"
                           zFract="0.28861071"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.03788"
                           xFract="0.00448815"
                           y3="2.18381"
                           yFract="0.25874526"
                           z3="6.34023"
                           zFract="0.28533888"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13157"
                           xFract="0.25255569"
                           y3="0.04137"
                           yFract="0.00490166"
                           z3="6.15818"
                           zFract="0.27714581"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.08518"
                           xFract="-0.01009242"
                           y3="0.01775"
                           yFract="0.00210308"
                           z3="4.2779"
                           zFract="0.19252475"/>
                     <atom elementType="O"
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                           x3="-0.29352"
                           xFract="-0.03477725"
                           y3="0.0190"
                           yFract="0.00225118"
                           z3="8.51779"
                           zFract="0.38333888"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08777"
                           xFract="0.24736611"
                           y3="2.15356"
                           yFract="0.25516114"
                           z3="4.14482"
                           zFract="0.18653555"/>
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                           x3="2.25173"
                           xFract="0.26679265"
                           y3="1.87771"
                           yFract="0.22247749"
                           z3="8.76811"
                           zFract="0.39460441"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.21349"
                           xFract="0.49922867"
                           y3="2.18387"
                           yFract="0.25875237"
                           z3="6.21475"
                           zFract="0.27969172"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.28244"
                           xFract="0.74436493"
                           y3="0.07049"
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                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.284">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.52595"
                           xFract="0.53625"
                           y3="4.37454"
                           yFract="0.51831043"
                           z3="9.38532"
                           zFract="0.42238164"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32359"
                           xFract="0.74924052"
                           y3="4.23032"
                           yFract="0.50122275"
                           z3="4.22893"
                           zFract="0.19032088"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00781"
                           xFract="0.00092536"
                           y3="2.13487"
                           yFract="0.25294668"
                           z3="4.26058"
                           zFract="0.19174527"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22509"
                           xFract="0.50060308"
                           y3="6.32866"
                           yFract="0.74984123"
                           z3="4.1888"
                           zFract="0.18851485"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.25554"
                           xFract="0.74117773"
                           y3="0.15326"
                           yFract="0.01815877"
                           z3="8.44498"
                           zFract="0.38006211"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32038"
                           xFract="0.74886019"
                           y3="6.34541"
                           yFract="0.75182583"
                           z3="6.45528"
                           zFract="0.29051665"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20478"
                           xFract="0.49819668"
                           y3="0.06858"
                           yFract="0.00812559"
                           z3="6.33575"
                           zFract="0.28513726"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.21897"
                           xFract="0.8553282"
                           y3="3.50538"
                           yFract="0.41532938"
                           z3="8.97393"
                           zFract="0.40386724"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12419"
                           xFract="0.25168128"
                           y3="6.40544"
                           yFract="0.75893839"
                           z3="6.3623"
                           zFract="0.28633213"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19358"
                           xFract="0.49686967"
                           y3="2.13384"
                           yFract="0.25282464"
                           z3="4.18504"
                           zFract="0.18834563"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32656"
                           xFract="0.74959242"
                           y3="2.18756"
                           yFract="0.25918957"
                           z3="6.33478"
                           zFract="0.28509361"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26093"
                           xFract="0.50484953"
                           y3="4.25134"
                           yFract="0.50371327"
                           z3="6.40833"
                           zFract="0.28840369"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05012"
                           xFract="-0.00593839"
                           y3="4.25533"
                           yFract="0.50418602"
                           z3="6.45969"
                           zFract="0.29071512"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19395"
                           xFract="-0.02297986"
                           y3="6.56526"
                           yFract="0.77787441"
                           z3="8.91108"
                           zFract="0.4010387"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.18492"
                           xFract="0.25887678"
                           y3="-0.05022"
                           yFract="-0.00595024"
                           z3="8.71373"
                           zFract="0.39215707"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09479"
                           xFract="0.24819787"
                           y3="0.01638"
                           yFract="0.00194076"
                           z3="4.18007"
                           zFract="0.18812196"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16285"
                           xFract="0.49322867"
                           y3="2.11103"
                           yFract="0.25012204"
                           z3="8.62567"
                           zFract="0.38819397"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15209"
                           xFract="0.25498697"
                           y3="2.13116"
                           yFract="0.25250711"
                           z3="6.38602"
                           zFract="0.28739964"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25819"
                           xFract="0.50452488"
                           y3="6.53836"
                           yFract="0.7746872"
                           z3="8.51626"
                           zFract="0.38327003"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.33675"
                           xFract="0.03989929"
                           y3="1.89856"
                           yFract="0.22494787"
                           z3="8.62168"
                           zFract="0.3880144"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.89976"
                           xFract="0.22509005"
                           y3="4.52034"
                           yFract="0.53558531"
                           z3="8.60649"
                           zFract="0.38733078"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31853"
                           xFract="0.748641"
                           y3="0.00095"
                           yFract="0.00011256"
                           z3="4.2587"
                           zFract="0.19166067"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08568"
                           xFract="0.24711848"
                           y3="4.21674"
                           yFract="0.49961374"
                           z3="4.26048"
                           zFract="0.19174077"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03164"
                           xFract="-0.00374882"
                           y3="6.29664"
                           yFract="0.74604739"
                           z3="4.2538"
                           zFract="0.19144014"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02176"
                           xFract="0.0025782"
                           y3="-0.0312"
                           yFract="-0.00369668"
                           z3="6.41168"
                           zFract="0.28855446"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03736"
                           xFract="0.00442654"
                           y3="2.18177"
                           yFract="0.25850355"
                           z3="6.33935"
                           zFract="0.28529928"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13163"
                           xFract="0.2525628"
                           y3="0.04134"
                           yFract="0.0048981"
                           z3="6.15805"
                           zFract="0.27713996"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.0854"
                           xFract="-0.01011848"
                           y3="0.01764"
                           yFract="0.00209005"
                           z3="4.27664"
                           zFract="0.19246805"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.28866"
                           xFract="-0.03420142"
                           y3="0.02021"
                           yFract="0.00239455"
                           z3="8.51877"
                           zFract="0.38338299"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08758"
                           xFract="0.2473436"
                           y3="2.15371"
                           yFract="0.25517891"
                           z3="4.1459"
                           zFract="0.18658416"/>
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                           xFract="0.26627844"
                           y3="1.87779"
                           yFract="0.22248697"
                           z3="8.7651"
                           zFract="0.39446895"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.499141"
                           y3="2.1831"
                           yFract="0.25866114"
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                           zFract="0.27966787"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.285">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.53596564"
                           y3="4.37456"
                           yFract="0.5183128"
                           z3="9.38183"
                           zFract="0.42222457"/>
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                           xFract="0.74885308"
                           y3="4.23168"
                           yFract="0.50138389"
                           z3="4.20992"
                           zFract="0.18946535"/>
                     <atom elementType="Ni"
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                           x3="0.00749"
                           xFract="0.00088744"
                           y3="2.13646"
                           yFract="0.25313507"
                           z3="4.26428"
                           zFract="0.19191179"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22247"
                           xFract="0.50029265"
                           y3="6.32988"
                           yFract="0.74998578"
                           z3="4.18718"
                           zFract="0.18844194"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.24608"
                           xFract="0.74005687"
                           y3="0.15191"
                           yFract="0.01799882"
                           z3="8.4479"
                           zFract="0.38019352"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31831"
                           xFract="0.74861493"
                           y3="6.34884"
                           yFract="0.75223223"
                           z3="6.45124"
                           zFract="0.29033483"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20444"
                           xFract="0.4981564"
                           y3="0.07059"
                           yFract="0.00836374"
                           z3="6.3386"
                           zFract="0.28526553"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.22644"
                           xFract="0.85621327"
                           y3="3.49441"
                           yFract="0.41402962"
                           z3="8.99801"
                           zFract="0.40495095"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12059"
                           xFract="0.25125474"
                           y3="6.40536"
                           yFract="0.75892891"
                           z3="6.36255"
                           zFract="0.28634338"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1933"
                           xFract="0.49683649"
                           y3="2.13293"
                           yFract="0.25271682"
                           z3="4.1890"
                           zFract="0.18852385"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32984"
                           xFract="0.74998104"
                           y3="2.19549"
                           yFract="0.26012915"
                           z3="6.34213"
                           zFract="0.28542439"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25907"
                           xFract="0.50462915"
                           y3="4.25173"
                           yFract="0.50375948"
                           z3="6.40502"
                           zFract="0.28825473"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.0541"
                           xFract="-0.00640995"
                           y3="4.25838"
                           yFract="0.50454739"
                           z3="6.4669"
                           zFract="0.2910396"/>
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                           id="a23"
                           x3="-0.20644"
                           xFract="-0.02445972"
                           y3="6.55795"
                           yFract="0.77700829"
                           z3="8.90636"
                           zFract="0.40082628"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="2.18908"
                           xFract="0.25936967"
                           y3="-0.05196"
                           yFract="-0.0061564"
                           z3="8.71786"
                           zFract="0.39234293"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09353"
                           xFract="0.24804858"
                           y3="0.01644"
                           yFract="0.00194787"
                           z3="4.18007"
                           zFract="0.18812196"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16352"
                           xFract="0.49330806"
                           y3="2.11167"
                           yFract="0.25019787"
                           z3="8.62751"
                           zFract="0.38827678"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15286"
                           xFract="0.2550782"
                           y3="2.13319"
                           yFract="0.25274763"
                           z3="6.38815"
                           zFract="0.2874955"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25896"
                           xFract="0.50461611"
                           y3="6.54005"
                           yFract="0.77488744"
                           z3="8.51312"
                           zFract="0.38312871"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.34651"
                           xFract="0.04105569"
                           y3="1.89381"
                           yFract="0.22438507"
                           z3="8.62544"
                           zFract="0.38818362"/>
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                           id="a33"
                           x3="1.90347"
                           xFract="0.22552962"
                           y3="4.52234"
                           yFract="0.53582227"
                           z3="8.60901"
                           zFract="0.38744419"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.31844"
                           xFract="0.74863033"
                           y3="0.00289"
                           yFract="0.00034242"
                           z3="4.25864"
                           zFract="0.19165797"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08252"
                           xFract="0.24674408"
                           y3="4.21707"
                           yFract="0.49965284"
                           z3="4.25982"
                           zFract="0.19171107"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00404502"
                           y3="6.29651"
                           yFract="0.74603199"
                           z3="4.25511"
                           zFract="0.1914991"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.02332"
                           xFract="0.00276303"
                           y3="-0.02887"
                           yFract="-0.00342062"
                           z3="6.41543"
                           zFract="0.28872322"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.03584"
                           xFract="0.00424645"
                           y3="2.18963"
                           yFract="0.25943483"
                           z3="6.34924"
                           zFract="0.28574437"/>
                     <atom elementType="O"
                           id="a44"
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                     <bond atomRefs2="a21 a64" order="S"/>
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                     <bond atomRefs2="a22 a63" order="S"/>
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                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
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                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
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                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.287">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.52888"
                           xFract="0.53659716"
                           y3="4.37647"
                           yFract="0.5185391"
                           z3="9.38806"
                           zFract="0.42250495"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32018"
                           xFract="0.74883649"
                           y3="4.2317"
                           yFract="0.50138626"
                           z3="4.20835"
                           zFract="0.18939469"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00708"
                           xFract="0.00083886"
                           y3="2.1365"
                           yFract="0.25313981"
                           z3="4.26526"
                           zFract="0.1919559"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22232"
                           xFract="0.50027488"
                           y3="6.33016"
                           yFract="0.75001896"
                           z3="4.1875"
                           zFract="0.18845635"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2462"
                           xFract="0.74007109"
                           y3="0.15216"
                           yFract="0.01802844"
                           z3="8.44864"
                           zFract="0.38022682"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31788"
                           xFract="0.74856398"
                           y3="6.34841"
                           yFract="0.75218128"
                           z3="6.44952"
                           zFract="0.29025743"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20501"
                           xFract="0.49822393"
                           y3="0.0715"
                           yFract="0.00847156"
                           z3="6.33896"
                           zFract="0.28528173"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.22672"
                           xFract="0.85624645"
                           y3="3.49369"
                           yFract="0.41394431"
                           z3="8.99926"
                           zFract="0.4050072"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12007"
                           xFract="0.25119313"
                           y3="6.40553"
                           yFract="0.75894905"
                           z3="6.3630"
                           zFract="0.28636364"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19335"
                           xFract="0.49684242"
                           y3="2.13258"
                           yFract="0.25267536"
                           z3="4.1895"
                           zFract="0.18854635"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33002"
                           xFract="0.75000237"
                           y3="2.19652"
                           yFract="0.26025118"
                           z3="6.34398"
                           zFract="0.28550765"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25931"
                           xFract="0.50465758"
                           y3="4.25214"
                           yFract="0.50380806"
                           z3="6.40401"
                           zFract="0.28820927"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05509"
                           xFract="-0.00652725"
                           y3="4.25921"
                           yFract="0.50464573"
                           z3="6.46776"
                           zFract="0.29107831"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.20817"
                           xFract="-0.02466469"
                           y3="6.55636"
                           yFract="0.77681991"
                           z3="8.90543"
                           zFract="0.40078443"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.19004"
                           xFract="0.25948341"
                           y3="-0.05191"
                           yFract="-0.00615047"
                           z3="8.71882"
                           zFract="0.39238614"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09318"
                           xFract="0.24800711"
                           y3="0.01649"
                           yFract="0.00195379"
                           z3="4.17996"
                           zFract="0.18811701"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1617"
                           xFract="0.49309242"
                           y3="2.11141"
                           yFract="0.25016706"
                           z3="8.62875"
                           zFract="0.38833258"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15307"
                           xFract="0.25510308"
                           y3="2.13357"
                           yFract="0.25279265"
                           z3="6.38909"
                           zFract="0.2875378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25864"
                           xFract="0.5045782"
                           y3="6.54039"
                           yFract="0.77492773"
                           z3="8.51253"
                           zFract="0.38310216"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.34964"
                           xFract="0.04142654"
                           y3="1.89109"
                           yFract="0.2240628"
                           z3="8.62542"
                           zFract="0.38818272"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.90431"
                           xFract="0.22562915"
                           y3="4.52217"
                           yFract="0.53580213"
                           z3="8.60971"
                           zFract="0.3874757"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31824"
                           xFract="0.74860664"
                           y3="0.0039"
                           yFract="0.00046209"
                           z3="4.25911"
                           zFract="0.19167912"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08212"
                           xFract="0.24669668"
                           y3="4.21694"
                           yFract="0.49963744"
                           z3="4.25992"
                           zFract="0.19171557"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03448"
                           xFract="-0.00408531"
                           y3="6.29675"
                           yFract="0.74606043"
                           z3="4.25542"
                           zFract="0.19151305"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02331"
                           xFract="0.00276185"
                           y3="-0.02816"
                           yFract="-0.00333649"
                           z3="6.41598"
                           zFract="0.28874797"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03543"
                           xFract="0.00419787"
                           y3="2.19066"
                           yFract="0.25955687"
                           z3="6.35107"
                           zFract="0.28582673"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12966"
                           xFract="0.25232938"
                           y3="0.0441"
                           yFract="0.00522512"
                           z3="6.15858"
                           zFract="0.27716382"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.08792"
                           xFract="-0.01041706"
                           y3="0.01847"
                           yFract="0.00218839"
                           z3="4.28209"
                           zFract="0.19271332"/>
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                           id="a48"
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                           xFract="-0.03309479"
                           y3="0.01433"
                           yFract="0.00169787"
                           z3="8.51742"
                           zFract="0.38332223"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24717417"
                           y3="2.15127"
                           yFract="0.25488981"
                           z3="4.14784"
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                           xFract="0.26700829"
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                           yFract="0.22165284"
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                           zFract="0.39506481"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49944313"
                           y3="2.18748"
                           yFract="0.25918009"
                           z3="6.21625"
                           zFract="0.27975923"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.00880095"
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                           xFract="0.5000"
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                           yFract="0.0000"
                           z3="0.0000"
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                           yFract="0.00172393"
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                           xFract="0.51592299"
                           y3="0.14905"
                           yFract="0.01765995"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75111256"
                           y3="2.16123"
                           yFract="0.25606991"
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                           xFract="0.72399289"
                           y3="2.14237"
                           yFract="0.25383531"
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                           zFract="0.38270072"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.00082464"
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                           z3="6.29695"
                           zFract="0.28339109"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <atom elementType="O"
                           id="a65"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.288">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.0000"
                           z3="0.0000"
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                           y3="2.13388"
                           yFract="0.25282938"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.290">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.53371"
                           xFract="0.53716943"
                           y3="4.37853"
                           yFract="0.51878318"
                           z3="9.38748"
                           zFract="0.42247885"/>
                     <atom elementType="Ni"
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                           x3="6.31908"
                           xFract="0.74870616"
                           y3="4.23183"
                           yFract="0.50140166"
                           z3="4.19845"
                           zFract="0.18894914"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00493"
                           xFract="0.00058412"
                           y3="2.13752"
                           yFract="0.25326066"
                           z3="4.27181"
                           zFract="0.19225068"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.22018"
                           xFract="0.50002133"
                           y3="6.33221"
                           yFract="0.75026185"
                           z3="4.18831"
                           zFract="0.1884928"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.25552"
                           xFract="0.74117536"
                           y3="0.15151"
                           yFract="0.01795142"
                           z3="8.45262"
                           zFract="0.38040594"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31497"
                           xFract="0.74821919"
                           y3="6.34718"
                           yFract="0.75203555"
                           z3="6.43867"
                           zFract="0.28976913"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20745"
                           xFract="0.49851303"
                           y3="0.07698"
                           yFract="0.00912085"
                           z3="6.34022"
                           zFract="0.28533843"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.23025"
                           xFract="0.85666469"
                           y3="3.48095"
                           yFract="0.41243483"
                           z3="9.01511"
                           zFract="0.40572052"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11628"
                           xFract="0.25074408"
                           y3="6.40674"
                           yFract="0.75909242"
                           z3="6.36507"
                           zFract="0.2864568"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19347"
                           xFract="0.49685664"
                           y3="2.13058"
                           yFract="0.25243839"
                           z3="4.19278"
                           zFract="0.18869397"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33173"
                           xFract="0.75020498"
                           y3="2.2039"
                           yFract="0.26112559"
                           z3="6.35573"
                           zFract="0.28603645"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26018"
                           xFract="0.50476066"
                           y3="4.25494"
                           yFract="0.50413981"
                           z3="6.39713"
                           zFract="0.28789964"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.06144"
                           xFract="-0.00727962"
                           y3="4.26463"
                           yFract="0.50528791"
                           z3="6.47426"
                           zFract="0.29137084"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.22111"
                           xFract="-0.02619787"
                           y3="6.54223"
                           yFract="0.77514573"
                           z3="8.89952"
                           zFract="0.40051845"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.19684"
                           xFract="0.2602891"
                           y3="-0.05458"
                           yFract="-0.00646682"
                           z3="8.72576"
                           zFract="0.39269847"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09076"
                           xFract="0.24772038"
                           y3="0.01687"
                           yFract="0.00199882"
                           z3="4.1796"
                           zFract="0.18810081"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1559"
                           xFract="0.49240521"
                           y3="2.11082"
                           yFract="0.25009716"
                           z3="8.63583"
                           zFract="0.38865122"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15423"
                           xFract="0.25524052"
                           y3="2.13654"
                           yFract="0.25314455"
                           z3="6.39438"
                           zFract="0.28777588"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.25799"
                           xFract="0.50450118"
                           y3="6.54111"
                           yFract="0.77501303"
                           z3="8.50791"
                           zFract="0.38289424"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.36583"
                           xFract="0.04334479"
                           y3="1.87669"
                           yFract="0.22235664"
                           z3="8.62708"
                           zFract="0.38825743"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.90812"
                           xFract="0.22608057"
                           y3="4.52277"
                           yFract="0.53587322"
                           z3="8.61481"
                           zFract="0.38770522"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3169"
                           xFract="0.74844787"
                           y3="0.01016"
                           yFract="0.00120379"
                           z3="4.26165"
                           zFract="0.19179343"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07888"
                           xFract="0.2463128"
                           y3="4.2161"
                           yFract="0.49953791"
                           z3="4.26016"
                           zFract="0.19172637"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03721"
                           xFract="-0.00440877"
                           y3="6.29797"
                           yFract="0.74620498"
                           z3="4.25726"
                           zFract="0.19159586"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02317"
                           xFract="0.00274526"
                           y3="-0.02352"
                           yFract="-0.00278673"
                           z3="6.42021"
                           zFract="0.28893834"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03269"
                           xFract="0.00387322"
                           y3="2.19953"
                           yFract="0.26060782"
                           z3="6.3647"
                           zFract="0.28644014"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12865"
                           xFract="0.25220972"
                           y3="0.04806"
                           yFract="0.00569431"
                           z3="6.15956"
                           zFract="0.27720792"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.09219"
                           xFract="-0.01092299"
                           y3="0.01993"
                           yFract="0.00236137"
                           z3="4.2875"
                           zFract="0.1929568"/>
                     <atom elementType="O"
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                           x3="-0.27431"
                           xFract="-0.03250118"
                           y3="0.00977"
                           yFract="0.00115758"
                           z3="8.51653"
                           zFract="0.38328218"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08338"
                           xFract="0.24684597"
                           y3="2.14788"
                           yFract="0.25448815"
                           z3="4.15204"
                           zFract="0.18686049"/>
                     <atom elementType="O"
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                           x3="2.25847"
                           xFract="0.26759123"
                           y3="1.8624"
                           yFract="0.22066351"
                           z3="8.79441"
                           zFract="0.39578803"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
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                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.54393"
                           xFract="0.53838033"
                           y3="4.3814"
                           yFract="0.51912322"
                           z3="9.38999"
                           zFract="0.42259181"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32081"
                           xFract="0.74891114"
                           y3="4.23103"
                           yFract="0.50130687"
                           z3="4.20808"
                           zFract="0.18938254"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00337"
                           xFract="0.00039929"
                           y3="2.13833"
                           yFract="0.25335664"
                           z3="4.27731"
                           zFract="0.1924982"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21684"
                           xFract="0.49962559"
                           y3="6.33422"
                           yFract="0.7505"
                           z3="4.18673"
                           zFract="0.18842169"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26783"
                           xFract="0.74263389"
                           y3="0.14665"
                           yFract="0.01737559"
                           z3="8.45337"
                           zFract="0.38043969"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31217"
                           xFract="0.74788744"
                           y3="6.34461"
                           yFract="0.75173104"
                           z3="6.42886"
                           zFract="0.28932763"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21013"
                           xFract="0.49883057"
                           y3="0.0817"
                           yFract="0.00968009"
                           z3="6.3397"
                           zFract="0.28531503"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.23864"
                           xFract="0.85765877"
                           y3="3.46785"
                           yFract="0.4108827"
                           z3="9.02157"
                           zFract="0.40601125"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11455"
                           xFract="0.2505391"
                           y3="6.4094"
                           yFract="0.75940758"
                           z3="6.36648"
                           zFract="0.28652025"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19306"
                           xFract="0.49680806"
                           y3="2.13009"
                           yFract="0.25238033"
                           z3="4.19233"
                           zFract="0.18867372"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33055"
                           xFract="0.75006517"
                           y3="2.20552"
                           yFract="0.26131754"
                           z3="6.36426"
                           zFract="0.28642034"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26173"
                           xFract="0.50494431"
                           y3="4.25886"
                           yFract="0.50460427"
                           z3="6.39178"
                           zFract="0.28765887"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.06508"
                           xFract="-0.0077109"
                           y3="4.26876"
                           yFract="0.50577725"
                           z3="6.47637"
                           zFract="0.2914658"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.22679"
                           xFract="-0.02687085"
                           y3="6.52295"
                           yFract="0.77286137"
                           z3="8.8977"
                           zFract="0.40043654"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.20388"
                           xFract="0.26112322"
                           y3="-0.0599"
                           yFract="-0.00709716"
                           z3="8.73325"
                           zFract="0.39303555"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08834"
                           xFract="0.24743365"
                           y3="0.01773"
                           yFract="0.00210071"
                           z3="4.18038"
                           zFract="0.18813591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.16464"
                           xFract="0.49344076"
                           y3="2.11056"
                           yFract="0.25006635"
                           z3="8.64344"
                           zFract="0.3889937"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15483"
                           xFract="0.25531161"
                           y3="2.13942"
                           yFract="0.25348578"
                           z3="6.39865"
                           zFract="0.28796805"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26046"
                           xFract="0.50479384"
                           y3="6.53894"
                           yFract="0.77475592"
                           z3="8.50341"
                           zFract="0.38269172"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.36832"
                           xFract="0.04363981"
                           y3="1.87038"
                           yFract="0.221609"
                           z3="8.62771"
                           zFract="0.38828578"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.90709"
                           xFract="0.22595853"
                           y3="4.52481"
                           yFract="0.53611493"
                           z3="8.62122"
                           zFract="0.3879937"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31479"
                           xFract="0.74819787"
                           y3="0.01684"
                           yFract="0.00199526"
                           z3="4.26459"
                           zFract="0.19192574"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0768"
                           xFract="0.24606635"
                           y3="4.21488"
                           yFract="0.49939336"
                           z3="4.26068"
                           zFract="0.19174977"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0388"
                           xFract="-0.00459716"
                           y3="6.29998"
                           yFract="0.74644313"
                           z3="4.25732"
                           zFract="0.19159856"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02138"
                           xFract="0.00253318"
                           y3="-0.01966"
                           yFract="-0.00232938"
                           z3="6.42102"
                           zFract="0.2889748"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03051"
                           xFract="0.00361493"
                           y3="2.2052"
                           yFract="0.26127962"
                           z3="6.37395"
                           zFract="0.28685644"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12858"
                           xFract="0.25220142"
                           y3="0.05145"
                           yFract="0.00609597"
                           z3="6.16083"
                           zFract="0.27726508"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.09717"
                           xFract="-0.01151303"
                           y3="0.02175"
                           yFract="0.00257701"
                           z3="4.29097"
                           zFract="0.19311296"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.27454"
                           xFract="-0.03252844"
                           y3="0.00079"
                           yFract="0.0000936"
                           z3="8.51754"
                           zFract="0.38332763"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24653555"
                           y3="2.14488"
                           yFract="0.2541327"
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                           zFract="0.18699955"/>
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                           xFract="0.26827488"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49981872"
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                           yFract="0.25981398"
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                           zFract="0.28006841"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.293">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.53845853"
                           y3="4.38149"
                           yFract="0.51913389"
                           z3="9.38847"
                           zFract="0.4225234"/>
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                           xFract="0.74893957"
                           y3="4.23099"
                           yFract="0.50130213"
                           z3="4.21005"
                           zFract="0.1894712"/>
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                           x3="0.00314"
                           xFract="0.00037204"
                           y3="2.13855"
                           yFract="0.2533827"
                           z3="4.27825"
                           zFract="0.1925405"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21621"
                           xFract="0.49955095"
                           y3="6.3346"
                           yFract="0.75054502"
                           z3="4.18618"
                           zFract="0.18839694"/>
                     <atom elementType="Ni"
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                           x3="6.26864"
                           xFract="0.74272986"
                           y3="0.1454"
                           yFract="0.01722749"
                           z3="8.45334"
                           zFract="0.38043834"/>
                     <atom elementType="Ni"
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                           x3="6.31165"
                           xFract="0.74782583"
                           y3="6.34436"
                           yFract="0.75170142"
                           z3="6.42725"
                           zFract="0.28925518"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21052"
                           xFract="0.49887678"
                           y3="0.08251"
                           yFract="0.00977607"
                           z3="6.33978"
                           zFract="0.28531863"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.24045"
                           xFract="0.85787322"
                           y3="3.46598"
                           yFract="0.41066114"
                           z3="9.02282"
                           zFract="0.40606751"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1143"
                           xFract="0.25050948"
                           y3="6.40997"
                           yFract="0.75947512"
                           z3="6.36673"
                           zFract="0.2865315"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19289"
                           xFract="0.49678791"
                           y3="2.13018"
                           yFract="0.252391"
                           z3="4.19222"
                           zFract="0.18866877"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="6.33019"
                           xFract="0.75002251"
                           y3="2.20566"
                           yFract="0.26133412"
                           z3="6.3658"
                           zFract="0.28648965"/>
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                           x3="4.26177"
                           xFract="0.50494905"
                           y3="4.25956"
                           yFract="0.5046872"
                           z3="6.39096"
                           zFract="0.28762196"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.06552"
                           xFract="-0.00776303"
                           y3="4.26945"
                           yFract="0.505859"
                           z3="6.47667"
                           zFract="0.2914793"/>
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                           xFract="-0.02697393"
                           y3="6.51973"
                           yFract="0.77247986"
                           z3="8.89744"
                           zFract="0.40042484"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.20519"
                           xFract="0.26127844"
                           y3="-0.06055"
                           yFract="-0.00717417"
                           z3="8.73482"
                           zFract="0.39310621"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.08789"
                           xFract="0.24738033"
                           y3="0.01795"
                           yFract="0.00212678"
                           z3="4.18062"
                           zFract="0.18814671"/>
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                           id="a28"
                           x3="4.16628"
                           xFract="0.49363507"
                           y3="2.11049"
                           yFract="0.25005806"
                           z3="8.64501"
                           zFract="0.38906436"/>
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                           id="a29"
                           x3="2.15496"
                           xFract="0.25532701"
                           y3="2.13998"
                           yFract="0.25355213"
                           z3="6.39953"
                           zFract="0.28800765"/>
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                           id="a30"
                           x3="4.26082"
                           xFract="0.50483649"
                           y3="6.53847"
                           yFract="0.77470024"
                           z3="8.50251"
                           zFract="0.38265122"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.36893"
                           xFract="0.04371209"
                           y3="1.86914"
                           yFract="0.22146209"
                           z3="8.62779"
                           zFract="0.38828938"/>
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                           x3="1.90692"
                           xFract="0.22593839"
                           y3="4.52515"
                           yFract="0.53615521"
                           z3="8.62247"
                           zFract="0.38804995"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74815047"
                           y3="0.01799"
                           yFract="0.00213152"
                           z3="4.26509"
                           zFract="0.19194824"/>
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                           xFract="0.24602488"
                           y3="4.21468"
                           yFract="0.49936967"
                           z3="4.26083"
                           zFract="0.19175653"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="-0.00462678"
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                           yFract="0.74649526"
                           z3="4.25725"
                           zFract="0.19159541"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00249645"
                           y3="-0.01906"
                           yFract="-0.00225829"
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                           zFract="0.28897705"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a21 a42" order="S"/>
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                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
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                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
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                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
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                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.295">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.5462"
                           xFract="0.53864929"
                           y3="4.38172"
                           yFract="0.51916114"
                           z3="9.3848"
                           zFract="0.42235824"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32163"
                           xFract="0.74900829"
                           y3="4.23091"
                           yFract="0.50129265"
                           z3="4.2148"
                           zFract="0.18968497"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00259"
                           xFract="0.00030687"
                           y3="2.13907"
                           yFract="0.25344431"
                           z3="4.28052"
                           zFract="0.19264266"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21467"
                           xFract="0.49936848"
                           y3="6.33552"
                           yFract="0.75065403"
                           z3="4.18487"
                           zFract="0.18833798"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27058"
                           xFract="0.74295972"
                           y3="0.1424"
                           yFract="0.01687204"
                           z3="8.45326"
                           zFract="0.38043474"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31042"
                           xFract="0.74768009"
                           y3="6.34374"
                           yFract="0.75162796"
                           z3="6.42335"
                           zFract="0.28907966"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21146"
                           xFract="0.49898815"
                           y3="0.08445"
                           yFract="0.01000592"
                           z3="6.33998"
                           zFract="0.28532763"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.24483"
                           xFract="0.85839218"
                           y3="3.46147"
                           yFract="0.41012678"
                           z3="9.02584"
                           zFract="0.40620342"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11369"
                           xFract="0.2504372"
                           y3="6.41134"
                           yFract="0.75963744"
                           z3="6.36732"
                           zFract="0.28655806"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.1925"
                           xFract="0.49674171"
                           y3="2.1304"
                           yFract="0.25241706"
                           z3="4.19196"
                           zFract="0.18865707"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3293"
                           xFract="0.74991706"
                           y3="2.2060"
                           yFract="0.26137441"
                           z3="6.36951"
                           zFract="0.28665662"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26187"
                           xFract="0.5049609"
                           y3="4.26126"
                           yFract="0.50488863"
                           z3="6.3890"
                           zFract="0.28753375"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.06658"
                           xFract="-0.00788863"
                           y3="4.27111"
                           yFract="0.50605569"
                           z3="6.47738"
                           zFract="0.29151125"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.22978"
                           xFract="-0.02722512"
                           y3="6.51196"
                           yFract="0.77155924"
                           z3="8.8968"
                           zFract="0.40039604"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.20836"
                           xFract="0.26165403"
                           y3="-0.06214"
                           yFract="-0.00736256"
                           z3="8.73863"
                           zFract="0.39327768"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08682"
                           xFract="0.24725355"
                           y3="0.01847"
                           yFract="0.00218839"
                           z3="4.18119"
                           zFract="0.18817237"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17025"
                           xFract="0.49410545"
                           y3="2.11033"
                           yFract="0.2500391"
                           z3="8.6488"
                           zFract="0.38923492"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15529"
                           xFract="0.25536611"
                           y3="2.14135"
                           yFract="0.25371445"
                           z3="6.40166"
                           zFract="0.28810351"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26168"
                           xFract="0.50493839"
                           y3="6.53733"
                           yFract="0.77456517"
                           z3="8.50035"
                           zFract="0.38255401"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.37039"
                           xFract="0.04388507"
                           y3="1.86615"
                           yFract="0.22110782"
                           z3="8.62799"
                           zFract="0.38829838"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.90653"
                           xFract="0.22589218"
                           y3="4.52599"
                           yFract="0.53625474"
                           z3="8.62549"
                           zFract="0.38818587"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31341"
                           xFract="0.74803436"
                           y3="0.02077"
                           yFract="0.0024609"
                           z3="4.26629"
                           zFract="0.19200225"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0756"
                           xFract="0.24592417"
                           y3="4.2142"
                           yFract="0.4993128"
                           z3="4.26119"
                           zFract="0.19177273"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03965"
                           xFract="-0.00469787"
                           y3="6.30148"
                           yFract="0.74662085"
                           z3="4.25707"
                           zFract="0.19158731"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02032"
                           xFract="0.00240758"
                           y3="-0.01761"
                           yFract="-0.00208649"
                           z3="6.42118"
                           zFract="0.288982"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02913"
                           xFract="0.00345142"
                           y3="2.20846"
                           yFract="0.26166588"
                           z3="6.37922"
                           zFract="0.28709361"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12844"
                           xFract="0.25218483"
                           y3="0.05373"
                           yFract="0.00636611"
                           z3="6.16177"
                           zFract="0.27730738"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.01193483"
                           y3="0.02301"
                           yFract="0.0027263"
                           z3="4.29286"
                           zFract="0.19319802"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.03233531"
                           y3="-0.00681"
                           yFract="-0.00080687"
                           z3="8.51868"
                           zFract="0.38337894"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24633886"
                           y3="2.1430"
                           yFract="0.25390995"
                           z3="4.15667"
                           zFract="0.18706886"/>
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                           xFract="0.26872986"
                           y3="1.85648"
                           yFract="0.21996209"
                           z3="8.82374"
                           zFract="0.39710801"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49991469"
                           y3="2.19422"
                           yFract="0.25997867"
                           z3="6.22508"
                           zFract="0.28015662"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74500829"
                           y3="0.08894"
                           yFract="0.01053791"
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                           zFract="0.28731413"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50791232"
                           y3="0.01999"
                           yFract="0.00236848"
                           z3="4.23755"
                           zFract="0.19070882"/>
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                           xFract="0.51632701"
                           y3="0.14682"
                           yFract="0.01739573"
                           z3="8.39805"
                           zFract="0.37795005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34257"
                           xFract="0.75148934"
                           y3="2.17988"
                           yFract="0.25827962"
                           z3="4.22578"
                           zFract="0.19017912"/>
                     <atom elementType="O"
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                           x3="6.12215"
                           xFract="0.72537322"
                           y3="2.13124"
                           yFract="0.25251659"
                           z3="8.53669"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           yFract="0.0000"
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                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.55066"
                           xFract="0.53917773"
                           y3="4.38291"
                           yFract="0.51930213"
                           z3="9.38437"
                           zFract="0.42233888"/>
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                           x3="6.32107"
                           xFract="0.74894194"
                           y3="4.23183"
                           yFract="0.50140166"
                           z3="4.21771"
                           zFract="0.18981593"/>
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                           xFract="0.00027844"
                           y3="2.13987"
                           yFract="0.2535391"
                           z3="4.28178"
                           zFract="0.19269937"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21366"
                           xFract="0.49924882"
                           y3="6.33647"
                           yFract="0.75076659"
                           z3="4.18247"
                           zFract="0.18822997"/>
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                           x3="6.26346"
                           xFract="0.74211611"
                           y3="0.13767"
                           yFract="0.01631161"
                           z3="8.45269"
                           zFract="0.38040909"/>
                     <atom elementType="Ni"
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                           x3="6.30957"
                           xFract="0.74757938"
                           y3="6.34518"
                           yFract="0.75179858"
                           z3="6.42166"
                           zFract="0.2890036"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21119"
                           xFract="0.49895616"
                           y3="0.08576"
                           yFract="0.01016114"
                           z3="6.34165"
                           zFract="0.28540279"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="7.24835"
                           xFract="0.85880924"
                           y3="3.46105"
                           yFract="0.41007701"
                           z3="9.02912"
                           zFract="0.40635104"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11347"
                           xFract="0.25041114"
                           y3="6.4129"
                           yFract="0.75982227"
                           z3="6.3678"
                           zFract="0.28657966"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.1916"
                           xFract="0.49663507"
                           y3="2.13183"
                           yFract="0.25258649"
                           z3="4.19224"
                           zFract="0.18866967"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74973104"
                           y3="2.20585"
                           yFract="0.26135664"
                           z3="6.37258"
                           zFract="0.28679478"/>
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                           x3="4.25985"
                           xFract="0.50472156"
                           y3="4.26224"
                           yFract="0.50500474"
                           z3="6.38908"
                           zFract="0.28753735"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.27195"
                           yFract="0.50615521"
                           z3="6.47776"
                           zFract="0.29152835"/>
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                           xFract="-0.02734716"
                           y3="6.50853"
                           yFract="0.77115284"
                           z3="8.8966"
                           zFract="0.40038704"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           z3="8.74311"
                           zFract="0.3934793"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24716706"
                           y3="0.01932"
                           yFract="0.0022891"
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                           zFract="0.18821737"/>
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                           xFract="0.49424408"
                           y3="2.11027"
                           yFract="0.25003199"
                           z3="8.65332"
                           zFract="0.38943834"/>
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                           xFract="0.25542891"
                           y3="2.14266"
                           yFract="0.25386967"
                           z3="6.40432"
                           zFract="0.28822322"/>
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                           xFract="0.50487678"
                           y3="6.53604"
                           yFract="0.77441232"
                           z3="8.49815"
                           zFract="0.382455"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.04437678"
                           y3="1.86139"
                           yFract="0.22054384"
                           z3="8.62796"
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                           xFract="0.22606043"
                           y3="4.52604"
                           yFract="0.53626066"
                           z3="8.62822"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.00264455"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.298">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="4.55735"
                           xFract="0.53997038"
                           y3="4.3847"
                           yFract="0.51951422"
                           z3="9.38371"
                           zFract="0.42230918"/>
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                           xFract="0.7488436"
                           y3="4.23321"
                           yFract="0.50156517"
                           z3="4.22209"
                           zFract="0.19001305"/>
                     <atom elementType="Ni"
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                           x3="0.0020"
                           xFract="0.00023697"
                           y3="2.14107"
                           yFract="0.25368128"
                           z3="4.28368"
                           zFract="0.19278488"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21214"
                           xFract="0.49906872"
                           y3="6.33789"
                           yFract="0.75093483"
                           z3="4.17887"
                           zFract="0.18806796"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.25278"
                           xFract="0.74085071"
                           y3="0.13058"
                           yFract="0.01547156"
                           z3="8.45185"
                           zFract="0.38037129"/>
                     <atom elementType="Ni"
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                           x3="6.3083"
                           xFract="0.74742891"
                           y3="6.34735"
                           yFract="0.75205569"
                           z3="6.41912"
                           zFract="0.28888929"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21079"
                           xFract="0.49890877"
                           y3="0.08771"
                           yFract="0.01039218"
                           z3="6.34416"
                           zFract="0.28551575"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.25362"
                           xFract="0.85943365"
                           y3="3.4604"
                           yFract="0.4100"
                           z3="9.03404"
                           zFract="0.40657246"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11314"
                           xFract="0.25037204"
                           y3="6.41524"
                           yFract="0.76009953"
                           z3="6.36852"
                           zFract="0.28661206"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19026"
                           xFract="0.4964763"
                           y3="2.13397"
                           yFract="0.25284005"
                           z3="4.19265"
                           zFract="0.18868812"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32537"
                           xFract="0.74945142"
                           y3="2.20564"
                           yFract="0.26133175"
                           z3="6.37718"
                           zFract="0.2870018"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25683"
                           xFract="0.50436374"
                           y3="4.26372"
                           yFract="0.50518009"
                           z3="6.38919"
                           zFract="0.2875423"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.0653"
                           xFract="-0.00773697"
                           y3="4.27321"
                           yFract="0.5063045"
                           z3="6.47833"
                           zFract="0.29155401"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.23236"
                           xFract="-0.02753081"
                           y3="6.50339"
                           yFract="0.77054384"
                           z3="8.8963"
                           zFract="0.40037354"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.21473"
                           xFract="0.26240877"
                           y3="-0.0595"
                           yFract="-0.00704976"
                           z3="8.74984"
                           zFract="0.39378218"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0850"
                           xFract="0.24703791"
                           y3="0.02059"
                           yFract="0.00243957"
                           z3="4.18367"
                           zFract="0.18828398"/>
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                           id="a28"
                           x3="4.17318"
                           xFract="0.49445261"
                           y3="2.11018"
                           yFract="0.25002133"
                           z3="8.6601"
                           zFract="0.38974347"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15661"
                           xFract="0.25552251"
                           y3="2.14461"
                           yFract="0.25410071"
                           z3="6.40833"
                           zFract="0.28840369"/>
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                           id="a30"
                           x3="4.26039"
                           xFract="0.50478555"
                           y3="6.5341"
                           yFract="0.77418246"
                           z3="8.49484"
                           zFract="0.38230603"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.38075"
                           xFract="0.04511256"
                           y3="1.85426"
                           yFract="0.21969905"
                           z3="8.62793"
                           zFract="0.38829568"/>
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                           id="a33"
                           x3="1.91007"
                           xFract="0.22631161"
                           y3="4.52611"
                           yFract="0.53626896"
                           z3="8.63232"
                           zFract="0.38849325"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31122"
                           xFract="0.74777488"
                           y3="0.02464"
                           yFract="0.00291943"
                           z3="4.26762"
                           zFract="0.19206211"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07414"
                           xFract="0.24575118"
                           y3="4.21419"
                           yFract="0.49931161"
                           z3="4.26298"
                           zFract="0.19185329"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00478199"
                           y3="6.30503"
                           yFract="0.74704147"
                           z3="4.25579"
                           zFract="0.1915297"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a40"
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                           xFract="0.00234716"
                           y3="-0.01688"
                           yFract="-0.0020"
                           z3="6.4211"
                           zFract="0.2889784"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02696"
                           xFract="0.00319431"
                           y3="2.21163"
                           yFract="0.26204147"
                           z3="6.38432"
                           zFract="0.28732313"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2520391"
                           y3="0.05751"
                           yFract="0.00681398"
                           z3="6.16425"
                           zFract="0.27741899"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01273104"
                           y3="0.02519"
                           yFract="0.0029846"
                           z3="4.29378"
                           zFract="0.19323942"/>
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                           xFract="-0.03104858"
                           y3="-0.02442"
                           yFract="-0.00289336"
                           z3="8.52183"
                           zFract="0.3835207"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25366114"
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                           x3="2.27512"
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                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.300">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.55363"
                           xFract="0.53952962"
                           y3="4.38371"
                           yFract="0.51939692"
                           z3="9.38344"
                           zFract="0.42229703"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32033"
                           xFract="0.74885427"
                           y3="4.23261"
                           yFract="0.50149408"
                           z3="4.21911"
                           zFract="0.18987894"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00209"
                           xFract="0.00024763"
                           y3="2.14043"
                           yFract="0.25360545"
                           z3="4.28234"
                           zFract="0.19272457"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2134"
                           xFract="0.49921801"
                           y3="6.33714"
                           yFract="0.75084597"
                           z3="4.18119"
                           zFract="0.18817237"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26144"
                           xFract="0.74187678"
                           y3="0.13419"
                           yFract="0.01589929"
                           z3="8.45265"
                           zFract="0.38040729"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30925"
                           xFract="0.74754147"
                           y3="6.34672"
                           yFract="0.75198104"
                           z3="6.42121"
                           zFract="0.28898335"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21049"
                           xFract="0.49887322"
                           y3="0.08646"
                           yFract="0.01024408"
                           z3="6.34283"
                           zFract="0.2854559"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.24936"
                           xFract="0.85892891"
                           y3="3.4594"
                           yFract="0.40988152"
                           z3="9.03098"
                           zFract="0.40643474"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1134"
                           xFract="0.25040284"
                           y3="6.41403"
                           yFract="0.75995616"
                           z3="6.36814"
                           zFract="0.28659496"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19091"
                           xFract="0.49655332"
                           y3="2.13313"
                           yFract="0.25274052"
                           z3="4.19264"
                           zFract="0.18868767"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32649"
                           xFract="0.74958412"
                           y3="2.20581"
                           yFract="0.2613519"
                           z3="6.37469"
                           zFract="0.28688974"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2579"
                           xFract="0.50449052"
                           y3="4.26269"
                           yFract="0.50505806"
                           z3="6.3900"
                           zFract="0.28757876"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.06536"
                           xFract="-0.00774408"
                           y3="4.27228"
                           yFract="0.50619431"
                           z3="6.47794"
                           zFract="0.29153645"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.23086"
                           xFract="-0.02735308"
                           y3="6.50631"
                           yFract="0.77088981"
                           z3="8.89695"
                           zFract="0.40040279"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.21265"
                           xFract="0.26216232"
                           y3="-0.06077"
                           yFract="-0.00720024"
                           z3="8.74652"
                           zFract="0.39363276"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08581"
                           xFract="0.24713389"
                           y3="0.02007"
                           yFract="0.00237796"
                           z3="4.18293"
                           zFract="0.18825068"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17179"
                           xFract="0.49428791"
                           y3="2.1103"
                           yFract="0.25003555"
                           z3="8.65671"
                           zFract="0.38959091"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15618"
                           xFract="0.25547156"
                           y3="2.1435"
                           yFract="0.25396919"
                           z3="6.40628"
                           zFract="0.28831143"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26081"
                           xFract="0.50483531"
                           y3="6.53465"
                           yFract="0.77424763"
                           z3="8.49659"
                           zFract="0.38238479"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.37733"
                           xFract="0.04470735"
                           y3="1.85723"
                           yFract="0.22005095"
                           z3="8.62787"
                           zFract="0.38829298"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.90948"
                           xFract="0.22624171"
                           y3="4.52565"
                           yFract="0.53621445"
                           z3="8.6301"
                           zFract="0.38839334"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31199"
                           xFract="0.74786611"
                           y3="0.02295"
                           yFract="0.00271919"
                           z3="4.26699"
                           zFract="0.19203375"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07473"
                           xFract="0.24582109"
                           y3="4.21447"
                           yFract="0.49934479"
                           z3="4.26249"
                           zFract="0.19183123"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03999"
                           xFract="-0.00473815"
                           y3="6.30398"
                           yFract="0.74691706"
                           z3="4.25617"
                           zFract="0.1915468"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02001"
                           xFract="0.00237085"
                           y3="-0.01753"
                           yFract="-0.00207701"
                           z3="6.42142"
                           zFract="0.2889928"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02803"
                           xFract="0.00332109"
                           y3="2.21034"
                           yFract="0.26188863"
                           z3="6.38231"
                           zFract="0.28723267"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12749"
                           xFract="0.25207227"
                           y3="0.05651"
                           yFract="0.0066955"
                           z3="6.16365"
                           zFract="0.27739199"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10531"
                           xFract="-0.01247749"
                           y3="0.02449"
                           yFract="0.00290166"
                           z3="4.29312"
                           zFract="0.19320972"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.26651"
                           xFract="-0.03157701"
                           y3="-0.01835"
                           yFract="-0.00217417"
                           z3="8.5206"
                           zFract="0.38346535"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
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                           xFract="0.24619787"
                           y3="2.14165"
                           yFract="0.25375"
                           z3="4.15587"
                           zFract="0.18703285"/>
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                           xFract="0.26931754"
                           y3="1.85444"
                           yFract="0.21972038"
                           z3="8.83821"
                           zFract="0.39775923"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49984953"
                           y3="2.19643"
                           yFract="0.26024052"
                           z3="6.22545"
                           zFract="0.28017327"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74520261"
                           y3="0.09124"
                           yFract="0.01081043"
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                           zFract="0.28735824"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.01709479"
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                           xFract="0.75135427"
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                           yFract="0.25852844"
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                           xFract="0.72593483"
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                           yFract="0.25183768"
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                           xFract="0.0000"
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                           xFract="-0.00034953"
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                           yFract="0.74623697"
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                           xFract="0.2500"
                           y3="4.2200"
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                           zFract="0.09495005"/>
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                           xFract="0.24554621"
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                           yFract="0.50589929"
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                           zFract="0.29414851"/>
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                           xFract="0.0000"
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                           xFract="0.2500"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.301">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.53994076"
                           y3="4.38465"
                           yFract="0.51950829"
                           z3="9.3812"
                           zFract="0.42219622"/>
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                           xFract="0.7486718"
                           y3="4.23384"
                           yFract="0.50163981"
                           z3="4.21976"
                           zFract="0.18990819"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00157"
                           xFract="0.00018602"
                           y3="2.14113"
                           yFract="0.25368839"
                           z3="4.28247"
                           zFract="0.19273042"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21385"
                           xFract="0.49927133"
                           y3="6.33798"
                           yFract="0.7509455"
                           z3="4.18028"
                           zFract="0.18813141"/>
                     <atom elementType="Ni"
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                           x3="6.26404"
                           xFract="0.74218483"
                           y3="0.12949"
                           yFract="0.01534242"
                           z3="8.4532"
                           zFract="0.38043204"/>
                     <atom elementType="Ni"
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                           x3="6.30932"
                           xFract="0.74754976"
                           y3="6.34959"
                           yFract="0.75232109"
                           z3="6.42194"
                           zFract="0.2890162"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20873"
                           xFract="0.49866469"
                           y3="0.08699"
                           yFract="0.01030687"
                           z3="6.34434"
                           zFract="0.28552385"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.2481"
                           xFract="0.85877962"
                           y3="3.4550"
                           yFract="0.40936019"
                           z3="9.03256"
                           zFract="0.40650585"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11344"
                           xFract="0.25040758"
                           y3="6.4155"
                           yFract="0.76013033"
                           z3="6.36859"
                           zFract="0.28661521"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.18994"
                           xFract="0.49643839"
                           y3="2.1353"
                           yFract="0.25299763"
                           z3="4.19352"
                           zFract="0.18872727"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3247"
                           xFract="0.74937204"
                           y3="2.20585"
                           yFract="0.26135664"
                           z3="6.3773"
                           zFract="0.2870072"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25449"
                           xFract="0.50408649"
                           y3="4.26283"
                           yFract="0.50507464"
                           z3="6.39268"
                           zFract="0.28769937"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.06386"
                           xFract="-0.00756635"
                           y3="4.27226"
                           yFract="0.50619194"
                           z3="6.4780"
                           zFract="0.29153915"/>
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                           id="a23"
                           x3="-0.22973"
                           xFract="-0.02721919"
                           y3="6.50383"
                           yFract="0.77059597"
                           z3="8.89827"
                           zFract="0.4004622"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.21478"
                           xFract="0.26241469"
                           y3="-0.06112"
                           yFract="-0.00724171"
                           z3="8.75129"
                           zFract="0.39384743"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.08586"
                           xFract="0.24713981"
                           y3="0.02129"
                           yFract="0.00252251"
                           z3="4.18397"
                           zFract="0.18829748"/>
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                           id="a28"
                           x3="4.17145"
                           xFract="0.49424763"
                           y3="2.11045"
                           yFract="0.25005332"
                           z3="8.66138"
                           zFract="0.38980108"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15664"
                           xFract="0.25552607"
                           y3="2.14444"
                           yFract="0.25408057"
                           z3="6.40889"
                           zFract="0.28842889"/>
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                           id="a30"
                           x3="4.26037"
                           xFract="0.50478318"
                           y3="6.53207"
                           yFract="0.77394194"
                           z3="8.4946"
                           zFract="0.38229523"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.38066"
                           xFract="0.0451019"
                           y3="1.85053"
                           yFract="0.21925711"
                           z3="8.62761"
                           zFract="0.38828128"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.91235"
                           xFract="0.22658175"
                           y3="4.52441"
                           yFract="0.53606754"
                           z3="8.6324"
                           zFract="0.38849685"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31142"
                           xFract="0.74779858"
                           y3="0.02296"
                           yFract="0.00272038"
                           z3="4.26685"
                           zFract="0.19202745"/>
                     <atom elementType="Zn"
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                           x3="2.07455"
                           xFract="0.24579976"
                           y3="4.21528"
                           yFract="0.49944076"
                           z3="4.26338"
                           zFract="0.19187129"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.03982"
                           xFract="-0.00471801"
                           y3="6.3055"
                           yFract="0.74709716"
                           z3="4.25565"
                           zFract="0.1915234"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
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                     <bond atomRefs2="a33 a68" order="S"/>
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                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.303">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.56037"
                           xFract="0.5403282"
                           y3="4.38562"
                           yFract="0.51962322"
                           z3="9.38084"
                           zFract="0.42218002"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31789"
                           xFract="0.74856517"
                           y3="4.23439"
                           yFract="0.50170498"
                           z3="4.22052"
                           zFract="0.18994239"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00109"
                           xFract="0.00012915"
                           y3="2.14152"
                           yFract="0.2537346"
                           z3="4.28253"
                           zFract="0.19273312"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21417"
                           xFract="0.49930924"
                           y3="6.33853"
                           yFract="0.75101066"
                           z3="4.1801"
                           zFract="0.18812331"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.26647"
                           xFract="0.74247275"
                           y3="0.12693"
                           yFract="0.0150391"
                           z3="8.4537"
                           zFract="0.38045455"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.30954"
                           xFract="0.74757583"
                           y3="6.35115"
                           yFract="0.75250592"
                           z3="6.42247"
                           zFract="0.28904005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2076"
                           xFract="0.49853081"
                           y3="0.08727"
                           yFract="0.01034005"
                           z3="6.34516"
                           zFract="0.28556076"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.2490"
                           xFract="0.85888626"
                           y3="3.45263"
                           yFract="0.40907938"
                           z3="9.03382"
                           zFract="0.40656256"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11344"
                           xFract="0.25040758"
                           y3="6.41649"
                           yFract="0.76024763"
                           z3="6.36889"
                           zFract="0.28662871"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.18942"
                           xFract="0.49637678"
                           y3="2.13664"
                           yFract="0.2531564"
                           z3="4.19407"
                           zFract="0.18875203"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3236"
                           xFract="0.74924171"
                           y3="2.20599"
                           yFract="0.26137322"
                           z3="6.37883"
                           zFract="0.28707606"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25255"
                           xFract="0.50385664"
                           y3="4.2629"
                           yFract="0.50508294"
                           z3="6.39469"
                           zFract="0.28778983"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.06301"
                           xFract="-0.00746564"
                           y3="4.27219"
                           yFract="0.50618365"
                           z3="6.47803"
                           zFract="0.2915405"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.22847"
                           xFract="-0.02706991"
                           y3="6.50167"
                           yFract="0.77034005"
                           z3="8.89953"
                           zFract="0.4005189"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.21634"
                           xFract="0.26259953"
                           y3="-0.06162"
                           yFract="-0.00730095"
                           z3="8.75464"
                           zFract="0.3939982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08601"
                           xFract="0.24715758"
                           y3="0.02217"
                           yFract="0.00262678"
                           z3="4.18457"
                           zFract="0.18832448"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17214"
                           xFract="0.49432938"
                           y3="2.1101"
                           yFract="0.25001185"
                           z3="8.66436"
                           zFract="0.38993519"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15675"
                           xFract="0.2555391"
                           y3="2.14498"
                           yFract="0.25414455"
                           z3="6.41048"
                           zFract="0.28850045"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26043"
                           xFract="0.50479028"
                           y3="6.53037"
                           yFract="0.77374052"
                           z3="8.49336"
                           zFract="0.38223942"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.38251"
                           xFract="0.04532109"
                           y3="1.84635"
                           yFract="0.21876185"
                           z3="8.62749"
                           zFract="0.38827588"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.91409"
                           xFract="0.22678791"
                           y3="4.52348"
                           yFract="0.53595735"
                           z3="8.63404"
                           zFract="0.38857066"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31114"
                           xFract="0.7477654"
                           y3="0.02294"
                           yFract="0.00271801"
                           z3="4.26677"
                           zFract="0.19202385"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07447"
                           xFract="0.24579028"
                           y3="4.21591"
                           yFract="0.4995154"
                           z3="4.2639"
                           zFract="0.19189469"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03966"
                           xFract="-0.00469905"
                           y3="6.30645"
                           yFract="0.74720972"
                           z3="4.25527"
                           zFract="0.1915063"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01986"
                           xFract="0.00235308"
                           y3="-0.0193"
                           yFract="-0.00228673"
                           z3="6.42271"
                           zFract="0.28905086"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02898"
                           xFract="0.00343365"
                           y3="2.21061"
                           yFract="0.26192062"
                           z3="6.38337"
                           zFract="0.28728038"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1261"
                           xFract="0.25190758"
                           y3="0.0599"
                           yFract="0.00709716"
                           z3="6.16616"
                           zFract="0.27750495"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="-0.0129372"
                           y3="0.02575"
                           yFract="0.00305095"
                           z3="4.29175"
                           zFract="0.19314806"/>
                     <atom elementType="O"
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                           xFract="-0.03144076"
                           y3="-0.02623"
                           yFract="-0.00310782"
                           z3="8.5213"
                           zFract="0.38349685"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24613507"
                           y3="2.14079"
                           yFract="0.2536481"
                           z3="4.15255"
                           zFract="0.18688344"/>
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                           xFract="0.2698519"
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                           yFract="0.21969431"
                           z3="8.85301"
                           zFract="0.39842529"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4994846"
                           y3="2.19781"
                           yFract="0.26040403"
                           z3="6.22566"
                           zFract="0.28018272"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74526659"
                           y3="0.09166"
                           yFract="0.01086019"
                           z3="6.3860"
                           zFract="0.28739874"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50871801"
                           y3="0.02443"
                           yFract="0.00289455"
                           z3="4.23726"
                           zFract="0.19069577"/>
                     <atom elementType="O"
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                           xFract="0.5173827"
                           y3="0.14057"
                           yFract="0.01665521"
                           z3="8.40274"
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                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.34021"
                           xFract="0.75120972"
                           y3="2.18289"
                           yFract="0.25863626"
                           z3="4.23731"
                           zFract="0.19069802"/>
                     <atom elementType="O"
                           id="a61"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.305">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.56592"
                           xFract="0.54098578"
                           y3="4.38731"
                           yFract="0.51982346"
                           z3="9.37997"
                           zFract="0.42214086"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31683"
                           xFract="0.74843957"
                           y3="4.23461"
                           yFract="0.50173104"
                           z3="4.22286"
                           zFract="0.1900477"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00002"
                           xFract="-0.00000237"
                           y3="2.14191"
                           yFract="0.25378081"
                           z3="4.28263"
                           zFract="0.19273762"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21464"
                           xFract="0.49936493"
                           y3="6.33944"
                           yFract="0.75111848"
                           z3="4.18083"
                           zFract="0.18815617"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27093"
                           xFract="0.74300118"
                           y3="0.12399"
                           yFract="0.01469076"
                           z3="8.45477"
                           zFract="0.3805027"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31032"
                           xFract="0.74766825"
                           y3="6.35263"
                           yFract="0.75268128"
                           z3="6.42335"
                           zFract="0.28907966"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20601"
                           xFract="0.49834242"
                           y3="0.08757"
                           yFract="0.01037559"
                           z3="6.3461"
                           zFract="0.28560306"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.25444"
                           xFract="0.85953081"
                           y3="3.44948"
                           yFract="0.40870616"
                           z3="9.0362"
                           zFract="0.40666967"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11335"
                           xFract="0.25039692"
                           y3="6.41813"
                           yFract="0.76044194"
                           z3="6.36943"
                           zFract="0.28665302"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.18892"
                           xFract="0.49631754"
                           y3="2.13849"
                           yFract="0.25337559"
                           z3="4.19485"
                           zFract="0.18878713"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32207"
                           xFract="0.74906043"
                           y3="2.20649"
                           yFract="0.26143246"
                           z3="6.38086"
                           zFract="0.28716742"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2504"
                           xFract="0.5036019"
                           y3="4.26302"
                           yFract="0.50509716"
                           z3="6.3985"
                           zFract="0.2879613"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.06209"
                           xFract="-0.00735664"
                           y3="4.27199"
                           yFract="0.50615995"
                           z3="6.47808"
                           zFract="0.29154275"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.22513"
                           xFract="-0.02667417"
                           y3="6.49682"
                           yFract="0.7697654"
                           z3="8.90251"
                           zFract="0.40065302"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.21939"
                           xFract="0.2629609"
                           y3="-0.06282"
                           yFract="-0.00744313"
                           z3="8.76082"
                           zFract="0.39427633"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08651"
                           xFract="0.24721682"
                           y3="0.02381"
                           yFract="0.00282109"
                           z3="4.18531"
                           zFract="0.18835779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17544"
                           xFract="0.49472038"
                           y3="2.10808"
                           yFract="0.24977251"
                           z3="8.66893"
                           zFract="0.39014086"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15635"
                           xFract="0.25549171"
                           y3="2.14569"
                           yFract="0.25422867"
                           z3="6.4127"
                           zFract="0.28860036"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26132"
                           xFract="0.50489573"
                           y3="6.52772"
                           yFract="0.77342654"
                           z3="8.49155"
                           zFract="0.38215797"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.38476"
                           xFract="0.04558768"
                           y3="1.84019"
                           yFract="0.21803199"
                           z3="8.62745"
                           zFract="0.38827408"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.91644"
                           xFract="0.22706635"
                           y3="4.52163"
                           yFract="0.53573815"
                           z3="8.63709"
                           zFract="0.38870792"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31094"
                           xFract="0.74774171"
                           y3="0.0229"
                           yFract="0.00271327"
                           z3="4.26675"
                           zFract="0.19202295"/>
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                           x3="2.07441"
                           xFract="0.24578318"
                           y3="4.21716"
                           yFract="0.49966351"
                           z3="4.26455"
                           zFract="0.19192394"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00465047"
                           y3="6.30782"
                           yFract="0.74737204"
                           z3="4.25453"
                           zFract="0.191473"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00232464"
                           y3="-0.02074"
                           yFract="-0.00245735"
                           z3="6.42291"
                           zFract="0.28905986"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.26185427"
                           z3="6.38389"
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                           xFract="0.2500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.306">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.56874"
                           xFract="0.54131991"
                           y3="4.38813"
                           yFract="0.51992062"
                           z3="9.37645"
                           zFract="0.42198245"/>
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                           x3="6.31628"
                           xFract="0.74837441"
                           y3="4.23439"
                           yFract="0.50170498"
                           z3="4.22562"
                           zFract="0.19017192"/>
                     <atom elementType="Ni"
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                           x3="-0.00109"
                           xFract="-0.00012915"
                           y3="2.14204"
                           yFract="0.25379621"
                           z3="4.28274"
                           zFract="0.19274257"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2149"
                           xFract="0.49939573"
                           y3="6.34023"
                           yFract="0.75121209"
                           z3="4.18197"
                           zFract="0.18820747"/>
                     <atom elementType="Ni"
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                           x3="6.27379"
                           xFract="0.74334005"
                           y3="0.12213"
                           yFract="0.01447038"
                           z3="8.45573"
                           zFract="0.3805459"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3112"
                           xFract="0.74777251"
                           y3="6.35309"
                           yFract="0.75273578"
                           z3="6.42395"
                           zFract="0.28910666"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20496"
                           xFract="0.49821801"
                           y3="0.08777"
                           yFract="0.01039929"
                           z3="6.34668"
                           zFract="0.28562916"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.26078"
                           xFract="0.86028199"
                           y3="3.44673"
                           yFract="0.40838033"
                           z3="9.03815"
                           zFract="0.40675743"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1132"
                           xFract="0.25037915"
                           y3="6.41951"
                           yFract="0.76060545"
                           z3="6.36992"
                           zFract="0.28667507"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.18873"
                           xFract="0.49629502"
                           y3="2.13978"
                           yFract="0.25352844"
                           z3="4.1954"
                           zFract="0.18881188"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32098"
                           xFract="0.74893128"
                           y3="2.20703"
                           yFract="0.26149645"
                           z3="6.3823"
                           zFract="0.28723222"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24939"
                           xFract="0.50348223"
                           y3="4.26316"
                           yFract="0.50511374"
                           z3="6.40184"
                           zFract="0.28811161"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.06164"
                           xFract="-0.00730332"
                           y3="4.27181"
                           yFract="0.50613863"
                           z3="6.47813"
                           zFract="0.291545"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.2217"
                           xFract="-0.02626777"
                           y3="6.49211"
                           yFract="0.76920735"
                           z3="8.90546"
                           zFract="0.40078578"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.22227"
                           xFract="0.26330213"
                           y3="-0.06376"
                           yFract="-0.0075545"
                           z3="8.76648"
                           zFract="0.39453105"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08705"
                           xFract="0.24728081"
                           y3="0.02529"
                           yFract="0.00299645"
                           z3="4.1858"
                           zFract="0.18837984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17925"
                           xFract="0.4951718"
                           y3="2.10536"
                           yFract="0.24945024"
                           z3="8.6725"
                           zFract="0.39030153"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15563"
                           xFract="0.2554064"
                           y3="2.1462"
                           yFract="0.2542891"
                           z3="6.4143"
                           zFract="0.28867237"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26243"
                           xFract="0.50502725"
                           y3="6.52573"
                           yFract="0.77319076"
                           z3="8.49023"
                           zFract="0.38209856"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.3863"
                           xFract="0.04577014"
                           y3="1.83552"
                           yFract="0.21747867"
                           z3="8.62755"
                           zFract="0.38827858"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9180"
                           xFract="0.22725118"
                           y3="4.51992"
                           yFract="0.53553555"
                           z3="8.63989"
                           zFract="0.38883393"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3109"
                           xFract="0.74773697"
                           y3="0.02294"
                           yFract="0.00271801"
                           z3="4.26686"
                           zFract="0.1920279"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0744"
                           xFract="0.24578199"
                           y3="4.21826"
                           yFract="0.49979384"
                           z3="4.26496"
                           zFract="0.19194239"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="-0.03884"
                           xFract="-0.0046019"
                           y3="6.30882"
                           yFract="0.74749052"
                           z3="4.25382"
                           zFract="0.19144104"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01931"
                           xFract="0.00228791"
                           y3="-0.02198"
                           yFract="-0.00260427"
                           z3="6.42266"
                           zFract="0.2890486"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03297"
                           xFract="0.0039064"
                           y3="2.20925"
                           yFract="0.26175948"
                           z3="6.38429"
                           zFract="0.28732178"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.12397"
                           xFract="0.25165521"
                           y3="0.0646"
                           yFract="0.00765403"
                           z3="6.16941"
                           zFract="0.27765122"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01333649"
                           y3="0.02714"
                           yFract="0.00321564"
                           z3="4.2896"
                           zFract="0.19305131"/>
                     <atom elementType="O"
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                           xFract="-0.0314064"
                           y3="-0.03403"
                           yFract="-0.00403199"
                           z3="8.52182"
                           zFract="0.38352025"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.07693"
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                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.308">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.57881"
                           xFract="0.54251303"
                           y3="4.39116"
                           yFract="0.52027962"
                           z3="9.37443"
                           zFract="0.42189154"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31621"
                           xFract="0.74836611"
                           y3="4.23372"
                           yFract="0.50162559"
                           z3="4.23236"
                           zFract="0.19047525"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00283"
                           xFract="-0.00033531"
                           y3="2.14196"
                           yFract="0.25378673"
                           z3="4.2831"
                           zFract="0.19275878"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21502"
                           xFract="0.49940995"
                           y3="6.3417"
                           yFract="0.75138626"
                           z3="4.18448"
                           zFract="0.18832043"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27377"
                           xFract="0.74333768"
                           y3="0.11752"
                           yFract="0.01392417"
                           z3="8.45754"
                           zFract="0.38062736"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31312"
                           xFract="0.7480"
                           y3="6.35207"
                           yFract="0.75261493"
                           z3="6.42481"
                           zFract="0.28914536"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20413"
                           xFract="0.49811967"
                           y3="0.08809"
                           yFract="0.0104372"
                           z3="6.34765"
                           zFract="0.28567282"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.27035"
                           xFract="0.86141588"
                           y3="3.43645"
                           yFract="0.40716232"
                           z3="9.03985"
                           zFract="0.40683393"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11265"
                           xFract="0.25031398"
                           y3="6.42215"
                           yFract="0.76091825"
                           z3="6.37124"
                           zFract="0.28673447"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.18873"
                           xFract="0.49629502"
                           y3="2.14147"
                           yFract="0.25372867"
                           z3="4.19627"
                           zFract="0.18885104"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.31956"
                           xFract="0.74876303"
                           y3="2.20791"
                           yFract="0.26160071"
                           z3="6.38485"
                           zFract="0.28734698"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.24947"
                           xFract="0.50349171"
                           y3="4.26372"
                           yFract="0.50518009"
                           z3="6.40863"
                           zFract="0.28841719"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0614"
                           xFract="-0.00727488"
                           y3="4.27169"
                           yFract="0.50612441"
                           z3="6.47833"
                           zFract="0.29155401"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.2146"
                           xFract="-0.02542654"
                           y3="6.48361"
                           yFract="0.76820024"
                           z3="8.91126"
                           zFract="0.4010468"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.22849"
                           xFract="0.2640391"
                           y3="-0.06408"
                           yFract="-0.00759242"
                           z3="8.7792"
                           zFract="0.39510351"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08827"
                           xFract="0.24742536"
                           y3="0.02844"
                           yFract="0.00336967"
                           z3="4.1866"
                           zFract="0.18841584"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18569"
                           xFract="0.49593483"
                           y3="2.09815"
                           yFract="0.24859597"
                           z3="8.67937"
                           zFract="0.39061071"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1532"
                           xFract="0.25511848"
                           y3="2.1472"
                           yFract="0.25440758"
                           z3="6.41681"
                           zFract="0.28878533"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26416"
                           xFract="0.50523223"
                           y3="6.52276"
                           yFract="0.77283886"
                           z3="8.48829"
                           zFract="0.38201125"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.3898"
                           xFract="0.04618483"
                           y3="1.82675"
                           yFract="0.21643957"
                           z3="8.62802"
                           zFract="0.38829973"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92123"
                           xFract="0.22763389"
                           y3="4.51617"
                           yFract="0.53509123"
                           z3="8.64562"
                           zFract="0.38909181"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31088"
                           xFract="0.7477346"
                           y3="0.02329"
                           yFract="0.00275948"
                           z3="4.26756"
                           zFract="0.19205941"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07444"
                           xFract="0.24578673"
                           y3="4.22024"
                           yFract="0.50002844"
                           z3="4.26532"
                           zFract="0.1919586"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03793"
                           xFract="-0.00449408"
                           y3="6.31031"
                           yFract="0.74766706"
                           z3="4.25209"
                           zFract="0.19136319"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01828"
                           xFract="0.00216588"
                           y3="-0.02433"
                           yFract="-0.0028827"
                           z3="6.42124"
                           zFract="0.2889847"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.03805"
                           xFract="0.00450829"
                           y3="2.20706"
                           yFract="0.2615"
                           z3="6.38487"
                           zFract="0.28734788"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12222"
                           xFract="0.25144787"
                           y3="0.06897"
                           yFract="0.0081718"
                           z3="6.1717"
                           zFract="0.27775428"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11419"
                           xFract="-0.01352962"
                           y3="0.02838"
                           yFract="0.00336256"
                           z3="4.28798"
                           zFract="0.1929784"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.2632"
                           xFract="-0.03118483"
                           y3="-0.04163"
                           yFract="-0.00493246"
                           z3="8.52294"
                           zFract="0.38357066"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24602014"
                           y3="2.13841"
                           yFract="0.25336611"
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                           zFract="0.18629478"/>
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                           xFract="0.27033412"
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                           yFract="0.21983412"
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                           zFract="0.40041179"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49814692"
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                           yFract="0.26028673"
                           z3="6.2327"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.2500"
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                           xFract="0.24565403"
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                           yFract="0.50619668"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.309">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.54272038"
                           y3="4.39153"
                           yFract="0.52032346"
                           z3="9.37365"
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                           xFract="0.74840047"
                           y3="4.23399"
                           yFract="0.50165758"
                           z3="4.23308"
                           zFract="0.19050765"/>
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                           xFract="-0.00032109"
                           y3="2.14193"
                           yFract="0.25378318"
                           z3="4.28308"
                           zFract="0.19275788"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21492"
                           xFract="0.4993981"
                           y3="6.34191"
                           yFract="0.75141114"
                           z3="4.18462"
                           zFract="0.18832673"/>
                     <atom elementType="Ni"
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                           x3="6.27278"
                           xFract="0.74322038"
                           y3="0.11562"
                           yFract="0.01369905"
                           z3="8.45775"
                           zFract="0.38063681"/>
                     <atom elementType="Ni"
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                           x3="6.31339"
                           xFract="0.74803199"
                           y3="6.35131"
                           yFract="0.75252488"
                           z3="6.42494"
                           zFract="0.28915122"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2044"
                           xFract="0.49815166"
                           y3="0.08807"
                           yFract="0.01043483"
                           z3="6.34784"
                           zFract="0.28568137"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.2696"
                           xFract="0.86132701"
                           y3="3.43349"
                           yFract="0.40681161"
                           z3="9.0394"
                           zFract="0.40681368"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11247"
                           xFract="0.25029265"
                           y3="6.42246"
                           yFract="0.76095498"
                           z3="6.37178"
                           zFract="0.28675878"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.18873"
                           xFract="0.49629502"
                           y3="2.14144"
                           yFract="0.25372512"
                           z3="4.19645"
                           zFract="0.18885914"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.31971"
                           xFract="0.74878081"
                           y3="2.20771"
                           yFract="0.26157701"
                           z3="6.38524"
                           zFract="0.28736454"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25009"
                           xFract="0.50356517"
                           y3="4.26393"
                           yFract="0.50520498"
                           z3="6.40965"
                           zFract="0.2884631"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.06136"
                           xFract="-0.00727014"
                           y3="4.27186"
                           yFract="0.50614455"
                           z3="6.47853"
                           zFract="0.29156301"/>
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                           x3="-0.21378"
                           xFract="-0.02532938"
                           y3="6.48351"
                           yFract="0.76818839"
                           z3="8.91172"
                           zFract="0.40106751"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26416706"
                           y3="-0.0636"
                           yFract="-0.00753555"
                           z3="8.7821"
                           zFract="0.39523402"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.08844"
                           xFract="0.2474455"
                           y3="0.02897"
                           yFract="0.00343246"
                           z3="4.18668"
                           zFract="0.18841944"/>
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                           id="a28"
                           x3="4.18496"
                           xFract="0.49584834"
                           y3="2.09697"
                           yFract="0.24845616"
                           z3="8.68067"
                           zFract="0.39066922"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15251"
                           xFract="0.25503673"
                           y3="2.14753"
                           yFract="0.25444668"
                           z3="6.41696"
                           zFract="0.28879208"/>
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                           id="a30"
                           x3="4.26374"
                           xFract="0.50518246"
                           y3="6.5225"
                           yFract="0.77280806"
                           z3="8.48838"
                           zFract="0.3820153"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.39158"
                           xFract="0.04639573"
                           y3="1.82473"
                           yFract="0.21620024"
                           z3="8.62825"
                           zFract="0.38831008"/>
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                           id="a33"
                           x3="1.92226"
                           xFract="0.22775592"
                           y3="4.51526"
                           yFract="0.53498341"
                           z3="8.64656"
                           zFract="0.38913411"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31073"
                           xFract="0.74771682"
                           y3="0.0234"
                           yFract="0.00277251"
                           z3="4.2679"
                           zFract="0.19207471"/>
                     <atom elementType="Zn"
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                           x3="2.07452"
                           xFract="0.24579621"
                           y3="4.22038"
                           yFract="0.50004502"
                           z3="4.26528"
                           zFract="0.1919568"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00447749"
                           y3="6.31032"
                           yFract="0.74766825"
                           z3="4.25169"
                           zFract="0.19134518"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                     <bond atomRefs2="a21 a42" order="S"/>
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                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
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                     <bond atomRefs2="a29 a65" order="S"/>
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                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
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                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
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                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.311">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.5866"
                           xFract="0.54343602"
                           y3="4.39256"
                           yFract="0.5204455"
                           z3="9.37084"
                           zFract="0.42172997"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31753"
                           xFract="0.74852251"
                           y3="4.23528"
                           yFract="0.50181043"
                           z3="4.23442"
                           zFract="0.19056796"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00184"
                           xFract="-0.00021801"
                           y3="2.14178"
                           yFract="0.2537654"
                           z3="4.28282"
                           zFract="0.19274617"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21457"
                           xFract="0.49935664"
                           y3="6.34253"
                           yFract="0.7514846"
                           z3="4.18504"
                           zFract="0.18834563"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27133"
                           xFract="0.74304858"
                           y3="0.10943"
                           yFract="0.01296564"
                           z3="8.45856"
                           zFract="0.38067327"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3142"
                           xFract="0.74812796"
                           y3="6.34841"
                           yFract="0.75218128"
                           z3="6.42548"
                           zFract="0.28917552"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20542"
                           xFract="0.49827251"
                           y3="0.08782"
                           yFract="0.01040521"
                           z3="6.34855"
                           zFract="0.28571332"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.26947"
                           xFract="0.86131161"
                           y3="3.4270"
                           yFract="0.40604265"
                           z3="9.0387"
                           zFract="0.40678218"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11187"
                           xFract="0.25022156"
                           y3="6.42331"
                           yFract="0.76105569"
                           z3="6.37404"
                           zFract="0.28686049"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.18873"
                           xFract="0.49629502"
                           y3="2.14111"
                           yFract="0.25368602"
                           z3="4.19724"
                           zFract="0.18889469"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32068"
                           xFract="0.74889573"
                           y3="2.20659"
                           yFract="0.26144431"
                           z3="6.38643"
                           zFract="0.28741809"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25248"
                           xFract="0.50384834"
                           y3="4.26459"
                           yFract="0.50528318"
                           z3="6.41273"
                           zFract="0.28860171"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.06117"
                           xFract="-0.00724763"
                           y3="4.2725"
                           yFract="0.50622038"
                           z3="6.47957"
                           zFract="0.29160981"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.21117"
                           xFract="-0.02502014"
                           y3="6.48324"
                           yFract="0.7681564"
                           z3="8.91295"
                           zFract="0.40112286"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.2332"
                           xFract="0.26459716"
                           y3="-0.06279"
                           yFract="-0.00743957"
                           z3="8.7924"
                           zFract="0.39569757"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08889"
                           xFract="0.24749882"
                           y3="0.03058"
                           yFract="0.00362322"
                           z3="4.18688"
                           zFract="0.18842844"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18271"
                           xFract="0.49558175"
                           y3="2.09363"
                           yFract="0.24806043"
                           z3="8.6849"
                           zFract="0.39085959"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15016"
                           xFract="0.25475829"
                           y3="2.14878"
                           yFract="0.25459479"
                           z3="6.41701"
                           zFract="0.28879433"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26253"
                           xFract="0.5050391"
                           y3="6.52166"
                           yFract="0.77270853"
                           z3="8.48926"
                           zFract="0.38205491"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.39883"
                           xFract="0.04725474"
                           y3="1.81744"
                           yFract="0.21533649"
                           z3="8.62933"
                           zFract="0.38835869"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.92626"
                           xFract="0.22822986"
                           y3="4.51196"
                           yFract="0.53459242"
                           z3="8.64982"
                           zFract="0.38928083"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31015"
                           xFract="0.7476481"
                           y3="0.02376"
                           yFract="0.00281517"
                           z3="4.26914"
                           zFract="0.19213051"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07491"
                           xFract="0.24584242"
                           y3="4.22066"
                           yFract="0.5000782"
                           z3="4.26511"
                           zFract="0.19194914"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03738"
                           xFract="-0.00442891"
                           y3="6.31012"
                           yFract="0.74764455"
                           z3="4.25044"
                           zFract="0.19128893"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01625"
                           xFract="0.00192536"
                           y3="-0.02567"
                           yFract="-0.00304147"
                           z3="6.42007"
                           zFract="0.28893204"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04193"
                           xFract="0.00496801"
                           y3="2.20497"
                           yFract="0.26125237"
                           z3="6.38431"
                           zFract="0.28732268"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12245"
                           xFract="0.25147512"
                           y3="0.07261"
                           yFract="0.00860308"
                           z3="6.17183"
                           zFract="0.27776013"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.11421"
                           xFract="-0.01353199"
                           y3="0.02916"
                           yFract="0.00345498"
                           z3="4.28831"
                           zFract="0.19299325"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.03106043"
                           y3="-0.04926"
                           yFract="-0.00583649"
                           z3="8.52474"
                           zFract="0.38365167"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24594194"
                           y3="2.13695"
                           yFract="0.25319313"
                           z3="4.13508"
                           zFract="0.18609721"/>
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                           xFract="0.27110308"
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                           yFract="0.21963389"
                           z3="8.91887"
                           zFract="0.40138929"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20126"
                           xFract="0.49777962"
                           y3="2.19592"
                           yFract="0.26018009"
                           z3="6.23648"
                           zFract="0.28066967"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74481043"
                           y3="0.08812"
                           yFract="0.01044076"
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                           zFract="0.28768002"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50912796"
                           y3="0.02953"
                           yFract="0.00349882"
                           z3="4.23773"
                           zFract="0.19071692"/>
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                           xFract="0.51817773"
                           y3="0.12857"
                           yFract="0.01523341"
                           z3="8.41051"
                           zFract="0.3785108"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33608"
                           xFract="0.75072038"
                           y3="2.18975"
                           yFract="0.25944905"
                           z3="4.24441"
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                     <atom elementType="O"
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                           x3="6.14521"
                           xFract="0.72810545"
                           y3="2.10728"
                           yFract="0.24967773"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.313">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.59526"
                           xFract="0.54446209"
                           y3="4.39308"
                           yFract="0.52050711"
                           z3="9.36725"
                           zFract="0.42156841"/>
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                           x3="6.31866"
                           xFract="0.7486564"
                           y3="4.23707"
                           yFract="0.50202251"
                           z3="4.23243"
                           zFract="0.1904784"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00013"
                           xFract="0.0000154"
                           y3="2.14148"
                           yFract="0.25372986"
                           z3="4.28191"
                           zFract="0.19270522"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2145"
                           xFract="0.49934834"
                           y3="6.34295"
                           yFract="0.75153436"
                           z3="4.18641"
                           zFract="0.18840729"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27499"
                           xFract="0.74348223"
                           y3="0.10482"
                           yFract="0.01241943"
                           z3="8.46028"
                           zFract="0.38075068"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31477"
                           xFract="0.7481955"
                           y3="6.34412"
                           yFract="0.75167299"
                           z3="6.42687"
                           zFract="0.28923807"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20656"
                           xFract="0.49840758"
                           y3="0.08707"
                           yFract="0.01031635"
                           z3="6.35008"
                           zFract="0.28578218"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.27597"
                           xFract="0.86208175"
                           y3="3.42502"
                           yFract="0.40580806"
                           z3="9.03904"
                           zFract="0.40679748"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11138"
                           xFract="0.25016351"
                           y3="6.4239"
                           yFract="0.76112559"
                           z3="6.37826"
                           zFract="0.28705041"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.18886"
                           xFract="0.49631043"
                           y3="2.14032"
                           yFract="0.25359242"
                           z3="4.19907"
                           zFract="0.18897705"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.32316"
                           xFract="0.74918957"
                           y3="2.20385"
                           yFract="0.26111967"
                           z3="6.38783"
                           zFract="0.2874811"/>
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                           x3="4.25579"
                           xFract="0.50424052"
                           y3="4.2647"
                           yFract="0.50529621"
                           z3="6.41513"
                           zFract="0.28870972"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.0609"
                           xFract="-0.00721564"
                           y3="4.27298"
                           yFract="0.50627725"
                           z3="6.48207"
                           zFract="0.29172232"/>
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                           x3="-0.20763"
                           xFract="-0.02460071"
                           y3="6.4793"
                           yFract="0.76768957"
                           z3="8.91432"
                           zFract="0.40118452"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.23798"
                           xFract="0.26516351"
                           y3="-0.06543"
                           yFract="-0.00775237"
                           z3="8.80675"
                           zFract="0.39634338"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08904"
                           xFract="0.24751659"
                           y3="0.03181"
                           yFract="0.00376896"
                           z3="4.18704"
                           zFract="0.18843564"/>
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                           id="a28"
                           x3="4.18379"
                           xFract="0.49570972"
                           y3="2.09098"
                           yFract="0.24774645"
                           z3="8.68915"
                           zFract="0.39105086"/>
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                           x3="2.14796"
                           xFract="0.25449763"
                           y3="2.15046"
                           yFract="0.25479384"
                           z3="6.41556"
                           zFract="0.28872907"/>
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                           x3="4.26353"
                           xFract="0.50515758"
                           y3="6.52044"
                           yFract="0.77256398"
                           z3="8.49226"
                           zFract="0.38218992"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.04855687"
                           y3="1.80809"
                           yFract="0.21422867"
                           z3="8.63168"
                           zFract="0.38846445"/>
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                           x3="1.93259"
                           xFract="0.22897986"
                           y3="4.50731"
                           yFract="0.53404147"
                           z3="8.65419"
                           zFract="0.3894775"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74758175"
                           y3="0.02414"
                           yFract="0.00286019"
                           z3="4.27061"
                           zFract="0.19219667"/>
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                           y3="4.22068"
                           yFract="0.50008057"
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                           y3="0.0000"
                           yFract="0.0000"
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                           z3="0.0000"
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                           xFract="0.0000"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.314">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.5997"
                           xFract="0.54498815"
                           y3="4.3931"
                           yFract="0.52050948"
                           z3="9.3659"
                           zFract="0.42150765"/>
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                           x3="6.31893"
                           xFract="0.74868839"
                           y3="4.2374"
                           yFract="0.50206161"
                           z3="4.23042"
                           zFract="0.19038794"/>
                     <atom elementType="Ni"
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                           x3="0.00101"
                           xFract="0.00011967"
                           y3="2.14128"
                           yFract="0.25370616"
                           z3="4.28136"
                           zFract="0.19268047"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21473"
                           xFract="0.49937559"
                           y3="6.3430"
                           yFract="0.75154028"
                           z3="4.18772"
                           zFract="0.18846625"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27787"
                           xFract="0.74382346"
                           y3="0.10478"
                           yFract="0.01241469"
                           z3="8.4614"
                           zFract="0.38080108"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31487"
                           xFract="0.74820735"
                           y3="6.34225"
                           yFract="0.75145142"
                           z3="6.42788"
                           zFract="0.28928353"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20675"
                           xFract="0.49843009"
                           y3="0.08664"
                           yFract="0.0102654"
                           z3="6.35117"
                           zFract="0.28583123"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.28024"
                           xFract="0.86258768"
                           y3="3.42344"
                           yFract="0.40562085"
                           z3="9.03893"
                           zFract="0.40679253"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11135"
                           xFract="0.25015995"
                           y3="6.4241"
                           yFract="0.76114929"
                           z3="6.38051"
                           zFract="0.28715167"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.18904"
                           xFract="0.49633175"
                           y3="2.14003"
                           yFract="0.25355806"
                           z3="4.20023"
                           zFract="0.18902925"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3245"
                           xFract="0.74934834"
                           y3="2.20233"
                           yFract="0.26093957"
                           z3="6.38857"
                           zFract="0.2875144"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25708"
                           xFract="0.50439336"
                           y3="4.2643"
                           yFract="0.50524882"
                           z3="6.41567"
                           zFract="0.28873402"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.06088"
                           xFract="-0.00721327"
                           y3="4.27285"
                           yFract="0.50626185"
                           z3="6.48353"
                           zFract="0.29178803"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.20563"
                           xFract="-0.02436374"
                           y3="6.47473"
                           yFract="0.7671481"
                           z3="8.9153"
                           zFract="0.40122862"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.24029"
                           xFract="0.2654372"
                           y3="-0.06817"
                           yFract="-0.00807701"
                           z3="8.81351"
                           zFract="0.39664761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08897"
                           xFract="0.24750829"
                           y3="0.03204"
                           yFract="0.00379621"
                           z3="4.18711"
                           zFract="0.18843879"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18691"
                           xFract="0.49607938"
                           y3="2.08996"
                           yFract="0.24762559"
                           z3="8.69053"
                           zFract="0.39111296"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14751"
                           xFract="0.25444431"
                           y3="2.15106"
                           yFract="0.25486493"
                           z3="6.41444"
                           zFract="0.28867867"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26557"
                           xFract="0.50539929"
                           y3="6.51975"
                           yFract="0.77248223"
                           z3="8.49415"
                           zFract="0.38227498"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.41429"
                           xFract="0.04908649"
                           y3="1.80447"
                           yFract="0.21379976"
                           z3="8.63303"
                           zFract="0.3885252"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.93566"
                           xFract="0.2293436"
                           y3="4.50524"
                           yFract="0.53379621"
                           z3="8.6563"
                           zFract="0.38957246"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.3096"
                           xFract="0.74758294"
                           y3="0.02426"
                           yFract="0.00287441"
                           z3="4.27106"
                           zFract="0.19221692"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07657"
                           xFract="0.2460391"
                           y3="4.22072"
                           yFract="0.50008531"
                           z3="4.26465"
                           zFract="0.19192844"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="-0.03674"
                           xFract="-0.00435308"
                           y3="6.30898"
                           yFract="0.74750948"
                           z3="4.24925"
                           zFract="0.19123537"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01344"
                           xFract="0.00159242"
                           y3="-0.02715"
                           yFract="-0.00321682"
                           z3="6.41967"
                           zFract="0.28891404"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.04574"
                           xFract="0.00541943"
                           y3="2.20281"
                           yFract="0.26099645"
                           z3="6.38315"
                           zFract="0.28727048"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12445"
                           xFract="0.25171209"
                           y3="0.07746"
                           yFract="0.00917773"
                           z3="6.17149"
                           zFract="0.27774482"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11462"
                           xFract="-0.01358057"
                           y3="0.02916"
                           yFract="0.00345498"
                           z3="4.29067"
                           zFract="0.19309946"/>
                     <atom elementType="O"
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                           x3="-0.26425"
                           xFract="-0.03130924"
                           y3="-0.05374"
                           yFract="-0.0063673"
                           z3="8.52573"
                           zFract="0.38369622"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24591706"
                           y3="2.13512"
                           yFract="0.2529763"
                           z3="4.13059"
                           zFract="0.18589514"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.316">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.60149"
                           xFract="0.54520024"
                           y3="4.39179"
                           yFract="0.52035427"
                           z3="9.36174"
                           zFract="0.42132043"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31889"
                           xFract="0.74868365"
                           y3="4.23648"
                           yFract="0.50195261"
                           z3="4.22833"
                           zFract="0.19029388"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00122"
                           xFract="0.00014455"
                           y3="2.1411"
                           yFract="0.25368483"
                           z3="4.28113"
                           zFract="0.19267012"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21516"
                           xFract="0.49942654"
                           y3="6.34295"
                           yFract="0.75153436"
                           z3="4.18944"
                           zFract="0.18854365"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2775"
                           xFract="0.74377962"
                           y3="0.10556"
                           yFract="0.01250711"
                           z3="8.46248"
                           zFract="0.38084968"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31467"
                           xFract="0.74818365"
                           y3="6.34129"
                           yFract="0.75133768"
                           z3="6.42939"
                           zFract="0.28935149"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20655"
                           xFract="0.4984064"
                           y3="0.0861"
                           yFract="0.01020142"
                           z3="6.35277"
                           zFract="0.28590324"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.28149"
                           xFract="0.86273578"
                           y3="3.41752"
                           yFract="0.40491943"
                           z3="9.03683"
                           zFract="0.40669802"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11165"
                           xFract="0.2501955"
                           y3="6.42426"
                           yFract="0.76116825"
                           z3="6.38264"
                           zFract="0.28724752"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.18949"
                           xFract="0.49638507"
                           y3="2.13984"
                           yFract="0.25353555"
                           z3="4.20122"
                           zFract="0.18907381"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32552"
                           xFract="0.74946919"
                           y3="2.20103"
                           yFract="0.26078555"
                           z3="6.38912"
                           zFract="0.28753915"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25758"
                           xFract="0.50445261"
                           y3="4.26313"
                           yFract="0.50511019"
                           z3="6.41523"
                           zFract="0.28871422"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.06115"
                           xFract="-0.00724526"
                           y3="4.27185"
                           yFract="0.50614336"
                           z3="6.48484"
                           zFract="0.29184698"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.20419"
                           xFract="-0.02419313"
                           y3="6.47114"
                           yFract="0.76672275"
                           z3="8.91553"
                           zFract="0.40123897"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.24231"
                           xFract="0.26567654"
                           y3="-0.07051"
                           yFract="-0.00835427"
                           z3="8.81994"
                           zFract="0.39693699"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08881"
                           xFract="0.24748934"
                           y3="0.03169"
                           yFract="0.00375474"
                           z3="4.18731"
                           zFract="0.18844779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18905"
                           xFract="0.49633294"
                           y3="2.08829"
                           yFract="0.24742773"
                           z3="8.69143"
                           zFract="0.39115347"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14806"
                           xFract="0.25450948"
                           y3="2.15092"
                           yFract="0.25484834"
                           z3="6.41318"
                           zFract="0.28862196"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26724"
                           xFract="0.50559716"
                           y3="6.51917"
                           yFract="0.77241351"
                           z3="8.49635"
                           zFract="0.38237399"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.41741"
                           xFract="0.04945616"
                           y3="1.80292"
                           yFract="0.21361611"
                           z3="8.6345"
                           zFract="0.38859136"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9387"
                           xFract="0.22970379"
                           y3="4.5035"
                           yFract="0.53359005"
                           z3="8.65818"
                           zFract="0.38965707"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.30993"
                           xFract="0.74762204"
                           y3="0.02416"
                           yFract="0.00286256"
                           z3="4.27094"
                           zFract="0.19221152"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07725"
                           xFract="0.24611967"
                           y3="4.22102"
                           yFract="0.50012085"
                           z3="4.26449"
                           zFract="0.19192124"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03662"
                           xFract="-0.00433886"
                           y3="6.30864"
                           yFract="0.74746919"
                           z3="4.24964"
                           zFract="0.19125293"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01357"
                           xFract="0.00160782"
                           y3="-0.02751"
                           yFract="-0.00325948"
                           z3="6.42014"
                           zFract="0.28893519"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04618"
                           xFract="0.00547156"
                           y3="2.20271"
                           yFract="0.2609846"
                           z3="6.38305"
                           zFract="0.28726598"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12506"
                           xFract="0.25178436"
                           y3="0.07836"
                           yFract="0.00928436"
                           z3="6.17187"
                           zFract="0.27776193"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11508"
                           xFract="-0.01363507"
                           y3="0.02862"
                           yFract="0.003391"
                           z3="4.29141"
                           zFract="0.19313276"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.26383"
                           xFract="-0.03125948"
                           y3="-0.05372"
                           yFract="-0.00636493"
                           z3="8.52558"
                           zFract="0.38368947"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.07603"
                           xFract="0.24597512"
                           y3="2.13471"
                           yFract="0.25292773"
                           z3="4.12985"
                           zFract="0.18586184"/>
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                           xFract="0.27208886"
                           y3="1.84592"
                           yFract="0.2187109"
                           z3="8.97211"
                           zFract="0.40378533"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49756872"
                           y3="2.19513"
                           yFract="0.26008649"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.01013389"
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                           xFract="0.5000"
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                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.24826185"
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                           xFract="0.2500"
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                           xFract="0.24556398"
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                           yFract="0.50492417"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.317">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.54570616"
                           y3="4.39132"
                           yFract="0.52029858"
                           z3="9.36168"
                           zFract="0.42131773"/>
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                           xFract="0.74867536"
                           y3="4.23512"
                           yFract="0.50179147"
                           z3="4.22675"
                           zFract="0.19022277"/>
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                           xFract="0.00013152"
                           y3="2.14099"
                           yFract="0.2536718"
                           z3="4.28119"
                           zFract="0.19267282"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21556"
                           xFract="0.49947393"
                           y3="6.34281"
                           yFract="0.75151777"
                           z3="4.1909"
                           zFract="0.18860936"/>
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                           xFract="0.74361256"
                           y3="0.10592"
                           yFract="0.01254976"
                           z3="8.46323"
                           zFract="0.38088344"/>
                     <atom elementType="Ni"
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                           x3="6.3144"
                           xFract="0.74815166"
                           y3="6.34093"
                           yFract="0.75129502"
                           z3="6.43098"
                           zFract="0.28942304"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20625"
                           xFract="0.49837085"
                           y3="0.08548"
                           yFract="0.01012796"
                           z3="6.35436"
                           zFract="0.2859748"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="7.28265"
                           xFract="0.86287322"
                           y3="3.41275"
                           yFract="0.40435427"
                           z3="9.03474"
                           zFract="0.40660396"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11204"
                           xFract="0.25024171"
                           y3="6.42431"
                           yFract="0.76117417"
                           z3="6.38449"
                           zFract="0.28733078"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19001"
                           xFract="0.49644668"
                           y3="2.13962"
                           yFract="0.25350948"
                           z3="4.20173"
                           zFract="0.18909676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32621"
                           xFract="0.74955095"
                           y3="2.20003"
                           yFract="0.26066706"
                           z3="6.38932"
                           zFract="0.28754815"/>
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                           id="a20"
                           x3="4.25766"
                           xFract="0.50446209"
                           y3="4.26176"
                           yFract="0.50494787"
                           z3="6.4144"
                           zFract="0.28867687"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.06145"
                           xFract="-0.00728081"
                           y3="4.27055"
                           yFract="0.50598934"
                           z3="6.48585"
                           zFract="0.29189244"/>
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                           x3="-0.20345"
                           xFract="-0.02410545"
                           y3="6.46999"
                           yFract="0.76658649"
                           z3="8.91495"
                           zFract="0.40121287"/>
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                           id="a24"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.24384"
                           xFract="0.26585782"
                           y3="-0.07211"
                           yFract="-0.00854384"
                           z3="8.82572"
                           zFract="0.39719712"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.08867"
                           xFract="0.24747275"
                           y3="0.03107"
                           yFract="0.00368128"
                           z3="4.18757"
                           zFract="0.1884595"/>
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                           x3="4.18949"
                           xFract="0.49638507"
                           y3="2.08666"
                           yFract="0.2472346"
                           z3="8.69227"
                           zFract="0.39119127"/>
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                           id="a29"
                           x3="2.1489"
                           xFract="0.254609"
                           y3="2.15035"
                           yFract="0.25478081"
                           z3="6.41207"
                           zFract="0.28857201"/>
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                           id="a30"
                           x3="4.26783"
                           xFract="0.50566706"
                           y3="6.51868"
                           yFract="0.77235545"
                           z3="8.49845"
                           zFract="0.3824685"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.42037"
                           xFract="0.04980687"
                           y3="1.80243"
                           yFract="0.21355806"
                           z3="8.63586"
                           zFract="0.38865257"/>
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                           x3="1.94154"
                           xFract="0.23004028"
                           y3="4.50208"
                           yFract="0.5334218"
                           z3="8.6598"
                           zFract="0.38972997"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74766588"
                           y3="0.02387"
                           yFract="0.0028282"
                           z3="4.27056"
                           zFract="0.19219442"/>
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                           xFract="0.24618602"
                           y3="4.22139"
                           yFract="0.50016469"
                           z3="4.26432"
                           zFract="0.19191359"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00433649"
                           y3="6.3083"
                           yFract="0.74742891"
                           z3="4.25039"
                           zFract="0.19128668"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a49" order="S"/>
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                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
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                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
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                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.319">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.61064"
                           xFract="0.54628436"
                           y3="4.38983"
                           yFract="0.52012204"
                           z3="9.3599"
                           zFract="0.42123762"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31884"
                           xFract="0.74867773"
                           y3="4.23319"
                           yFract="0.5015628"
                           z3="4.22513"
                           zFract="0.19014986"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00098"
                           xFract="0.00011611"
                           y3="2.14083"
                           yFract="0.25365284"
                           z3="4.28156"
                           zFract="0.19268947"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21603"
                           xFract="0.49952962"
                           y3="6.34253"
                           yFract="0.7514846"
                           z3="4.19249"
                           zFract="0.18868092"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27545"
                           xFract="0.74353673"
                           y3="0.1056"
                           yFract="0.01251185"
                           z3="8.46398"
                           zFract="0.38091719"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31407"
                           xFract="0.74811256"
                           y3="6.34066"
                           yFract="0.75126303"
                           z3="6.43321"
                           zFract="0.2895234"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20586"
                           xFract="0.49832464"
                           y3="0.08445"
                           yFract="0.01000592"
                           z3="6.35638"
                           zFract="0.28606571"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.28651"
                           xFract="0.86333057"
                           y3="3.40959"
                           yFract="0.40397986"
                           z3="9.03264"
                           zFract="0.40650945"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11263"
                           xFract="0.25031161"
                           y3="6.42416"
                           yFract="0.7611564"
                           z3="6.38719"
                           zFract="0.2874523"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19078"
                           xFract="0.49653791"
                           y3="2.13906"
                           yFract="0.25344313"
                           z3="4.20198"
                           zFract="0.18910801"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32704"
                           xFract="0.74964929"
                           y3="2.19868"
                           yFract="0.26050711"
                           z3="6.38922"
                           zFract="0.28754365"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25752"
                           xFract="0.5044455"
                           y3="4.25967"
                           yFract="0.50470024"
                           z3="6.41291"
                           zFract="0.28860981"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.06166"
                           xFract="-0.00730569"
                           y3="4.2686"
                           yFract="0.50575829"
                           z3="6.48712"
                           zFract="0.29194959"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.20282"
                           xFract="-0.02403081"
                           y3="6.47032"
                           yFract="0.76662559"
                           z3="8.91332"
                           zFract="0.40113951"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.24583"
                           xFract="0.2660936"
                           y3="-0.07447"
                           yFract="-0.00882346"
                           z3="8.83456"
                           zFract="0.39759496"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08855"
                           xFract="0.24745853"
                           y3="0.02995"
                           yFract="0.00354858"
                           z3="4.18808"
                           zFract="0.18848245"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18885"
                           xFract="0.49630924"
                           y3="2.08461"
                           yFract="0.24699171"
                           z3="8.69369"
                           zFract="0.39125518"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15013"
                           xFract="0.25475474"
                           y3="2.14926"
                           yFract="0.25465166"
                           z3="6.41051"
                           zFract="0.2885018"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2678"
                           xFract="0.50566351"
                           y3="6.51784"
                           yFract="0.77225592"
                           z3="8.50156"
                           zFract="0.38260846"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.42603"
                           xFract="0.05047749"
                           y3="1.80181"
                           yFract="0.2134846"
                           z3="8.63781"
                           zFract="0.38874032"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.94538"
                           xFract="0.23049526"
                           y3="4.50007"
                           yFract="0.53318365"
                           z3="8.66218"
                           zFract="0.38983708"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31076"
                           xFract="0.74772038"
                           y3="0.02315"
                           yFract="0.00274289"
                           z3="4.26992"
                           zFract="0.19216562"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07845"
                           xFract="0.24626185"
                           y3="4.22184"
                           yFract="0.50021801"
                           z3="4.26413"
                           zFract="0.19190504"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03674"
                           xFract="-0.00435308"
                           y3="6.30772"
                           yFract="0.74736019"
                           z3="4.25183"
                           zFract="0.19135149"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01543"
                           xFract="0.0018282"
                           y3="-0.02835"
                           yFract="-0.003359"
                           z3="6.4225"
                           zFract="0.2890414"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.04699"
                           xFract="0.00556754"
                           y3="2.20284"
                           yFract="0.2610"
                           z3="6.38309"
                           zFract="0.28726778"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1261"
                           xFract="0.25190758"
                           y3="0.07925"
                           yFract="0.00938981"
                           z3="6.17389"
                           zFract="0.27785284"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.01372156"
                           y3="0.02695"
                           yFract="0.00319313"
                           z3="4.29256"
                           zFract="0.19318452"/>
                     <atom elementType="O"
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                           xFract="-0.03103791"
                           y3="-0.05528"
                           yFract="-0.00654976"
                           z3="8.52561"
                           zFract="0.38369082"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24617891"
                           y3="2.13386"
                           yFract="0.25282701"
                           z3="4.12875"
                           zFract="0.18581233"/>
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                           xFract="0.27288626"
                           y3="1.83781"
                           yFract="0.21775"
                           z3="9.00143"
                           zFract="0.40510486"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49759834"
                           y3="2.19455"
                           yFract="0.26001777"
                           z3="6.24074"
                           zFract="0.28086139"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74503791"
                           y3="0.08231"
                           yFract="0.00975237"
                           z3="6.39476"
                           zFract="0.28779298"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50943246"
                           y3="0.02893"
                           yFract="0.00342773"
                           z3="4.24357"
                           zFract="0.19097975"/>
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                           xFract="0.51882346"
                           y3="0.12286"
                           yFract="0.01455687"
                           z3="8.41375"
                           zFract="0.37865662"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.33901"
                           xFract="0.75106754"
                           y3="2.18853"
                           yFract="0.2593045"
                           z3="4.24541"
                           zFract="0.19106256"/>
                     <atom elementType="O"
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                           x3="6.14868"
                           xFract="0.72851659"
                           y3="2.09694"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.321">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.61704"
                           xFract="0.54704265"
                           y3="4.3860"
                           yFract="0.51966825"
                           z3="9.35483"
                           zFract="0.42100945"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.31942"
                           xFract="0.74874645"
                           y3="4.23128"
                           yFract="0.50133649"
                           z3="4.22412"
                           zFract="0.19010441"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00152"
                           xFract="0.00018009"
                           y3="2.14033"
                           yFract="0.2535936"
                           z3="4.28245"
                           zFract="0.19272952"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21655"
                           xFract="0.49959123"
                           y3="6.34164"
                           yFract="0.75137915"
                           z3="4.19362"
                           zFract="0.18873177"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.27888"
                           xFract="0.74394313"
                           y3="0.10421"
                           yFract="0.01234716"
                           z3="8.46461"
                           zFract="0.38094554"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31396"
                           xFract="0.74809953"
                           y3="6.34016"
                           yFract="0.75120379"
                           z3="6.43592"
                           zFract="0.28964536"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20588"
                           xFract="0.49832701"
                           y3="0.08256"
                           yFract="0.00978199"
                           z3="6.35863"
                           zFract="0.28616697"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.29338"
                           xFract="0.86414455"
                           y3="3.40876"
                           yFract="0.40388152"
                           z3="9.0305"
                           zFract="0.40641314"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11354"
                           xFract="0.25041943"
                           y3="6.42308"
                           yFract="0.76102844"
                           z3="6.3913"
                           zFract="0.28763726"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19192"
                           xFract="0.49667299"
                           y3="2.13731"
                           yFract="0.25323578"
                           z3="4.20118"
                           zFract="0.18907201"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3280"
                           xFract="0.74976303"
                           y3="2.19642"
                           yFract="0.26023934"
                           z3="6.3887"
                           zFract="0.28752025"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25732"
                           xFract="0.5044218"
                           y3="4.25664"
                           yFract="0.50434123"
                           z3="6.41033"
                           zFract="0.2884937"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.06109"
                           xFract="-0.00723815"
                           y3="4.26595"
                           yFract="0.50544431"
                           z3="6.48859"
                           zFract="0.29201575"/>
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                           x3="-0.20202"
                           xFract="-0.02393602"
                           y3="6.47097"
                           yFract="0.76670261"
                           z3="8.90997"
                           zFract="0.40098875"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.24876"
                           xFract="0.26644076"
                           y3="-0.08001"
                           yFract="-0.00947986"
                           z3="8.85005"
                           zFract="0.39829208"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.08857"
                           xFract="0.2474609"
                           y3="0.02786"
                           yFract="0.00330095"
                           z3="4.18922"
                           zFract="0.18853375"/>
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                           id="a28"
                           x3="4.18753"
                           xFract="0.49615284"
                           y3="2.08247"
                           yFract="0.24673815"
                           z3="8.69642"
                           zFract="0.39137804"/>
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                           id="a29"
                           x3="2.15148"
                           xFract="0.25491469"
                           y3="2.1473"
                           yFract="0.25441943"
                           z3="6.40803"
                           zFract="0.28839019"/>
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                           id="a30"
                           x3="4.2678"
                           xFract="0.50566351"
                           y3="6.51627"
                           yFract="0.77206991"
                           z3="8.50638"
                           zFract="0.38282538"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.43855"
                           xFract="0.0519609"
                           y3="1.80002"
                           yFract="0.21327251"
                           z3="8.64081"
                           zFract="0.38887534"/>
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                           x3="1.95042"
                           xFract="0.23109242"
                           y3="4.4969"
                           yFract="0.53280806"
                           z3="8.66611"
                           zFract="0.39001395"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74777844"
                           y3="0.02128"
                           yFract="0.00252133"
                           z3="4.26921"
                           zFract="0.19213366"/>
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                           xFract="0.2463282"
                           y3="4.22183"
                           yFract="0.50021682"
                           z3="4.26387"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           zFract="0.28917912"/>
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                           xFract="0.0000"
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                           z3="0.0000"
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                           xFract="0.0000"
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                           yFract="0.26093246"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.322">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.61969"
                           xFract="0.54735664"
                           y3="4.38316"
                           yFract="0.51933175"
                           z3="9.35121"
                           zFract="0.42084653"/>
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                           x3="6.32019"
                           xFract="0.74883768"
                           y3="4.2316"
                           yFract="0.50137441"
                           z3="4.2248"
                           zFract="0.19013501"/>
                     <atom elementType="Ni"
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                           x3="0.00261"
                           xFract="0.00030924"
                           y3="2.13982"
                           yFract="0.25353318"
                           z3="4.28302"
                           zFract="0.19275518"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21661"
                           xFract="0.49959834"
                           y3="6.34078"
                           yFract="0.75127725"
                           z3="4.19302"
                           zFract="0.18870477"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28437"
                           xFract="0.7445936"
                           y3="0.1032"
                           yFract="0.01222749"
                           z3="8.46456"
                           zFract="0.38094329"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31431"
                           xFract="0.748141"
                           y3="6.33963"
                           yFract="0.751141"
                           z3="6.43639"
                           zFract="0.28966652"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20657"
                           xFract="0.49840877"
                           y3="0.08147"
                           yFract="0.00965284"
                           z3="6.3589"
                           zFract="0.28617912"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.29579"
                           xFract="0.86443009"
                           y3="3.4100"
                           yFract="0.40402844"
                           z3="9.03002"
                           zFract="0.40639154"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11394"
                           xFract="0.25046682"
                           y3="6.42182"
                           yFract="0.76087915"
                           z3="6.39308"
                           zFract="0.28771737"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19236"
                           xFract="0.49672512"
                           y3="2.13569"
                           yFract="0.25304384"
                           z3="4.19983"
                           zFract="0.18901125"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32822"
                           xFract="0.7497891"
                           y3="2.19515"
                           yFract="0.26008886"
                           z3="6.38838"
                           zFract="0.28750585"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25744"
                           xFract="0.50443602"
                           y3="4.25559"
                           yFract="0.50421682"
                           z3="6.40912"
                           zFract="0.28843924"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05998"
                           xFract="-0.00710664"
                           y3="4.26522"
                           yFract="0.50535782"
                           z3="6.48884"
                           zFract="0.292027"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.20152"
                           xFract="-0.02387678"
                           y3="6.46983"
                           yFract="0.76656754"
                           z3="8.90815"
                           zFract="0.40090684"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.2501"
                           xFract="0.26659953"
                           y3="-0.08463"
                           yFract="-0.01002725"
                           z3="8.85876"
                           zFract="0.39868407"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08877"
                           xFract="0.2474846"
                           y3="0.02667"
                           yFract="0.00315995"
                           z3="4.19003"
                           zFract="0.18857021"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18759"
                           xFract="0.49615995"
                           y3="2.08239"
                           yFract="0.24672867"
                           z3="8.6981"
                           zFract="0.39145365"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15146"
                           xFract="0.25491232"
                           y3="2.14632"
                           yFract="0.25430332"
                           z3="6.4068"
                           zFract="0.28833483"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26856"
                           xFract="0.50575355"
                           y3="6.51536"
                           yFract="0.77196209"
                           z3="8.5085"
                           zFract="0.38292079"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.44743"
                           xFract="0.05301303"
                           y3="1.79823"
                           yFract="0.21306043"
                           z3="8.64215"
                           zFract="0.38893564"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.95188"
                           xFract="0.2312654"
                           y3="4.49537"
                           yFract="0.53262678"
                           z3="8.66812"
                           zFract="0.39010441"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31129"
                           xFract="0.74778318"
                           y3="0.01979"
                           yFract="0.00234479"
                           z3="4.26927"
                           zFract="0.19213636"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07892"
                           xFract="0.24631754"
                           y3="4.22111"
                           yFract="0.50013152"
                           z3="4.26376"
                           zFract="0.19188839"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a38"
                           x3="-0.03794"
                           xFract="-0.00449526"
                           y3="6.30564"
                           yFract="0.74711374"
                           z3="4.25641"
                           zFract="0.19155761"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.01898"
                           xFract="0.00224882"
                           y3="-0.02951"
                           yFract="-0.00349645"
                           z3="6.42735"
                           zFract="0.28925968"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.0502"
                           xFract="0.00594787"
                           y3="2.2013"
                           yFract="0.26081754"
                           z3="6.38313"
                           zFract="0.28726958"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.12716"
                           xFract="0.25203318"
                           y3="0.07796"
                           yFract="0.00923697"
                           z3="6.17783"
                           zFract="0.27803015"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.11528"
                           xFract="-0.01365877"
                           y3="0.02428"
                           yFract="0.00287678"
                           z3="4.29397"
                           zFract="0.19324797"/>
                     <atom elementType="O"
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                           xFract="-0.03098341"
                           y3="-0.05381"
                           yFract="-0.00637559"
                           z3="8.52628"
                           zFract="0.38372097"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24642062"
                           y3="2.13251"
                           yFract="0.25266706"
                           z3="4.1270"
                           zFract="0.18573357"/>
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                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.324">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.62479"
                           xFract="0.5479609"
                           y3="4.38105"
                           yFract="0.51908175"
                           z3="9.35071"
                           zFract="0.42082403"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32097"
                           xFract="0.74893009"
                           y3="4.23193"
                           yFract="0.50141351"
                           z3="4.22556"
                           zFract="0.19016922"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00383"
                           xFract="0.00045379"
                           y3="2.13917"
                           yFract="0.25345616"
                           z3="4.28346"
                           zFract="0.19277498"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2166"
                           xFract="0.49959716"
                           y3="6.33974"
                           yFract="0.75115403"
                           z3="4.19236"
                           zFract="0.18867507"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28787"
                           xFract="0.74500829"
                           y3="0.10275"
                           yFract="0.01217417"
                           z3="8.46446"
                           zFract="0.38093879"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31465"
                           xFract="0.74818128"
                           y3="6.33901"
                           yFract="0.75106754"
                           z3="6.43653"
                           zFract="0.28967282"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20751"
                           xFract="0.49852014"
                           y3="0.08035"
                           yFract="0.00952014"
                           z3="6.35915"
                           zFract="0.28619037"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.29697"
                           xFract="0.86456991"
                           y3="3.40964"
                           yFract="0.40398578"
                           z3="9.02896"
                           zFract="0.40634383"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11444"
                           xFract="0.25052607"
                           y3="6.42039"
                           yFract="0.76070972"
                           z3="6.39469"
                           zFract="0.28778983"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19274"
                           xFract="0.49677014"
                           y3="2.13401"
                           yFract="0.25284479"
                           z3="4.19847"
                           zFract="0.18895005"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32835"
                           xFract="0.7498045"
                           y3="2.19393"
                           yFract="0.25994431"
                           z3="6.38815"
                           zFract="0.2874955"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25767"
                           xFract="0.50446327"
                           y3="4.25471"
                           yFract="0.50411256"
                           z3="6.40809"
                           zFract="0.28839289"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05873"
                           xFract="-0.00695853"
                           y3="4.26461"
                           yFract="0.50528555"
                           z3="6.48896"
                           zFract="0.2920324"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.20092"
                           xFract="-0.02380569"
                           y3="6.46854"
                           yFract="0.76641469"
                           z3="8.90633"
                           zFract="0.40082493"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.25156"
                           xFract="0.26677251"
                           y3="-0.08933"
                           yFract="-0.01058412"
                           z3="8.86777"
                           zFract="0.39908956"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0890"
                           xFract="0.24751185"
                           y3="0.02546"
                           yFract="0.00301659"
                           z3="4.19094"
                           zFract="0.18861116"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18769"
                           xFract="0.4961718"
                           y3="2.08193"
                           yFract="0.24667417"
                           z3="8.69981"
                           zFract="0.3915306"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15141"
                           xFract="0.2549064"
                           y3="2.14533"
                           yFract="0.25418602"
                           z3="6.4056"
                           zFract="0.28828083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.26966"
                           xFract="0.50588389"
                           y3="6.5147"
                           yFract="0.77188389"
                           z3="8.51026"
                           zFract="0.3830"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.4558"
                           xFract="0.05400474"
                           y3="1.79688"
                           yFract="0.21290047"
                           z3="8.64331"
                           zFract="0.38898785"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.95347"
                           xFract="0.23145379"
                           y3="4.49404"
                           yFract="0.53246919"
                           z3="8.66991"
                           zFract="0.39018497"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31145"
                           xFract="0.74780213"
                           y3="0.01826"
                           yFract="0.00216351"
                           z3="4.26955"
                           zFract="0.19214896"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07881"
                           xFract="0.2463045"
                           y3="4.22017"
                           yFract="0.50002014"
                           z3="4.26361"
                           zFract="0.19188164"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03849"
                           xFract="-0.00456043"
                           y3="6.30482"
                           yFract="0.74701659"
                           z3="4.25806"
                           zFract="0.19163186"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02018"
                           xFract="0.002391"
                           y3="-0.02982"
                           yFract="-0.00353318"
                           z3="6.42893"
                           zFract="0.28933078"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.05212"
                           xFract="0.00617536"
                           y3="2.20016"
                           yFract="0.26068246"
                           z3="6.38308"
                           zFract="0.28726733"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12745"
                           xFract="0.25206754"
                           y3="0.07692"
                           yFract="0.00911374"
                           z3="6.17913"
                           zFract="0.27808866"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11462"
                           xFract="-0.01358057"
                           y3="0.02332"
                           yFract="0.00276303"
                           z3="4.29448"
                           zFract="0.19327093"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.26113"
                           xFract="-0.03093957"
                           y3="-0.0520"
                           yFract="-0.00616114"
                           z3="8.52679"
                           zFract="0.38374392"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24646445"
                           y3="2.13199"
                           yFract="0.25260545"
                           z3="4.12629"
                           zFract="0.18570162"/>
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                           xFract="0.27396209"
                           y3="1.81775"
                           yFract="0.21537322"
                           z3="9.06333"
                           zFract="0.40789064"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49805924"
                           y3="2.18999"
                           yFract="0.25947749"
                           z3="6.24049"
                           zFract="0.28085014"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74522393"
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                           yFract="0.00911848"
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                           xFract="0.5000"
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                           yFract="0.24798934"
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                           xFract="0.00070261"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.24609005"
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                           yFract="0.50368602"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.325">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.54886848"
                           y3="4.37789"
                           yFract="0.51870735"
                           z3="9.34997"
                           zFract="0.42079073"/>
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                           xFract="0.74906991"
                           y3="4.23242"
                           yFract="0.50147156"
                           z3="4.22671"
                           zFract="0.19022097"/>
                     <atom elementType="Ni"
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                           x3="0.00567"
                           xFract="0.0006718"
                           y3="2.13821"
                           yFract="0.25334242"
                           z3="4.28413"
                           zFract="0.19280513"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21659"
                           xFract="0.49959597"
                           y3="6.33819"
                           yFract="0.75097038"
                           z3="4.19138"
                           zFract="0.18863096"/>
                     <atom elementType="Ni"
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                           x3="6.29312"
                           xFract="0.74563033"
                           y3="0.10208"
                           yFract="0.01209479"
                           z3="8.4643"
                           zFract="0.38093159"/>
                     <atom elementType="Ni"
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                           x3="6.31514"
                           xFract="0.74823934"
                           y3="6.33807"
                           yFract="0.75095616"
                           z3="6.43674"
                           zFract="0.28968227"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20892"
                           xFract="0.4986872"
                           y3="0.07868"
                           yFract="0.00932227"
                           z3="6.35952"
                           zFract="0.28620702"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.29876"
                           xFract="0.86478199"
                           y3="3.4091"
                           yFract="0.4039218"
                           z3="9.02737"
                           zFract="0.40627228"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11519"
                           xFract="0.25061493"
                           y3="6.41826"
                           yFract="0.76045735"
                           z3="6.3971"
                           zFract="0.28789829"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19331"
                           xFract="0.49683768"
                           y3="2.13148"
                           yFract="0.25254502"
                           z3="4.19643"
                           zFract="0.18885824"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32854"
                           xFract="0.74982701"
                           y3="2.19209"
                           yFract="0.2597263"
                           z3="6.38781"
                           zFract="0.2874802"/>
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                           id="a20"
                           x3="4.25801"
                           xFract="0.50450355"
                           y3="4.25339"
                           yFract="0.50395616"
                           z3="6.40655"
                           zFract="0.28832358"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.05686"
                           xFract="-0.00673697"
                           y3="4.26371"
                           yFract="0.50517891"
                           z3="6.48913"
                           zFract="0.29204005"/>
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                           id="a23"
                           x3="-0.20002"
                           xFract="-0.02369905"
                           y3="6.46659"
                           yFract="0.76618365"
                           z3="8.9036"
                           zFract="0.40070207"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a25"
                           x3="2.25375"
                           xFract="0.26703199"
                           y3="-0.09639"
                           yFract="-0.01142062"
                           z3="8.88128"
                           zFract="0.39969757"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.08935"
                           xFract="0.24755332"
                           y3="0.02365"
                           yFract="0.00280213"
                           z3="4.19231"
                           zFract="0.18867282"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18783"
                           xFract="0.49618839"
                           y3="2.08122"
                           yFract="0.24659005"
                           z3="8.70239"
                           zFract="0.39164671"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15134"
                           xFract="0.2548981"
                           y3="2.14384"
                           yFract="0.25400948"
                           z3="6.40381"
                           zFract="0.28820027"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2713"
                           xFract="0.5060782"
                           y3="6.51372"
                           yFract="0.77176777"
                           z3="8.51291"
                           zFract="0.38311926"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.46836"
                           xFract="0.05549289"
                           y3="1.79485"
                           yFract="0.21265995"
                           z3="8.64505"
                           zFract="0.38906616"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.95584"
                           xFract="0.2317346"
                           y3="4.49203"
                           yFract="0.53223104"
                           z3="8.67259"
                           zFract="0.39030558"/>
                     <atom elementType="Zn"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74782938"
                           y3="0.01595"
                           yFract="0.00188981"
                           z3="4.26997"
                           zFract="0.19216787"/>
                     <atom elementType="Zn"
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                           x3="2.07866"
                           xFract="0.24628673"
                           y3="4.21877"
                           yFract="0.49985427"
                           z3="4.26339"
                           zFract="0.19187174"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00465877"
                           y3="6.30361"
                           yFract="0.74687322"
                           z3="4.26055"
                           zFract="0.19174392"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
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                     <bond atomRefs2="a25 a32" order="S"/>
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
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                     <bond atomRefs2="a35 a57" order="S"/>
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                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.327">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.62782"
                           xFract="0.54831991"
                           y3="4.37967"
                           yFract="0.51891825"
                           z3="9.35034"
                           zFract="0.42080738"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32143"
                           xFract="0.7489846"
                           y3="4.23191"
                           yFract="0.50141114"
                           z3="4.22591"
                           zFract="0.19018497"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00456"
                           xFract="0.00054028"
                           y3="2.13871"
                           yFract="0.25340166"
                           z3="4.28362"
                           zFract="0.19278218"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21658"
                           xFract="0.49959479"
                           y3="6.33905"
                           yFract="0.75107227"
                           z3="4.19208"
                           zFract="0.18866247"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28832"
                           xFract="0.74506161"
                           y3="0.10289"
                           yFract="0.01219076"
                           z3="8.46439"
                           zFract="0.38093564"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31479"
                           xFract="0.74819787"
                           y3="6.33858"
                           yFract="0.75101659"
                           z3="6.43653"
                           zFract="0.28967282"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20814"
                           xFract="0.49859479"
                           y3="0.07969"
                           yFract="0.00944194"
                           z3="6.35941"
                           zFract="0.28620207"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.29732"
                           xFract="0.86461137"
                           y3="3.40845"
                           yFract="0.40384479"
                           z3="9.0279"
                           zFract="0.40629613"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11484"
                           xFract="0.25057346"
                           y3="6.41949"
                           yFract="0.76060308"
                           z3="6.39562"
                           zFract="0.28783168"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19296"
                           xFract="0.49679621"
                           y3="2.13302"
                           yFract="0.25272749"
                           z3="4.19779"
                           zFract="0.18891944"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32841"
                           xFract="0.74981161"
                           y3="2.19323"
                           yFract="0.25986137"
                           z3="6.38805"
                           zFract="0.287491"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25785"
                           xFract="0.5044846"
                           y3="4.25417"
                           yFract="0.50404858"
                           z3="6.40757"
                           zFract="0.28836949"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05795"
                           xFract="-0.00686611"
                           y3="4.26421"
                           yFract="0.50523815"
                           z3="6.4890"
                           zFract="0.2920342"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.20049"
                           xFract="-0.02375474"
                           y3="6.46795"
                           yFract="0.76634479"
                           z3="8.9052"
                           zFract="0.40077408"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.25257"
                           xFract="0.26689218"
                           y3="-0.09207"
                           yFract="-0.01090877"
                           z3="8.8735"
                           zFract="0.39934743"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08915"
                           xFract="0.24752962"
                           y3="0.02471"
                           yFract="0.00292773"
                           z3="4.19156"
                           zFract="0.18863906"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18763"
                           xFract="0.49616469"
                           y3="2.08117"
                           yFract="0.24658412"
                           z3="8.70085"
                           zFract="0.39157741"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1515"
                           xFract="0.25491706"
                           y3="2.14469"
                           yFract="0.25411019"
                           z3="6.40491"
                           zFract="0.28824977"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27045"
                           xFract="0.50597749"
                           y3="6.51445"
                           yFract="0.77185427"
                           z3="8.51114"
                           zFract="0.3830396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.46032"
                           xFract="0.05454028"
                           y3="1.79648"
                           yFract="0.21285308"
                           z3="8.64392"
                           zFract="0.3890153"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.95467"
                           xFract="0.23159597"
                           y3="4.49333"
                           yFract="0.53238507"
                           z3="8.67086"
                           zFract="0.39022772"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31167"
                           xFract="0.7478282"
                           y3="0.01734"
                           yFract="0.0020545"
                           z3="4.26982"
                           zFract="0.19216112"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07881"
                           xFract="0.2463045"
                           y3="4.21953"
                           yFract="0.49994431"
                           z3="4.26349"
                           zFract="0.19187624"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03874"
                           xFract="-0.00459005"
                           y3="6.30438"
                           yFract="0.74696445"
                           z3="4.25901"
                           zFract="0.19167462"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02092"
                           xFract="0.00247867"
                           y3="-0.02999"
                           yFract="-0.00355332"
                           z3="6.42976"
                           zFract="0.28936814"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.05335"
                           xFract="0.00632109"
                           y3="2.19942"
                           yFract="0.26059479"
                           z3="6.38303"
                           zFract="0.28726508"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12768"
                           xFract="0.25209479"
                           y3="0.07623"
                           yFract="0.00903199"
                           z3="6.17984"
                           zFract="0.27812061"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="-0.1142"
                           xFract="-0.01353081"
                           y3="0.02268"
                           yFract="0.0026872"
                           z3="4.29484"
                           zFract="0.19328713"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.03085071"
                           y3="-0.05109"
                           yFract="-0.00605332"
                           z3="8.52723"
                           zFract="0.38376373"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2464846"
                           y3="2.13164"
                           yFract="0.25256398"
                           z3="4.12582"
                           zFract="0.18568047"/>
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                           xFract="0.27418957"
                           y3="1.81436"
                           yFract="0.21497156"
                           z3="9.07335"
                           zFract="0.40834158"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20412"
                           xFract="0.49811848"
                           y3="2.18894"
                           yFract="0.25935308"
                           z3="6.24028"
                           zFract="0.28084068"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74524408"
                           y3="0.07628"
                           yFract="0.00903791"
                           z3="6.39756"
                           zFract="0.28791899"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50968246"
                           y3="0.02544"
                           yFract="0.00301422"
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                     <atom elementType="O"
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                           xFract="0.51914336"
                           y3="0.12037"
                           yFract="0.01426185"
                           z3="8.41683"
                           zFract="0.37879523"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.34112"
                           xFract="0.75131754"
                           y3="2.18431"
                           yFract="0.2588045"
                           z3="4.24226"
                           zFract="0.19092079"/>
                     <atom elementType="O"
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                           x3="6.14948"
                           xFract="0.72861137"
                           y3="2.09282"
                           yFract="0.24796445"
                           z3="8.53446"
                           zFract="0.38408911"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.329">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.63445"
                           xFract="0.54910545"
                           y3="4.37577"
                           yFract="0.51845616"
                           z3="9.34902"
                           zFract="0.42074797"/>
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                           x3="6.32233"
                           xFract="0.74909123"
                           y3="4.23042"
                           yFract="0.5012346"
                           z3="4.22592"
                           zFract="0.19018542"/>
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                           x3="0.0062"
                           xFract="0.0007346"
                           y3="2.1372"
                           yFract="0.25322275"
                           z3="4.28321"
                           zFract="0.19276373"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21641"
                           xFract="0.49957464"
                           y3="6.33702"
                           yFract="0.75083175"
                           z3="4.19221"
                           zFract="0.18866832"/>
                     <atom elementType="Ni"
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                           x3="6.27818"
                           xFract="0.74386019"
                           y3="0.1060"
                           yFract="0.01255924"
                           z3="8.46419"
                           zFract="0.38092664"/>
                     <atom elementType="Ni"
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                           x3="6.31475"
                           xFract="0.74819313"
                           y3="6.33725"
                           yFract="0.750859"
                           z3="6.43596"
                           zFract="0.28964716"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.21002"
                           xFract="0.49881754"
                           y3="0.07823"
                           yFract="0.00926896"
                           z3="6.3608"
                           zFract="0.28626463"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="7.29563"
                           xFract="0.86441114"
                           y3="3.39913"
                           yFract="0.40274052"
                           z3="9.02266"
                           zFract="0.40606031"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1164"
                           xFract="0.25075829"
                           y3="6.41713"
                           yFract="0.76032346"
                           z3="6.39748"
                           zFract="0.28791539"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.19346"
                           xFract="0.49685545"
                           y3="2.13093"
                           yFract="0.25247986"
                           z3="4.19716"
                           zFract="0.18889109"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74981517"
                           y3="2.19192"
                           yFract="0.25970616"
                           z3="6.38805"
                           zFract="0.287491"/>
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                           xFract="0.50457109"
                           y3="4.25291"
                           yFract="0.50389929"
                           z3="6.40699"
                           zFract="0.28834338"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="4.26304"
                           yFract="0.50509953"
                           z3="6.48893"
                           zFract="0.29203105"/>
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                           xFract="-0.02357583"
                           y3="6.46787"
                           yFract="0.76633531"
                           z3="8.90238"
                           zFract="0.40064716"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26726659"
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                           zFract="0.40003105"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08962"
                           xFract="0.24758531"
                           y3="0.02278"
                           yFract="0.00269905"
                           z3="4.19341"
                           zFract="0.18872232"/>
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                           xFract="0.49606043"
                           y3="2.07621"
                           yFract="0.24599645"
                           z3="8.70318"
                           zFract="0.39168227"/>
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                           xFract="0.25502962"
                           y3="2.14289"
                           yFract="0.25389692"
                           z3="6.40346"
                           zFract="0.28818452"/>
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                           xFract="0.50629739"
                           y3="6.51479"
                           yFract="0.77189455"
                           z3="8.51191"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.05534242"
                           y3="1.79839"
                           yFract="0.21307938"
                           z3="8.64468"
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                           xFract="0.23211848"
                           y3="4.4924"
                           yFract="0.53227488"
                           z3="8.67223"
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                           yFract="0.0000"
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                           y3="0.01532"
                           yFract="0.00181517"
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                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.330">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.63178"
                           xFract="0.5487891"
                           y3="4.37734"
                           yFract="0.51864218"
                           z3="9.34955"
                           zFract="0.42077183"/>
                     <atom elementType="Ni"
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                           x3="6.32196"
                           xFract="0.74904739"
                           y3="4.23102"
                           yFract="0.50130569"
                           z3="4.22592"
                           zFract="0.19018542"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00554"
                           xFract="0.0006564"
                           y3="2.13781"
                           yFract="0.25329502"
                           z3="4.28338"
                           zFract="0.19277138"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21648"
                           xFract="0.49958294"
                           y3="6.33784"
                           yFract="0.75092891"
                           z3="4.19216"
                           zFract="0.18866607"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28226"
                           xFract="0.7443436"
                           y3="0.10475"
                           yFract="0.01241114"
                           z3="8.46427"
                           zFract="0.38093024"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31477"
                           xFract="0.7481955"
                           y3="6.33778"
                           yFract="0.7509218"
                           z3="6.43619"
                           zFract="0.28965752"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20926"
                           xFract="0.49872749"
                           y3="0.07882"
                           yFract="0.00933886"
                           z3="6.36024"
                           zFract="0.28623942"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.29631"
                           xFract="0.86449171"
                           y3="3.40288"
                           yFract="0.40318483"
                           z3="9.02477"
                           zFract="0.40615527"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11577"
                           xFract="0.25068365"
                           y3="6.41808"
                           yFract="0.76043602"
                           z3="6.39673"
                           zFract="0.28788164"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19326"
                           xFract="0.49683175"
                           y3="2.13177"
                           yFract="0.25257938"
                           z3="4.19741"
                           zFract="0.18890234"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32842"
                           xFract="0.7498128"
                           y3="2.19245"
                           yFract="0.25976896"
                           z3="6.38805"
                           zFract="0.287491"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25829"
                           xFract="0.50453673"
                           y3="4.25342"
                           yFract="0.50395972"
                           z3="6.40722"
                           zFract="0.28835374"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05676"
                           xFract="-0.00672512"
                           y3="4.26351"
                           yFract="0.50515521"
                           z3="6.48896"
                           zFract="0.2920324"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19959"
                           xFract="-0.0236481"
                           y3="6.4679"
                           yFract="0.76633886"
                           z3="8.90352"
                           zFract="0.40069847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.25446"
                           xFract="0.26711611"
                           y3="-0.09543"
                           yFract="-0.01130687"
                           z3="8.88257"
                           zFract="0.39975563"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08943"
                           xFract="0.2475628"
                           y3="0.02355"
                           yFract="0.00279028"
                           z3="4.19266"
                           zFract="0.18868857"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1871"
                           xFract="0.4961019"
                           y3="2.0782"
                           yFract="0.24623223"
                           z3="8.70224"
                           zFract="0.39163996"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15206"
                           xFract="0.25498341"
                           y3="2.14362"
                           yFract="0.25398341"
                           z3="6.40404"
                           zFract="0.28821062"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27206"
                           xFract="0.50616825"
                           y3="6.51465"
                           yFract="0.77187796"
                           z3="8.5116"
                           zFract="0.38306031"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.46436"
                           xFract="0.05501896"
                           y3="1.79762"
                           yFract="0.21298815"
                           z3="8.64437"
                           zFract="0.38903555"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9573"
                           xFract="0.23190758"
                           y3="4.49278"
                           yFract="0.53231991"
                           z3="8.67168"
                           zFract="0.39026463"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31249"
                           xFract="0.74792536"
                           y3="0.01614"
                           yFract="0.00191232"
                           z3="4.2706"
                           zFract="0.19219622"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07902"
                           xFract="0.24632938"
                           y3="4.21833"
                           yFract="0.49980213"
                           z3="4.26317"
                           zFract="0.19186184"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03873"
                           xFract="-0.00458886"
                           y3="6.30395"
                           yFract="0.74691351"
                           z3="4.26011"
                           zFract="0.19172412"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02196"
                           xFract="0.0026019"
                           y3="-0.0302"
                           yFract="-0.0035782"
                           z3="6.43042"
                           zFract="0.28939784"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.05536"
                           xFract="0.00655924"
                           y3="2.19823"
                           yFract="0.26045379"
                           z3="6.38284"
                           zFract="0.28725653"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.12819"
                           xFract="0.25215521"
                           y3="0.0750"
                           yFract="0.00888626"
                           z3="6.18045"
                           zFract="0.27814806"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11351"
                           xFract="-0.01344905"
                           y3="0.02157"
                           yFract="0.00255569"
                           z3="4.29553"
                           zFract="0.19331818"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.25728"
                           xFract="-0.03048341"
                           y3="-0.05059"
                           yFract="-0.00599408"
                           z3="8.52833"
                           zFract="0.38381323"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.08038"
                           xFract="0.24649052"
                           y3="2.1310"
                           yFract="0.25248815"
                           z3="4.1250"
                           zFract="0.18564356"/>
                     <atom elementType="O"
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                           x3="2.31941"
                           xFract="0.27481161"
                           y3="1.80917"
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                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.332">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.63114"
                           xFract="0.54871327"
                           y3="4.37487"
                           yFract="0.51834953"
                           z3="9.34586"
                           zFract="0.42060576"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32207"
                           xFract="0.74906043"
                           y3="4.22979"
                           yFract="0.50115995"
                           z3="4.22548"
                           zFract="0.19016562"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00587"
                           xFract="0.0006955"
                           y3="2.13713"
                           yFract="0.25321445"
                           z3="4.28284"
                           zFract="0.19274707"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21652"
                           xFract="0.49958768"
                           y3="6.33709"
                           yFract="0.75084005"
                           z3="4.19254"
                           zFract="0.18868317"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28005"
                           xFract="0.74408175"
                           y3="0.10618"
                           yFract="0.01258057"
                           z3="8.4644"
                           zFract="0.38093609"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31481"
                           xFract="0.74820024"
                           y3="6.3372"
                           yFract="0.75085308"
                           z3="6.43588"
                           zFract="0.28964356"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20968"
                           xFract="0.49877725"
                           y3="0.07824"
                           yFract="0.00927014"
                           z3="6.36065"
                           zFract="0.28625788"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.29887"
                           xFract="0.86479502"
                           y3="3.40165"
                           yFract="0.4030391"
                           z3="9.02324"
                           zFract="0.40608641"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11654"
                           xFract="0.25077488"
                           y3="6.41736"
                           yFract="0.76035071"
                           z3="6.39725"
                           zFract="0.28790504"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19347"
                           xFract="0.49685664"
                           y3="2.1312"
                           yFract="0.25251185"
                           z3="4.19768"
                           zFract="0.18891449"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32859"
                           xFract="0.74983294"
                           y3="2.19237"
                           yFract="0.25975948"
                           z3="6.38777"
                           zFract="0.2874784"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.25866"
                           xFract="0.50458057"
                           y3="4.25287"
                           yFract="0.50389455"
                           z3="6.40744"
                           zFract="0.28836364"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0561"
                           xFract="-0.00664692"
                           y3="4.26292"
                           yFract="0.50508531"
                           z3="6.48899"
                           zFract="0.29203375"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19887"
                           xFract="-0.0235628"
                           y3="6.46901"
                           yFract="0.76647038"
                           z3="8.90248"
                           zFract="0.40065167"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.25579"
                           xFract="0.2672737"
                           y3="-0.0972"
                           yFract="-0.01151659"
                           z3="8.88835"
                           zFract="0.40001575"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.08967"
                           xFract="0.24759123"
                           y3="0.02285"
                           yFract="0.00270735"
                           z3="4.19328"
                           zFract="0.18871647"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18706"
                           xFract="0.49609716"
                           y3="2.0758"
                           yFract="0.24594787"
                           z3="8.70295"
                           zFract="0.39167192"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15277"
                           xFract="0.25506754"
                           y3="2.14283"
                           yFract="0.25388981"
                           z3="6.40374"
                           zFract="0.28819712"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.27311"
                           xFract="0.50629265"
                           y3="6.51458"
                           yFract="0.77186967"
                           z3="8.51123"
                           zFract="0.38304365"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.46628"
                           xFract="0.05524645"
                           y3="1.79896"
                           yFract="0.21314692"
                           z3="8.64444"
                           zFract="0.3890387"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.95911"
                           xFract="0.23212204"
                           y3="4.49281"
                           yFract="0.53232346"
                           z3="8.67203"
                           zFract="0.39028038"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31312"
                           xFract="0.7480"
                           y3="0.01564"
                           yFract="0.00185308"
                           z3="4.27118"
                           zFract="0.19222232"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07929"
                           xFract="0.24636137"
                           y3="4.2176"
                           yFract="0.49971564"
                           z3="4.26292"
                           zFract="0.19185059"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03829"
                           xFract="-0.00453673"
                           y3="6.30384"
                           yFract="0.74690047"
                           z3="4.26053"
                           zFract="0.19174302"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0225"
                           xFract="0.00266588"
                           y3="-0.03037"
                           yFract="-0.00359834"
                           z3="6.43088"
                           zFract="0.28941854"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.05654"
                           xFract="0.00669905"
                           y3="2.19752"
                           yFract="0.26036967"
                           z3="6.38265"
                           zFract="0.28724797"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1288"
                           xFract="0.25222749"
                           y3="0.07417"
                           yFract="0.00878791"
                           z3="6.18054"
                           zFract="0.27815212"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11317"
                           xFract="-0.01340877"
                           y3="0.02079"
                           yFract="0.00246327"
                           z3="4.29601"
                           zFract="0.19333978"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.25645"
                           xFract="-0.03038507"
                           y3="-0.0506"
                           yFract="-0.00599526"
                           z3="8.52897"
                           zFract="0.38384203"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24648697"
                           y3="2.13063"
                           yFract="0.25244431"
                           z3="4.12442"
                           zFract="0.18561746"/>
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                           xFract="0.27518365"
                           y3="1.80557"
                           yFract="0.21393009"
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                           zFract="0.40941449"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.4980237"
                           y3="2.18629"
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                           zFract="0.28077678"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.333">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.54882583"
                           y3="4.37395"
                           yFract="0.51824052"
                           z3="9.34559"
                           zFract="0.42059361"/>
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                           xFract="0.74905569"
                           y3="4.22906"
                           yFract="0.50107346"
                           z3="4.22515"
                           zFract="0.19015077"/>
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                           xFract="0.00070261"
                           y3="2.13671"
                           yFract="0.25316469"
                           z3="4.28244"
                           zFract="0.19272907"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21661"
                           xFract="0.49959834"
                           y3="6.33673"
                           yFract="0.75079739"
                           z3="4.19278"
                           zFract="0.18869397"/>
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                           xFract="0.74414455"
                           y3="0.10674"
                           yFract="0.01264692"
                           z3="8.46455"
                           zFract="0.38094284"/>
                     <atom elementType="Ni"
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                           x3="6.31491"
                           xFract="0.74821209"
                           y3="6.33688"
                           yFract="0.75081517"
                           z3="6.43573"
                           zFract="0.28963681"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20973"
                           xFract="0.49878318"
                           y3="0.07788"
                           yFract="0.00922749"
                           z3="6.36074"
                           zFract="0.28626193"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.30115"
                           xFract="0.86506517"
                           y3="3.4017"
                           yFract="0.40304502"
                           z3="9.02249"
                           zFract="0.40605266"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1170"
                           xFract="0.25082938"
                           y3="6.41707"
                           yFract="0.76031635"
                           z3="6.39749"
                           zFract="0.28791584"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19356"
                           xFract="0.4968673"
                           y3="2.13096"
                           yFract="0.25248341"
                           z3="4.19794"
                           zFract="0.18892619"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.32878"
                           xFract="0.74985545"
                           y3="2.19246"
                           yFract="0.25977014"
                           z3="6.38753"
                           zFract="0.2874676"/>
                     <atom elementType="Mg"
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                           x3="4.2589"
                           xFract="0.504609"
                           y3="4.25252"
                           yFract="0.50385308"
                           z3="6.40781"
                           zFract="0.28838029"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.05577"
                           xFract="-0.00660782"
                           y3="4.26255"
                           yFract="0.50504147"
                           z3="6.48904"
                           zFract="0.292036"/>
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                           id="a23"
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                           xFract="-0.02350829"
                           y3="6.46983"
                           yFract="0.76656754"
                           z3="8.90197"
                           zFract="0.40062871"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.26736493"
                           y3="-0.09824"
                           yFract="-0.01163981"
                           z3="8.89178"
                           zFract="0.40017012"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.08986"
                           xFract="0.24761374"
                           y3="0.02247"
                           yFract="0.00266232"
                           z3="4.19353"
                           zFract="0.18872772"/>
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                           id="a28"
                           x3="4.18725"
                           xFract="0.49611967"
                           y3="2.07451"
                           yFract="0.24579502"
                           z3="8.70341"
                           zFract="0.39169262"/>
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                           id="a29"
                           x3="2.15324"
                           xFract="0.25512322"
                           y3="2.14232"
                           yFract="0.25382938"
                           z3="6.40365"
                           zFract="0.28819307"/>
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                           id="a30"
                           x3="4.27377"
                           xFract="0.50637085"
                           y3="6.51436"
                           yFract="0.7718436"
                           z3="8.51077"
                           zFract="0.38302295"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.4676"
                           xFract="0.05540284"
                           y3="1.79966"
                           yFract="0.21322986"
                           z3="8.64443"
                           zFract="0.38903825"/>
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                           x3="1.96005"
                           xFract="0.23223341"
                           y3="4.4930"
                           yFract="0.53234597"
                           z3="8.67227"
                           zFract="0.39029118"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31344"
                           xFract="0.74803791"
                           y3="0.01544"
                           yFract="0.00182938"
                           z3="4.27149"
                           zFract="0.19223627"/>
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                           x3="2.07945"
                           xFract="0.24638033"
                           y3="4.21724"
                           yFract="0.49967299"
                           z3="4.26275"
                           zFract="0.19184293"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00448697"
                           y3="6.30381"
                           yFract="0.74689692"
                           z3="4.26065"
                           zFract="0.19174842"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0026955"
                           y3="-0.03048"
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                     <bond atomRefs2="a21 a42" order="S"/>
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                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
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                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
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                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
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                     <bond atomRefs2="a29 a65" order="S"/>
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                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.335">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.6354"
                           xFract="0.54921801"
                           y3="4.37137"
                           yFract="0.51793483"
                           z3="9.34563"
                           zFract="0.42059541"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32188"
                           xFract="0.74903791"
                           y3="4.22731"
                           yFract="0.50086611"
                           z3="4.22449"
                           zFract="0.19012106"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0061"
                           xFract="0.00072275"
                           y3="2.13543"
                           yFract="0.25301303"
                           z3="4.28135"
                           zFract="0.19268002"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21698"
                           xFract="0.49964218"
                           y3="6.33574"
                           yFract="0.75068009"
                           z3="4.19319"
                           zFract="0.18871242"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.2839"
                           xFract="0.74453791"
                           y3="0.10771"
                           yFract="0.01276185"
                           z3="8.46479"
                           zFract="0.38095365"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31551"
                           xFract="0.74828318"
                           y3="6.33599"
                           yFract="0.75070972"
                           z3="6.4353"
                           zFract="0.28961746"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2098"
                           xFract="0.49879147"
                           y3="0.07679"
                           yFract="0.00909834"
                           z3="6.36084"
                           zFract="0.28626643"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.30545"
                           xFract="0.86557464"
                           y3="3.40046"
                           yFract="0.4028981"
                           z3="9.01981"
                           zFract="0.40593204"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11832"
                           xFract="0.25098578"
                           y3="6.41635"
                           yFract="0.76023104"
                           z3="6.39806"
                           zFract="0.28794149"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19376"
                           xFract="0.496891"
                           y3="2.1302"
                           yFract="0.25239336"
                           z3="4.19853"
                           zFract="0.18895275"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3295"
                           xFract="0.74994076"
                           y3="2.19275"
                           yFract="0.2598045"
                           z3="6.38689"
                           zFract="0.28743879"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2597"
                           xFract="0.50470379"
                           y3="4.25141"
                           yFract="0.50372156"
                           z3="6.40914"
                           zFract="0.28844014"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05486"
                           xFract="-0.0065"
                           y3="4.26149"
                           yFract="0.50491588"
                           z3="6.48917"
                           zFract="0.29204185"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19703"
                           xFract="-0.02334479"
                           y3="6.4715"
                           yFract="0.7667654"
                           z3="8.90074"
                           zFract="0.40057336"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.25873"
                           xFract="0.26762204"
                           y3="-0.10189"
                           yFract="-0.01207227"
                           z3="8.90199"
                           zFract="0.40062961"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09045"
                           xFract="0.24768365"
                           y3="0.02143"
                           yFract="0.0025391"
                           z3="4.1940"
                           zFract="0.18874887"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18782"
                           xFract="0.4961872"
                           y3="2.07112"
                           yFract="0.24539336"
                           z3="8.70496"
                           zFract="0.39176238"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15448"
                           xFract="0.25527014"
                           y3="2.14077"
                           yFract="0.25364573"
                           z3="6.40339"
                           zFract="0.28818137"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2761"
                           xFract="0.50664692"
                           y3="6.51348"
                           yFract="0.77173934"
                           z3="8.50921"
                           zFract="0.38295275"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.47286"
                           xFract="0.05602607"
                           y3="1.80093"
                           yFract="0.21338033"
                           z3="8.64438"
                           zFract="0.389036"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96208"
                           xFract="0.23247393"
                           y3="4.49376"
                           yFract="0.53243602"
                           z3="8.67319"
                           zFract="0.39033258"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31418"
                           xFract="0.74812559"
                           y3="0.01486"
                           yFract="0.00176066"
                           z3="4.27225"
                           zFract="0.19227048"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07991"
                           xFract="0.24643483"
                           y3="4.21627"
                           yFract="0.49955806"
                           z3="4.26226"
                           zFract="0.19182088"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03651"
                           xFract="-0.00432583"
                           y3="6.30368"
                           yFract="0.74688152"
                           z3="4.26094"
                           zFract="0.19176148"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02344"
                           xFract="0.00277725"
                           y3="-0.03086"
                           yFract="-0.0036564"
                           z3="6.43266"
                           zFract="0.28949865"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.05961"
                           xFract="0.0070628"
                           y3="2.19589"
                           yFract="0.26017654"
                           z3="6.38206"
                           zFract="0.28722142"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.1309"
                           xFract="0.2524763"
                           y3="0.07244"
                           yFract="0.00858294"
                           z3="6.18041"
                           zFract="0.27814626"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.1120"
                           xFract="-0.01327014"
                           y3="0.0189"
                           yFract="0.00223934"
                           z3="4.2970"
                           zFract="0.19338434"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.03057227"
                           y3="-0.04889"
                           yFract="-0.00579265"
                           z3="8.52993"
                           zFract="0.38388524"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24647393"
                           y3="2.12943"
                           yFract="0.25230213"
                           z3="4.12284"
                           zFract="0.18554635"/>
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                           xFract="0.27569787"
                           y3="1.79645"
                           yFract="0.21284953"
                           z3="9.1176"
                           zFract="0.41033303"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49775711"
                           y3="2.18427"
                           yFract="0.25879976"
                           z3="6.23774"
                           zFract="0.28072637"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74546564"
                           y3="0.07451"
                           yFract="0.0088282"
                           z3="6.39413"
                           zFract="0.28776463"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50961493"
                           y3="0.02094"
                           yFract="0.00248104"
                           z3="4.24456"
                           zFract="0.1910243"/>
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                           x3="4.38759"
                           xFract="0.51985664"
                           y3="0.11838"
                           yFract="0.01402607"
                           z3="8.41696"
                           zFract="0.37880108"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34273"
                           xFract="0.75150829"
                           y3="2.18318"
                           yFract="0.25867062"
                           z3="4.2438"
                           zFract="0.1909901"/>
                     <atom elementType="O"
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                           x3="6.1523"
                           xFract="0.7289455"
                           y3="2.09505"
                           yFract="0.24822867"
                           z3="8.5299"
                           zFract="0.38388389"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           yFract="0.0000"
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                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.337">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.63686"
                           xFract="0.549391"
                           y3="4.36956"
                           yFract="0.51772038"
                           z3="9.34536"
                           zFract="0.42058326"/>
                     <atom elementType="Ni"
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                           x3="6.32176"
                           xFract="0.7490237"
                           y3="4.22691"
                           yFract="0.50081872"
                           z3="4.22465"
                           zFract="0.19012826"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00621"
                           xFract="0.00073578"
                           y3="2.13461"
                           yFract="0.25291588"
                           z3="4.2809"
                           zFract="0.19265977"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2174"
                           xFract="0.49969194"
                           y3="6.33527"
                           yFract="0.75062441"
                           z3="4.19294"
                           zFract="0.18870117"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28777"
                           xFract="0.74499645"
                           y3="0.10745"
                           yFract="0.01273104"
                           z3="8.46461"
                           zFract="0.38094554"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31633"
                           xFract="0.74838033"
                           y3="6.33548"
                           yFract="0.75064929"
                           z3="6.43507"
                           zFract="0.28960711"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20976"
                           xFract="0.49878673"
                           y3="0.07605"
                           yFract="0.00901066"
                           z3="6.36067"
                           zFract="0.28625878"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.30471"
                           xFract="0.86548697"
                           y3="3.39799"
                           yFract="0.40260545"
                           z3="9.01758"
                           zFract="0.40583168"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11901"
                           xFract="0.25106754"
                           y3="6.41614"
                           yFract="0.76020616"
                           z3="6.39817"
                           zFract="0.28794644"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.19377"
                           xFract="0.49689218"
                           y3="2.12968"
                           yFract="0.25233175"
                           z3="4.19863"
                           zFract="0.18895725"/>
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                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75002014"
                           y3="2.19291"
                           yFract="0.25982346"
                           z3="6.38661"
                           zFract="0.28742619"/>
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                           x3="4.26032"
                           xFract="0.50477725"
                           y3="4.2506"
                           yFract="0.50362559"
                           z3="6.41029"
                           zFract="0.2884919"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00643839"
                           y3="4.26089"
                           yFract="0.50484479"
                           z3="6.48922"
                           zFract="0.2920441"/>
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                           xFract="-0.02323815"
                           y3="6.47148"
                           yFract="0.76676303"
                           z3="8.90044"
                           zFract="0.40055986"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2677654"
                           y3="-0.10501"
                           yFract="-0.01244194"
                           z3="8.90847"
                           zFract="0.40092124"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09089"
                           xFract="0.24773578"
                           y3="0.02088"
                           yFract="0.00247393"
                           z3="4.19388"
                           zFract="0.18874347"/>
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                           id="a28"
                           x3="4.18798"
                           xFract="0.49620616"
                           y3="2.06959"
                           yFract="0.24521209"
                           z3="8.70625"
                           zFract="0.39182043"/>
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                           id="a29"
                           x3="2.15501"
                           xFract="0.25533294"
                           y3="2.13975"
                           yFract="0.25352488"
                           z3="6.40328"
                           zFract="0.28817642"/>
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                           id="a30"
                           x3="4.2781"
                           xFract="0.50688389"
                           y3="6.51264"
                           yFract="0.77163981"
                           z3="8.50792"
                           zFract="0.38289469"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.05665521"
                           y3="1.80054"
                           yFract="0.21333412"
                           z3="8.64426"
                           zFract="0.3890306"/>
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                           xFract="0.23247867"
                           y3="4.49456"
                           yFract="0.53253081"
                           z3="8.6741"
                           zFract="0.39037354"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74814692"
                           y3="0.01448"
                           yFract="0.00171564"
                           z3="4.27245"
                           zFract="0.19227948"/>
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                           xFract="0.24646209"
                           y3="4.2158"
                           yFract="0.49950237"
                           z3="4.26199"
                           zFract="0.19180873"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.338">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="4.63624"
                           xFract="0.54931754"
                           y3="4.36722"
                           yFract="0.51744313"
                           z3="9.34295"
                           zFract="0.4204748"/>
                     <atom elementType="Ni"
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                           x3="6.32168"
                           xFract="0.74901422"
                           y3="4.22684"
                           yFract="0.50081043"
                           z3="4.22508"
                           zFract="0.19014761"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00636"
                           xFract="0.00075355"
                           y3="2.13387"
                           yFract="0.2528282"
                           z3="4.28064"
                           zFract="0.19264806"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2178"
                           xFract="0.49973934"
                           y3="6.33488"
                           yFract="0.7505782"
                           z3="4.19251"
                           zFract="0.18868182"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.29066"
                           xFract="0.74533886"
                           y3="0.10719"
                           yFract="0.01270024"
                           z3="8.46426"
                           zFract="0.38092979"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31726"
                           xFract="0.74849052"
                           y3="6.33503"
                           yFract="0.75059597"
                           z3="6.43481"
                           zFract="0.28959541"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20978"
                           xFract="0.4987891"
                           y3="0.07536"
                           yFract="0.00892891"
                           z3="6.3605"
                           zFract="0.28625113"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.30345"
                           xFract="0.86533768"
                           y3="3.39576"
                           yFract="0.40234123"
                           z3="9.01549"
                           zFract="0.40573762"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.1196"
                           xFract="0.25113744"
                           y3="6.41601"
                           yFract="0.76019076"
                           z3="6.39817"
                           zFract="0.28794644"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19376"
                           xFract="0.496891"
                           y3="2.12918"
                           yFract="0.25227251"
                           z3="4.19861"
                           zFract="0.18895635"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33085"
                           xFract="0.75010071"
                           y3="2.19297"
                           yFract="0.25983057"
                           z3="6.38639"
                           zFract="0.28741629"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26088"
                           xFract="0.5048436"
                           y3="4.24981"
                           yFract="0.50353199"
                           z3="6.4114"
                           zFract="0.28854185"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05384"
                           xFract="-0.00637915"
                           y3="4.26036"
                           yFract="0.50478199"
                           z3="6.48926"
                           zFract="0.2920459"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.1953"
                           xFract="-0.02313981"
                           y3="6.47128"
                           yFract="0.76673934"
                           z3="8.9003"
                           zFract="0.40055356"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.26102"
                           xFract="0.26789336"
                           y3="-0.10817"
                           yFract="-0.01281635"
                           z3="8.91454"
                           zFract="0.40119442"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0913"
                           xFract="0.24778436"
                           y3="0.02043"
                           yFract="0.00242062"
                           z3="4.19363"
                           zFract="0.18873222"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18779"
                           xFract="0.49618365"
                           y3="2.06826"
                           yFract="0.2450545"
                           z3="8.70755"
                           zFract="0.39187894"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15536"
                           xFract="0.25537441"
                           y3="2.13883"
                           yFract="0.25341588"
                           z3="6.40316"
                           zFract="0.28817102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.2801"
                           xFract="0.50712085"
                           y3="6.51183"
                           yFract="0.77154384"
                           z3="8.50664"
                           zFract="0.38283708"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.48366"
                           xFract="0.05730569"
                           y3="1.79986"
                           yFract="0.21325355"
                           z3="8.64408"
                           zFract="0.3890225"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9617"
                           xFract="0.23242891"
                           y3="4.49543"
                           yFract="0.53263389"
                           z3="8.67501"
                           zFract="0.39041449"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31446"
                           xFract="0.74815877"
                           y3="0.01412"
                           yFract="0.00167299"
                           z3="4.27251"
                           zFract="0.19228218"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08033"
                           xFract="0.2464846"
                           y3="4.21539"
                           yFract="0.49945379"
                           z3="4.26179"
                           zFract="0.19179973"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03455"
                           xFract="-0.0040936"
                           y3="6.3033"
                           yFract="0.74683649"
                           z3="4.26095"
                           zFract="0.19176193"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02429"
                           xFract="0.00287796"
                           y3="-0.0315"
                           yFract="-0.00373223"
                           z3="6.43476"
                           zFract="0.28959316"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.06324"
                           xFract="0.00749289"
                           y3="2.19433"
                           yFract="0.25999171"
                           z3="6.38123"
                           zFract="0.28718407"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13314"
                           xFract="0.25274171"
                           y3="0.07168"
                           yFract="0.00849289"
                           z3="6.18022"
                           zFract="0.27813771"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11025"
                           xFract="-0.0130628"
                           y3="0.01759"
                           yFract="0.00208412"
                           z3="4.29747"
                           zFract="0.19340549"/>
                     <atom elementType="O"
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                           xFract="-0.03079265"
                           y3="-0.04462"
                           yFract="-0.00528673"
                           z3="8.53037"
                           zFract="0.38390504"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24647038"
                           y3="2.12806"
                           yFract="0.25213981"
                           z3="4.1211"
                           zFract="0.18546805"/>
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                           x3="2.32695"
                           xFract="0.27570498"
                           y3="1.78795"
                           yFract="0.21184242"
                           z3="9.13591"
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                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.340">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.63609"
                           xFract="0.54929976"
                           y3="4.36711"
                           yFract="0.51743009"
                           z3="9.34287"
                           zFract="0.4204712"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32172"
                           xFract="0.74901896"
                           y3="4.22704"
                           yFract="0.50083412"
                           z3="4.22536"
                           zFract="0.19016022"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00642"
                           xFract="0.00076066"
                           y3="2.13385"
                           yFract="0.25282583"
                           z3="4.28077"
                           zFract="0.19265392"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21779"
                           xFract="0.49973815"
                           y3="6.33484"
                           yFract="0.75057346"
                           z3="4.19239"
                           zFract="0.18867642"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28939"
                           xFract="0.74518839"
                           y3="0.10737"
                           yFract="0.01272156"
                           z3="8.46404"
                           zFract="0.38091989"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31746"
                           xFract="0.74851422"
                           y3="6.33503"
                           yFract="0.75059597"
                           z3="6.43472"
                           zFract="0.28959136"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.20993"
                           xFract="0.49880687"
                           y3="0.07531"
                           yFract="0.00892299"
                           z3="6.36054"
                           zFract="0.28625293"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.3041"
                           xFract="0.86541469"
                           y3="3.39672"
                           yFract="0.40245498"
                           z3="9.0157"
                           zFract="0.40574707"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11958"
                           xFract="0.25113507"
                           y3="6.41603"
                           yFract="0.76019313"
                           z3="6.39809"
                           zFract="0.28794284"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19375"
                           xFract="0.49688981"
                           y3="2.12915"
                           yFract="0.25226896"
                           z3="4.19851"
                           zFract="0.18895185"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33089"
                           xFract="0.75010545"
                           y3="2.19281"
                           yFract="0.25981161"
                           z3="6.38638"
                           zFract="0.28741584"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26084"
                           xFract="0.50483886"
                           y3="4.24975"
                           yFract="0.50352488"
                           z3="6.41146"
                           zFract="0.28854455"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05378"
                           xFract="-0.00637204"
                           y3="4.26035"
                           yFract="0.50478081"
                           z3="6.48926"
                           zFract="0.2920459"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19528"
                           xFract="-0.02313744"
                           y3="6.47152"
                           yFract="0.76676777"
                           z3="8.90035"
                           zFract="0.40055581"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.26105"
                           xFract="0.26789692"
                           y3="-0.1084"
                           yFract="-0.0128436"
                           z3="8.91484"
                           zFract="0.40120792"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.0913"
                           xFract="0.24778436"
                           y3="0.02044"
                           yFract="0.0024218"
                           z3="4.19353"
                           zFract="0.18872772"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18732"
                           xFract="0.49612796"
                           y3="2.06811"
                           yFract="0.24503673"
                           z3="8.7077"
                           zFract="0.39188569"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15525"
                           xFract="0.25536137"
                           y3="2.13884"
                           yFract="0.25341706"
                           z3="6.4031"
                           zFract="0.28816832"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28024"
                           xFract="0.50713744"
                           y3="6.51183"
                           yFract="0.77154384"
                           z3="8.50655"
                           zFract="0.38283303"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.48393"
                           xFract="0.05733768"
                           y3="1.79981"
                           yFract="0.21324763"
                           z3="8.64399"
                           zFract="0.38901845"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96159"
                           xFract="0.23241588"
                           y3="4.49558"
                           yFract="0.53265166"
                           z3="8.67502"
                           zFract="0.39041494"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31451"
                           xFract="0.74816469"
                           y3="0.01408"
                           yFract="0.00166825"
                           z3="4.2724"
                           zFract="0.19227723"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08032"
                           xFract="0.24648341"
                           y3="4.21538"
                           yFract="0.49945261"
                           z3="4.26186"
                           zFract="0.19180288"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03453"
                           xFract="-0.00409123"
                           y3="6.30324"
                           yFract="0.74682938"
                           z3="4.2609"
                           zFract="0.19175968"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02438"
                           xFract="0.00288863"
                           y3="-0.03155"
                           yFract="-0.00373815"
                           z3="6.43471"
                           zFract="0.28959091"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.06334"
                           xFract="0.00750474"
                           y3="2.19431"
                           yFract="0.25998934"
                           z3="6.38117"
                           zFract="0.28718137"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13314"
                           xFract="0.25274171"
                           y3="0.07175"
                           yFract="0.00850118"
                           z3="6.18017"
                           zFract="0.27813546"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.11017"
                           xFract="-0.01305332"
                           y3="0.01764"
                           yFract="0.00209005"
                           z3="4.29742"
                           zFract="0.19340324"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.25926"
                           xFract="-0.03071801"
                           y3="-0.04474"
                           yFract="-0.00530095"
                           z3="8.53044"
                           zFract="0.38390819"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08024"
                           xFract="0.24647393"
                           y3="2.12804"
                           yFract="0.25213744"
                           z3="4.12101"
                           zFract="0.185464"/>
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                           xFract="0.27574526"
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                           yFract="0.21182227"
                           z3="9.13634"
                           zFract="0.41117642"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.49751659"
                           y3="2.1827"
                           yFract="0.25861374"
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                           zFract="0.28073087"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.00883649"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.341">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.54921209"
                           y3="4.3657"
                           yFract="0.51726303"
                           z3="9.34154"
                           zFract="0.42041134"/>
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                           xFract="0.74902962"
                           y3="4.22763"
                           yFract="0.50090403"
                           z3="4.2264"
                           zFract="0.19020702"/>
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                           x3="0.00666"
                           xFract="0.0007891"
                           y3="2.13344"
                           yFract="0.25277725"
                           z3="4.28103"
                           zFract="0.19266562"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21792"
                           xFract="0.49975355"
                           y3="6.33456"
                           yFract="0.75054028"
                           z3="4.19182"
                           zFract="0.18865077"/>
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                           xFract="0.74488981"
                           y3="0.10778"
                           yFract="0.01277014"
                           z3="8.46321"
                           zFract="0.38088254"/>
                     <atom elementType="Ni"
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                           x3="6.31849"
                           xFract="0.74863626"
                           y3="6.33483"
                           yFract="0.75057227"
                           z3="6.43434"
                           zFract="0.28957426"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21037"
                           xFract="0.498859"
                           y3="0.07486"
                           yFract="0.00886967"
                           z3="6.36057"
                           zFract="0.28625428"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.3055"
                           xFract="0.86558057"
                           y3="3.39858"
                           yFract="0.40267536"
                           z3="9.01537"
                           zFract="0.40573222"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11979"
                           xFract="0.25115995"
                           y3="6.41606"
                           yFract="0.76019668"
                           z3="6.39783"
                           zFract="0.28793114"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19373"
                           xFract="0.49688744"
                           y3="2.12882"
                           yFract="0.25222986"
                           z3="4.1982"
                           zFract="0.18893789"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
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                           xFract="0.75015877"
                           y3="2.19234"
                           yFract="0.25975592"
                           z3="6.38627"
                           zFract="0.28741089"/>
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                           x3="4.2610"
                           xFract="0.50485782"
                           y3="4.24921"
                           yFract="0.5034609"
                           z3="6.41212"
                           zFract="0.28857426"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00632346"
                           y3="4.26009"
                           yFract="0.50475"
                           z3="6.4893"
                           zFract="0.2920477"/>
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                           id="a23"
                           x3="-0.19485"
                           xFract="-0.02308649"
                           y3="6.47215"
                           yFract="0.76684242"
                           z3="8.90046"
                           zFract="0.40056076"/>
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                           id="a24"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           x3="2.26165"
                           xFract="0.26796801"
                           y3="-0.11053"
                           yFract="-0.01309597"
                           z3="8.91852"
                           zFract="0.40137354"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09149"
                           xFract="0.24780687"
                           y3="0.02028"
                           yFract="0.00240284"
                           z3="4.19313"
                           zFract="0.18870972"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18583"
                           xFract="0.49595142"
                           y3="2.06706"
                           yFract="0.24491232"
                           z3="8.70873"
                           zFract="0.39193204"/>
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                           id="a29"
                           x3="2.1551"
                           xFract="0.2553436"
                           y3="2.13844"
                           yFract="0.25336967"
                           z3="6.40288"
                           zFract="0.28815842"/>
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                           x3="4.28154"
                           xFract="0.50729147"
                           y3="6.51146"
                           yFract="0.7715"
                           z3="8.50568"
                           zFract="0.38279388"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.48723"
                           xFract="0.05772867"
                           y3="1.79936"
                           yFract="0.21319431"
                           z3="8.64364"
                           zFract="0.3890027"/>
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                           xFract="0.23235545"
                           y3="4.4964"
                           yFract="0.53274882"
                           z3="8.67546"
                           zFract="0.39043474"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74818602"
                           y3="0.01378"
                           yFract="0.0016327"
                           z3="4.27212"
                           zFract="0.19226463"/>
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                           x3="2.08036"
                           xFract="0.24648815"
                           y3="4.21515"
                           yFract="0.49942536"
                           z3="4.26197"
                           zFract="0.19180783"/>
                     <atom elementType="Zn"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00403081"
                           y3="6.30296"
                           yFract="0.74679621"
                           z3="4.26072"
                           zFract="0.19175158"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00294431"
                           y3="-0.03184"
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                           z3="6.4350"
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                     <bond atomRefs2="a21 a42" order="S"/>
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                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
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                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
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                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
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                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
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                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
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                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.343">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.63648"
                           xFract="0.54934597"
                           y3="4.36547"
                           yFract="0.51723578"
                           z3="9.3429"
                           zFract="0.42047255"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32194"
                           xFract="0.74904502"
                           y3="4.22799"
                           yFract="0.50094668"
                           z3="4.22725"
                           zFract="0.19024527"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00683"
                           xFract="0.00080924"
                           y3="2.1333"
                           yFract="0.25276066"
                           z3="4.2813"
                           zFract="0.19267777"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21798"
                           xFract="0.49976066"
                           y3="6.33438"
                           yFract="0.75051896"
                           z3="4.19162"
                           zFract="0.18864176"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28561"
                           xFract="0.74474052"
                           y3="0.10811"
                           yFract="0.01280924"
                           z3="8.46262"
                           zFract="0.38085599"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.31924"
                           xFract="0.74872512"
                           y3="6.33477"
                           yFract="0.75056517"
                           z3="6.4340"
                           zFract="0.28955896"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21079"
                           xFract="0.49890877"
                           y3="0.07464"
                           yFract="0.0088436"
                           z3="6.3605"
                           zFract="0.28625113"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.30619"
                           xFract="0.86566232"
                           y3="3.39887"
                           yFract="0.40270972"
                           z3="9.01489"
                           zFract="0.40571062"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.11993"
                           xFract="0.25117654"
                           y3="6.41613"
                           yFract="0.76020498"
                           z3="6.39755"
                           zFract="0.28791854"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19376"
                           xFract="0.496891"
                           y3="2.12866"
                           yFract="0.2522109"
                           z3="4.19807"
                           zFract="0.18893204"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33158"
                           xFract="0.7501872"
                           y3="2.1918"
                           yFract="0.25969194"
                           z3="6.3863"
                           zFract="0.28741224"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26096"
                           xFract="0.50485308"
                           y3="4.24883"
                           yFract="0.50341588"
                           z3="6.41256"
                           zFract="0.28859406"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05309"
                           xFract="-0.00629028"
                           y3="4.25995"
                           yFract="0.50473341"
                           z3="6.48933"
                           zFract="0.29204905"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19466"
                           xFract="-0.02306398"
                           y3="6.47288"
                           yFract="0.76692891"
                           z3="8.90066"
                           zFract="0.40056976"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.26203"
                           xFract="0.26801303"
                           y3="-0.11181"
                           yFract="-0.01324763"
                           z3="8.92096"
                           zFract="0.40148335"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09159"
                           xFract="0.24781872"
                           y3="0.02025"
                           yFract="0.00239929"
                           z3="4.19288"
                           zFract="0.18869847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18482"
                           xFract="0.49583175"
                           y3="2.06633"
                           yFract="0.24482583"
                           z3="8.70939"
                           zFract="0.39196175"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15495"
                           xFract="0.25532583"
                           y3="2.13831"
                           yFract="0.25335427"
                           z3="6.40261"
                           zFract="0.28814626"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28237"
                           xFract="0.50738981"
                           y3="6.51116"
                           yFract="0.77146445"
                           z3="8.50509"
                           zFract="0.38276733"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.48859"
                           xFract="0.05788981"
                           y3="1.79933"
                           yFract="0.21319076"
                           z3="8.6433"
                           zFract="0.3889874"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96106"
                           xFract="0.23235308"
                           y3="4.49705"
                           yFract="0.53282583"
                           z3="8.6755"
                           zFract="0.39043654"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31489"
                           xFract="0.74820972"
                           y3="0.01363"
                           yFract="0.00161493"
                           z3="4.27183"
                           zFract="0.19225158"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0804"
                           xFract="0.24649289"
                           y3="4.21501"
                           yFract="0.49940877"
                           z3="4.26215"
                           zFract="0.19181593"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03374"
                           xFract="-0.00399763"
                           y3="6.30274"
                           yFract="0.74677014"
                           z3="4.2605"
                           zFract="0.19174167"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.0252"
                           xFract="0.00298578"
                           y3="-0.03205"
                           yFract="-0.00379739"
                           z3="6.43513"
                           zFract="0.28960981"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.06505"
                           xFract="0.00770735"
                           y3="2.19366"
                           yFract="0.25991232"
                           z3="6.38057"
                           zFract="0.28715437"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13391"
                           xFract="0.25283294"
                           y3="0.0719"
                           yFract="0.00851896"
                           z3="6.17974"
                           zFract="0.27811611"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10915"
                           xFract="-0.01293246"
                           y3="0.01755"
                           yFract="0.00207938"
                           z3="4.29726"
                           zFract="0.19339604"/>
                     <atom elementType="O"
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                           xFract="-0.03041943"
                           y3="-0.04395"
                           yFract="-0.00520735"
                           z3="8.53083"
                           zFract="0.38392574"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24650355"
                           y3="2.12749"
                           yFract="0.25207227"
                           z3="4.11994"
                           zFract="0.18541584"/>
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                           xFract="0.27600118"
                           y3="1.78366"
                           yFract="0.21133412"
                           z3="9.14533"
                           zFract="0.41158101"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49752014"
                           y3="2.18206"
                           yFract="0.25853791"
                           z3="6.23869"
                           zFract="0.28076913"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74559834"
                           y3="0.07478"
                           yFract="0.00886019"
                           z3="6.39259"
                           zFract="0.28769532"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50966588"
                           y3="0.01871"
                           yFract="0.00221682"
                           z3="4.24328"
                           zFract="0.1909667"/>
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                           xFract="0.52034242"
                           y3="0.11564"
                           yFract="0.01370142"
                           z3="8.41391"
                           zFract="0.37866382"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34315"
                           xFract="0.75155806"
                           y3="2.18043"
                           yFract="0.25834479"
                           z3="4.24553"
                           zFract="0.19106796"/>
                     <atom elementType="O"
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                           x3="6.15274"
                           xFract="0.72899763"
                           y3="2.09122"
                           yFract="0.24777488"
                           z3="8.52621"
                           zFract="0.38371782"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                           yFract="0.0000"
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                           yFract="0.2533519"
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                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.345">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="4.63548"
                           xFract="0.54922749"
                           y3="4.36373"
                           yFract="0.51702962"
                           z3="9.34259"
                           zFract="0.4204586"/>
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                           x3="6.32247"
                           xFract="0.74910782"
                           y3="4.22836"
                           yFract="0.50099052"
                           z3="4.22914"
                           zFract="0.19033033"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00724"
                           xFract="0.00085782"
                           y3="2.13329"
                           yFract="0.25275948"
                           z3="4.28198"
                           zFract="0.19270837"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21814"
                           xFract="0.49977962"
                           y3="6.33388"
                           yFract="0.75045972"
                           z3="4.19177"
                           zFract="0.18864851"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28678"
                           xFract="0.74487915"
                           y3="0.10825"
                           yFract="0.01282583"
                           z3="8.46143"
                           zFract="0.38080243"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32127"
                           xFract="0.74896564"
                           y3="6.33475"
                           yFract="0.7505628"
                           z3="6.4330"
                           zFract="0.28951395"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21207"
                           xFract="0.49906043"
                           y3="0.07425"
                           yFract="0.00879739"
                           z3="6.35998"
                           zFract="0.28622772"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.30641"
                           xFract="0.86568839"
                           y3="3.39571"
                           yFract="0.40233531"
                           z3="9.01247"
                           zFract="0.40560171"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12048"
                           xFract="0.25124171"
                           y3="6.41646"
                           yFract="0.76024408"
                           z3="6.39658"
                           zFract="0.28787489"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.19403"
                           xFract="0.49692299"
                           y3="2.12842"
                           yFract="0.25218246"
                           z3="4.19784"
                           zFract="0.18892169"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75023578"
                           y3="2.18998"
                           yFract="0.2594763"
                           z3="6.38662"
                           zFract="0.28742664"/>
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                           x3="4.26064"
                           xFract="0.50481517"
                           y3="4.24784"
                           yFract="0.50329858"
                           z3="6.41359"
                           zFract="0.28864041"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00621682"
                           y3="4.25972"
                           yFract="0.50470616"
                           z3="6.48941"
                           zFract="0.29205266"/>
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                           x3="-0.19426"
                           xFract="-0.02301659"
                           y3="6.47497"
                           yFract="0.76717654"
                           z3="8.9017"
                           zFract="0.40061656"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.26315"
                           xFract="0.26814573"
                           y3="-0.1150"
                           yFract="-0.01362559"
                           z3="8.9276"
                           zFract="0.40178218"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09183"
                           xFract="0.24784716"
                           y3="0.02028"
                           yFract="0.00240284"
                           z3="4.19232"
                           zFract="0.18867327"/>
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                           x3="4.18292"
                           xFract="0.49560664"
                           y3="2.06409"
                           yFract="0.24456043"
                           z3="8.71081"
                           zFract="0.39202565"/>
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                           id="a29"
                           x3="2.15471"
                           xFract="0.25529739"
                           y3="2.13825"
                           yFract="0.25334716"
                           z3="6.40158"
                           zFract="0.28809991"/>
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                           x3="4.28474"
                           xFract="0.50767062"
                           y3="6.50994"
                           yFract="0.77131991"
                           z3="8.5035"
                           zFract="0.38269577"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.49069"
                           xFract="0.05813863"
                           y3="1.79988"
                           yFract="0.21325592"
                           z3="8.64238"
                           zFract="0.38894599"/>
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                           xFract="0.23241706"
                           y3="4.49907"
                           yFract="0.53306517"
                           z3="8.67507"
                           zFract="0.39041719"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.74830095"
                           y3="0.0133"
                           yFract="0.00157583"
                           z3="4.27087"
                           zFract="0.19220837"/>
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                           xFract="0.24651777"
                           y3="4.21463"
                           yFract="0.49936374"
                           z3="4.26285"
                           zFract="0.19184743"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.74669194"
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                           y3="4.2200"
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                           z3="0.0000"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.346">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="4.63425"
                           xFract="0.54908175"
                           y3="4.36301"
                           yFract="0.51694431"
                           z3="9.3415"
                           zFract="0.42040954"/>
                     <atom elementType="Ni"
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                           x3="6.32258"
                           xFract="0.74912085"
                           y3="4.22823"
                           yFract="0.50097512"
                           z3="4.22932"
                           zFract="0.19033843"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00732"
                           xFract="0.0008673"
                           y3="2.13333"
                           yFract="0.25276422"
                           z3="4.28201"
                           zFract="0.19270972"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.21824"
                           xFract="0.49979147"
                           y3="6.33375"
                           yFract="0.75044431"
                           z3="4.19193"
                           zFract="0.18865572"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28766"
                           xFract="0.74498341"
                           y3="0.1082"
                           yFract="0.01281991"
                           z3="8.46127"
                           zFract="0.38079523"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32169"
                           xFract="0.7490154"
                           y3="6.33472"
                           yFract="0.75055924"
                           z3="6.43276"
                           zFract="0.28950315"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21229"
                           xFract="0.49908649"
                           y3="0.07417"
                           yFract="0.00878791"
                           z3="6.35983"
                           zFract="0.28622097"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.30685"
                           xFract="0.86574052"
                           y3="3.39531"
                           yFract="0.40228791"
                           z3="9.01206"
                           zFract="0.40558326"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12068"
                           xFract="0.2512654"
                           y3="6.41657"
                           yFract="0.76025711"
                           z3="6.39634"
                           zFract="0.28786409"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19415"
                           xFract="0.4969372"
                           y3="2.12841"
                           yFract="0.25218128"
                           z3="4.19788"
                           zFract="0.18892349"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33203"
                           xFract="0.75024052"
                           y3="2.18963"
                           yFract="0.25943483"
                           z3="6.38666"
                           zFract="0.28742844"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26059"
                           xFract="0.50480924"
                           y3="4.2476"
                           yFract="0.50327014"
                           z3="6.4138"
                           zFract="0.28864986"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.05237"
                           xFract="-0.00620498"
                           y3="4.25969"
                           yFract="0.50470261"
                           z3="6.48947"
                           zFract="0.29205536"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19415"
                           xFract="-0.02300355"
                           y3="6.47519"
                           yFract="0.76720261"
                           z3="8.90209"
                           zFract="0.40063411"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.26347"
                           xFract="0.26818365"
                           y3="-0.11587"
                           yFract="-0.01372867"
                           z3="8.92918"
                           zFract="0.40185329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09188"
                           xFract="0.24785308"
                           y3="0.02029"
                           yFract="0.00240403"
                           z3="4.19222"
                           zFract="0.18866877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18289"
                           xFract="0.49560308"
                           y3="2.06351"
                           yFract="0.24449171"
                           z3="8.71105"
                           zFract="0.39203645"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15476"
                           xFract="0.25530332"
                           y3="2.13826"
                           yFract="0.25334834"
                           z3="6.40132"
                           zFract="0.28808821"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28545"
                           xFract="0.50775474"
                           y3="6.50962"
                           yFract="0.77128199"
                           z3="8.50309"
                           zFract="0.38267732"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.49161"
                           xFract="0.05824763"
                           y3="1.79997"
                           yFract="0.21326659"
                           z3="8.64227"
                           zFract="0.38894104"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.96165"
                           xFract="0.23242299"
                           y3="4.49953"
                           yFract="0.53311967"
                           z3="8.67499"
                           zFract="0.39041359"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31585"
                           xFract="0.74832346"
                           y3="0.01324"
                           yFract="0.00156872"
                           z3="4.27065"
                           zFract="0.19219847"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08069"
                           xFract="0.24652725"
                           y3="4.21454"
                           yFract="0.49935308"
                           z3="4.2630"
                           zFract="0.19185419"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.0329"
                           xFract="-0.0038981"
                           y3="6.30196"
                           yFract="0.74667773"
                           z3="4.25949"
                           zFract="0.19169622"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02651"
                           xFract="0.003141"
                           y3="-0.03282"
                           yFract="-0.00388863"
                           z3="6.43546"
                           zFract="0.28962466"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="0.06695"
                           xFract="0.00793246"
                           y3="2.1932"
                           yFract="0.25985782"
                           z3="6.37983"
                           zFract="0.28712106"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.13484"
                           xFract="0.25294313"
                           y3="0.07305"
                           yFract="0.00865521"
                           z3="6.17867"
                           zFract="0.27806796"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10808"
                           xFract="-0.01280569"
                           y3="0.01787"
                           yFract="0.0021173"
                           z3="4.2969"
                           zFract="0.19337984"/>
                     <atom elementType="O"
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                           xFract="-0.03029265"
                           y3="-0.04362"
                           yFract="-0.00516825"
                           z3="8.53056"
                           zFract="0.38391359"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08126"
                           xFract="0.24659479"
                           y3="2.12741"
                           yFract="0.2520628"
                           z3="4.11894"
                           zFract="0.18537084"/>
                     <atom elementType="O"
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                           x3="2.33331"
                           xFract="0.27645853"
                           y3="1.77659"
                           yFract="0.21049645"
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                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.348">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="4.63213"
                           xFract="0.54883057"
                           y3="4.36167"
                           yFract="0.51678555"
                           z3="9.33989"
                           zFract="0.42033708"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.32281"
                           xFract="0.7491481"
                           y3="4.22785"
                           yFract="0.50093009"
                           z3="4.22956"
                           zFract="0.19034923"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00745"
                           xFract="0.0008827"
                           y3="2.13343"
                           yFract="0.25277607"
                           z3="4.2820"
                           zFract="0.19270927"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2185"
                           xFract="0.49982227"
                           y3="6.33349"
                           yFract="0.75041351"
                           z3="4.19229"
                           zFract="0.18867192"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.28964"
                           xFract="0.74521801"
                           y3="0.10804"
                           yFract="0.01280095"
                           z3="8.46095"
                           zFract="0.38078083"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.32257"
                           xFract="0.74911967"
                           y3="6.33464"
                           yFract="0.75054976"
                           z3="6.43225"
                           zFract="0.2894802"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21272"
                           xFract="0.49913744"
                           y3="0.0740"
                           yFract="0.00876777"
                           z3="6.3595"
                           zFract="0.28620612"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.3080"
                           xFract="0.86587678"
                           y3="3.39463"
                           yFract="0.40220735"
                           z3="9.01125"
                           zFract="0.4055468"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12117"
                           xFract="0.25132346"
                           y3="6.41683"
                           yFract="0.76028791"
                           z3="6.39582"
                           zFract="0.28784068"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19444"
                           xFract="0.49697156"
                           y3="2.12841"
                           yFract="0.25218128"
                           z3="4.19802"
                           zFract="0.18892979"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33208"
                           xFract="0.75024645"
                           y3="2.18891"
                           yFract="0.25934953"
                           z3="6.38672"
                           zFract="0.28743114"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.26052"
                           xFract="0.50480095"
                           y3="4.24707"
                           yFract="0.50320735"
                           z3="6.41424"
                           zFract="0.28866967"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0522"
                           xFract="-0.00618483"
                           y3="4.25965"
                           yFract="0.50469787"
                           z3="6.48961"
                           zFract="0.29206166"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.19391"
                           xFract="-0.02297512"
                           y3="6.47552"
                           yFract="0.76724171"
                           z3="8.90303"
                           zFract="0.40067642"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.26422"
                           xFract="0.26827251"
                           y3="-0.11788"
                           yFract="-0.01396682"
                           z3="8.93269"
                           zFract="0.40201125"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.09199"
                           xFract="0.24786611"
                           y3="0.02033"
                           yFract="0.00240877"
                           z3="4.1920"
                           zFract="0.18865887"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18302"
                           xFract="0.49561848"
                           y3="2.06221"
                           yFract="0.24433768"
                           z3="8.71157"
                           zFract="0.39205986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15492"
                           xFract="0.25532227"
                           y3="2.13826"
                           yFract="0.25334834"
                           z3="6.40072"
                           zFract="0.28806121"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28708"
                           xFract="0.50794787"
                           y3="6.50895"
                           yFract="0.77120261"
                           z3="8.50218"
                           zFract="0.38263636"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.49392"
                           xFract="0.05852133"
                           y3="1.80013"
                           yFract="0.21328555"
                           z3="8.64208"
                           zFract="0.38893249"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="1.9617"
                           xFract="0.23242891"
                           y3="4.50053"
                           yFract="0.53323815"
                           z3="8.67485"
                           zFract="0.39040729"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="6.31624"
                           xFract="0.74836967"
                           y3="0.01313"
                           yFract="0.00155569"
                           z3="4.27018"
                           zFract="0.19217732"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08087"
                           xFract="0.24654858"
                           y3="4.21437"
                           yFract="0.49933294"
                           z3="4.26329"
                           zFract="0.19186724"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="-0.03255"
                           xFract="-0.00385664"
                           y3="6.30173"
                           yFract="0.74665047"
                           z3="4.25906"
                           zFract="0.19167687"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="0.02715"
                           xFract="0.00321682"
                           y3="-0.03318"
                           yFract="-0.00393128"
                           z3="6.43549"
                           zFract="0.28962601"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.06761"
                           xFract="0.00801066"
                           y3="2.19304"
                           yFract="0.25983886"
                           z3="6.37959"
                           zFract="0.28711026"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13534"
                           xFract="0.25300237"
                           y3="0.07355"
                           yFract="0.00871445"
                           z3="6.17816"
                           zFract="0.278045"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.10768"
                           xFract="-0.01275829"
                           y3="0.0180"
                           yFract="0.0021327"
                           z3="4.29676"
                           zFract="0.19337354"/>
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                           id="a48"
                           x3="-0.25557"
                           xFract="-0.03028081"
                           y3="-0.04326"
                           yFract="-0.00512559"
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                           zFract="0.38389874"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24664336"
                           y3="2.12753"
                           yFract="0.25207701"
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                           zFract="0.18535419"/>
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                           xFract="0.27648697"
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                           yFract="0.21007346"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.25838389"
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.349">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.5486481"
                           y3="4.36047"
                           yFract="0.51664336"
                           z3="9.33933"
                           zFract="0.42031188"/>
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                           xFract="0.74918009"
                           y3="4.22719"
                           yFract="0.5008519"
                           z3="4.22955"
                           zFract="0.19034878"/>
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                           x3="0.00757"
                           xFract="0.00089692"
                           y3="2.13355"
                           yFract="0.25279028"
                           z3="4.28183"
                           zFract="0.19270162"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21889"
                           xFract="0.49986848"
                           y3="6.33318"
                           yFract="0.75037678"
                           z3="4.19276"
                           zFract="0.18869307"/>
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                           x3="6.29205"
                           xFract="0.74550355"
                           y3="0.10779"
                           yFract="0.01277133"
                           z3="8.46063"
                           zFract="0.38076643"/>
                     <atom elementType="Ni"
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                           x3="6.32356"
                           xFract="0.74923697"
                           y3="6.33452"
                           yFract="0.75053555"
                           z3="6.43163"
                           zFract="0.2894523"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.21312"
                           xFract="0.49918483"
                           y3="0.0738"
                           yFract="0.00874408"
                           z3="6.35912"
                           zFract="0.28618902"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="7.3097"
                           xFract="0.8660782"
                           y3="3.3942"
                           yFract="0.4021564"
                           z3="9.01049"
                           zFract="0.4055126"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="2.12183"
                           xFract="0.25140166"
                           y3="6.41719"
                           yFract="0.76033057"
                           z3="6.39519"
                           zFract="0.28781233"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="4.19484"
                           xFract="0.49701896"
                           y3="2.12846"
                           yFract="0.2521872"
                           z3="4.19827"
                           zFract="0.18894104"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3321"
                           xFract="0.75024882"
                           y3="2.18818"
                           yFract="0.25926303"
                           z3="6.38675"
                           zFract="0.28743249"/>
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                           id="a20"
                           x3="4.26049"
                           xFract="0.50479739"
                           y3="4.24641"
                           yFract="0.50312915"
                           z3="6.41476"
                           zFract="0.28869307"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="-0.05208"
                           xFract="-0.00617062"
                           y3="4.25963"
                           yFract="0.5046955"
                           z3="6.48981"
                           zFract="0.29207066"/>
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                           id="a23"
                           x3="-0.19362"
                           xFract="-0.02294076"
                           y3="6.47566"
                           yFract="0.76725829"
                           z3="8.90428"
                           zFract="0.40073267"/>
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                           id="a24"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.26518"
                           xFract="0.26838626"
                           y3="-0.12047"
                           yFract="-0.0142737"
                           z3="8.93693"
                           zFract="0.40220207"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="2.09213"
                           xFract="0.2478827"
                           y3="0.02039"
                           yFract="0.00241588"
                           z3="4.19175"
                           zFract="0.18864761"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18349"
                           xFract="0.49567417"
                           y3="2.0606"
                           yFract="0.24414692"
                           z3="8.71218"
                           zFract="0.39208731"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1552"
                           xFract="0.25535545"
                           y3="2.13825"
                           yFract="0.25334716"
                           z3="6.4000"
                           zFract="0.2880288"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="4.28919"
                           xFract="0.50819787"
                           y3="6.50819"
                           yFract="0.77111256"
                           z3="8.50105"
                           zFract="0.38258551"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.49719"
                           xFract="0.05890877"
                           y3="1.80025"
                           yFract="0.21329976"
                           z3="8.64198"
                           zFract="0.38892799"/>
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                           x3="1.9617"
                           xFract="0.23242891"
                           y3="4.50169"
                           yFract="0.53337559"
                           z3="8.67474"
                           zFract="0.39040234"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74842417"
                           y3="0.01302"
                           yFract="0.00154265"
                           z3="4.26964"
                           zFract="0.19215302"/>
                     <atom elementType="Zn"
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                           x3="2.08112"
                           xFract="0.2465782"
                           y3="4.21419"
                           yFract="0.49931161"
                           z3="4.26357"
                           zFract="0.19187984"/>
                     <atom elementType="Zn"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00380924"
                           y3="6.3015"
                           yFract="0.74662322"
                           z3="4.25855"
                           zFract="0.19165392"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0033128"
                           y3="-0.0336"
                           yFract="-0.00398104"
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                           zFract="0.28962421"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a16 a64" order="S"/>
                     <bond atomRefs2="a16 a62" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a72" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a79" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a18 a60" order="S"/>
                     <bond atomRefs2="a18 a59" order="S"/>
                     <bond atomRefs2="a18 a54" order="S"/>
                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a61" order="S"/>
                     <bond atomRefs2="a19 a55" order="S"/>
                     <bond atomRefs2="a19 a53" order="S"/>
                     <bond atomRefs2="a19 a75" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a78" order="S"/>
                     <bond atomRefs2="a20 a73" order="S"/>
                     <bond atomRefs2="a20 a77" order="S"/>
                     <bond atomRefs2="a20 a75" order="S"/>
                     <bond atomRefs2="a20 a53" order="S"/>
                     <bond atomRefs2="a20 a65" order="S"/>
                     <bond atomRefs2="a21 a67" order="S"/>
                     <bond atomRefs2="a21 a66" order="S"/>
                     <bond atomRefs2="a21 a62" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a21 a42" order="S"/>
                     <bond atomRefs2="a22 a63" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a68" order="S"/>
                     <bond atomRefs2="a24 a49" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a42" order="S"/>
                     <bond atomRefs2="a24 a64" order="S"/>
                     <bond atomRefs2="a24 a52" order="S"/>
                     <bond atomRefs2="a25 a32" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a26 a52" order="S"/>
                     <bond atomRefs2="a26 a56" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a49" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a28 a78" order="S"/>
                     <bond atomRefs2="a28 a61" order="S"/>
                     <bond atomRefs2="a28 a58" order="S"/>
                     <bond atomRefs2="a28 a51" order="S"/>
                     <bond atomRefs2="a29 a45" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a53" order="S"/>
                     <bond atomRefs2="a30 a81" order="S"/>
                     <bond atomRefs2="a30 a71" order="S"/>
                     <bond atomRefs2="a31 a72" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a48" order="S"/>
                     <bond atomRefs2="a33 a78" order="S"/>
                     <bond atomRefs2="a33 a65" order="S"/>
                     <bond atomRefs2="a33 a71" order="S"/>
                     <bond atomRefs2="a33 a68" order="S"/>
                     <bond atomRefs2="a34 a46" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a44" order="S"/>
                     <bond atomRefs2="a34 a47" order="S"/>
                     <bond atomRefs2="a35 a60" order="S"/>
                     <bond atomRefs2="a35 a55" order="S"/>
                     <bond atomRefs2="a35 a57" order="S"/>
                     <bond atomRefs2="a35 a54" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a64" order="S"/>
                     <bond atomRefs2="a36 a50" order="S"/>
                     <bond atomRefs2="a36 a77" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a56" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a38 a67" order="S"/>
                     <bond atomRefs2="a38 a63" order="S"/>
                     <bond atomRefs2="a38 a62" order="S"/>
                     <bond atomRefs2="a38 a70" order="S"/>
                     <bond atomRefs2="a39 a69" order="S"/>
                     <bond atomRefs2="a39 a64" order="S"/>
                     <bond atomRefs2="a39 a66" order="S"/>
                     <bond atomRefs2="a39 a49" order="S"/>
                     <bond atomRefs2="a39 a76" order="S"/>
                     <bond atomRefs2="a40 a47" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a43" order="S"/>
                     <bond atomRefs2="a40 a45" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.000 -0.000 0.002 -0.001 -0.000 0.016 -0.000 0.011 0.000 0.008 0.002 0.002 0.002 0.003 0.002 0.000 0.000 -0.000 0.003 0.001 0.001 0.001 0.004 -0.003 -0.005 0.008 -0.001 0.000 -0.004 0.001 -0.000 -0.010 -0.001 -0.002 0.001 0.003 0.005 0.008 -0.002 0.003 0.009 0.012 0.004 -0.000 0.005 0.007 0.005 0.001 0.005 0.006 -0.002 0.008 0.008 0.006 0.015 0.005 0.010 0.004 0.006 0.009 0.001 0.001 0.002 0.007 0.000 0.003 0.010 0.002 0.001 0.001 -0.000 0.005 0.011 0.008 0.006 0.004 0.014 -0.001 0.005 0.012 0.006</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">-0.000 -0.002 0.004 -0.002 -0.000 0.011 0.002 0.010 -0.001 0.009 -0.001 0.002 0.004 0.004 0.005 0.002 0.000 0.001 0.005 0.001 0.002 0.000 0.001 -0.004 0.000 0.006 0.001 0.000 0.000 0.001 -0.002 -0.005 -0.000 -0.001 0.011 0.002 0.008 0.010 -0.000 0.001 0.006 0.177 0.070 0.005 -0.020 0.076 0.053 0.003 0.090 0.148 -0.028 0.137 0.130 0.107 0.229 0.051 0.128 0.039 0.063 0.111 0.076 0.020 0.007 0.115 0.004 0.029 0.106 0.135 0.008 -0.016 -0.012 0.038 0.100 0.099 0.055 0.071 0.166 -0.008 0.053 0.112 0.124</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.324 1.520 1.526 0.931 0.743 1.525 1.278 1.447 1.505 0.736 0.000 0.002 0.001 0.002 0.001 0.000 0.000 0.002 0.000 0.001 -0.486 0.158 0.653 -0.128 -0.134 -0.487 -0.079 0.521 -0.044 0.047 0.000 0.003 0.003 0.022 -0.004 0.013 0.009 0.001 -0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">-0.000 1.322 1.525 1.523 0.931 0.770 1.527 1.298 1.446 1.522 0.737 0.004 0.009 0.008 0.010 0.003 0.001 0.001 0.009 0.003 0.004 -0.485 0.163 0.646 -0.133 -0.121 -0.487 -0.079 0.517 -0.041 0.045 -0.015 0.002 -0.001 0.034 0.002 0.026 0.027 -0.001 -0.002 0.015 0.189 0.074 0.005 -0.015 0.083 0.057 0.004 0.095 0.154 -0.030 0.145 0.138 0.113 0.244 0.056 0.137 0.043 0.068 0.119 0.077 0.021 0.009 0.123 0.004 0.032 0.116 0.137 0.008 -0.015 -0.012 0.044 0.111 0.107 0.061 0.075 0.179 -0.009 0.058 0.124 0.131</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.280</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.944</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">12.605</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">15.829</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.47447634</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-427.46436785</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-427.46942210</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.2961</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6892376E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="4.63131"
                        xFract="0.54873341"
                        y3="4.36056"
                        yFract="0.51665403"
                        z3="9.34076"
                        zFract="0.42037624"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.32316"
                        xFract="0.74918957"
                        y3="4.22691"
                        yFract="0.50081872"
                        z3="4.22933"
                        zFract="0.19033888"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.0076"
                        xFract="0.00090047"
                        y3="2.13356"
                        yFract="0.25279147"
                        z3="4.28169"
                        zFract="0.19269532"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.21908"
                        xFract="0.499891"
                        y3="6.33308"
                        yFract="0.75036493"
                        z3="4.19287"
                        zFract="0.18869802"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.2922"
                        xFract="0.74552133"
                        y3="0.10776"
                        yFract="0.01276777"
                        z3="8.46053"
                        zFract="0.38076193"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.32378"
                        xFract="0.74926303"
                        y3="6.33445"
                        yFract="0.75052725"
                        z3="6.43143"
                        zFract="0.28944329"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="4.21318"
                        xFract="0.49919194"
                        y3="0.07373"
                        yFract="0.00873578"
                        z3="6.35908"
                        zFract="0.28618722"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="7.31012"
                        xFract="0.86612796"
                        y3="3.39411"
                        yFract="0.40214573"
                        z3="9.01031"
                        zFract="0.4055045"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="2.12213"
                        xFract="0.2514372"
                        y3="6.41734"
                        yFract="0.76034834"
                        z3="6.39501"
                        zFract="0.28780423"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="4.19499"
                        xFract="0.49703673"
                        y3="2.12849"
                        yFract="0.25219076"
                        z3="4.19839"
                        zFract="0.18894644"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.33211"
                        xFract="0.75025"
                        y3="2.18809"
                        yFract="0.25925237"
                        z3="6.38674"
                        zFract="0.28743204"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.26058"
                        xFract="0.50480806"
                        y3="4.2462"
                        yFract="0.50310427"
                        z3="6.41491"
                        zFract="0.28869982"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-0.05209"
                        xFract="-0.0061718"
                        y3="4.25962"
                        yFract="0.50469431"
                        z3="6.48988"
                        zFract="0.29207381"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-0.19357"
                        xFract="-0.02293483"
                        y3="6.47561"
                        yFract="0.76725237"
                        z3="8.90473"
                        zFract="0.40075293"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.26553"
                        xFract="0.26842773"
                        y3="-0.12151"
                        yFract="-0.01439692"
                        z3="8.93829"
                        zFract="0.40226328"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.09218"
                        xFract="0.24788863"
                        y3="0.02042"
                        yFract="0.00241943"
                        z3="4.19167"
                        zFract="0.18864401"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.18353"
                        xFract="0.49567891"
                        y3="2.05998"
                        yFract="0.24407346"
                        z3="8.71246"
                        zFract="0.39209991"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.15534"
                        xFract="0.25537204"
                        y3="2.13822"
                        yFract="0.2533436"
                        z3="6.39977"
                        zFract="0.28801845"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="4.28991"
                        xFract="0.50828318"
                        y3="6.50804"
                        yFract="0.77109479"
                        z3="8.50064"
                        zFract="0.38256706"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="0.49856"
                        xFract="0.05907109"
                        y3="1.8002"
                        yFract="0.21329384"
                        z3="8.6420"
                        zFract="0.38892889"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="1.96163"
                        xFract="0.23242062"
                        y3="4.50204"
                        yFract="0.53341706"
                        z3="8.67476"
                        zFract="0.39040324"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="6.3168"
                        xFract="0.74843602"
                        y3="0.01299"
                        yFract="0.0015391"
                        z3="4.26954"
                        zFract="0.19214851"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.08121"
                        xFract="0.24658886"
                        y3="4.21417"
                        yFract="0.49930924"
                        z3="4.26358"
                        zFract="0.19188029"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="-0.03203"
                        xFract="-0.00379502"
                        y3="6.30148"
                        yFract="0.74662085"
                        z3="4.25844"
                        zFract="0.19164896"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="0.02826"
                        xFract="0.00334834"
                        y3="-0.03371"
                        yFract="-0.00399408"
                        z3="6.43536"
                        zFract="0.28962016"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a42"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a43"
                        x3="0.06846"
                        xFract="0.00811137"
                        y3="2.19281"
                        yFract="0.25981161"
                        z3="6.37932"
                        zFract="0.28709811"/>
                  <atom elementType="O"
                        id="a44"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a45"
                        x3="2.13623"
                        xFract="0.25310782"
                        y3="0.07419"
                        yFract="0.00879028"
                        z3="6.17731"
                        zFract="0.27800675"/>
                  <atom elementType="O"
                        id="a46"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-0.10707"
                        xFract="-0.01268602"
                        y3="0.0182"
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      </module>
   </module>
</module>
