<?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">2024-02-26T19:12:30.000</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>
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                  <bond atomRefs2="a40 a77" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:idipol">
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                         dictRef="v:pseudopotential"
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            <module dictRef="cc:userDefinedModule" id="positions">
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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>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="2.1100"
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                           xFract="0.2500"
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                           zFract="0.0000"/>
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                           x3="0.0000"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                           z3="4.2198"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
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                           xFract="0.5000"
                           y3="6.3300"
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                           yFract="0.2500"
                           z3="8.4396"
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                           x3="0.0000"
                           xFract="0.0000"
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                           z3="4.2198"
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                           x3="2.1100"
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                           zFract="0.37981998"/>
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.1100"
                           yFract="0.2500"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
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                           y3="0.0000"
                           yFract="0.0000"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
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                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a51" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a60" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="0.00605"
                           xFract="0.00071682"
                           y3="4.21798"
                           yFract="0.49976066"
                           z3="9.42236"
                           zFract="0.4240486"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10634"
                           xFract="0.24956635"
                           y3="0.00555"
                           yFract="0.00065758"
                           z3="8.42997"
                           zFract="0.37938659"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00273"
                           xFract="0.00032346"
                           y3="6.37914"
                           yFract="0.75582227"
                           z3="8.42815"
                           zFract="0.37930468"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2176"
                           xFract="0.49971564"
                           y3="2.10698"
                           yFract="0.24964218"
                           z3="4.22794"
                           zFract="0.19027633"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00004"
                           xFract="0.00000474"
                           y3="2.11283"
                           yFract="0.25033531"
                           z3="4.21672"
                           zFract="0.18977138"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1096"
                           xFract="0.24995261"
                           y3="4.21651"
                           yFract="0.49958649"
                           z3="4.22088"
                           zFract="0.1899586"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11415"
                           xFract="0.25049171"
                           y3="2.11719"
                           yFract="0.2508519"
                           z3="6.33767"
                           zFract="0.28522367"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33525"
                           xFract="0.75062204"
                           y3="0.00884"
                           yFract="0.00104739"
                           z3="8.42517"
                           zFract="0.37917057"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21997"
                           xFract="0.49999645"
                           y3="6.33045"
                           yFract="0.75005332"
                           z3="4.22597"
                           zFract="0.19018767"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11002"
                           xFract="0.25000237"
                           y3="0.00482"
                           yFract="0.00057109"
                           z3="4.21372"
                           zFract="0.18963636"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.33018"
                           xFract="0.75002133"
                           y3="4.21542"
                           yFract="0.49945735"
                           z3="4.22301"
                           zFract="0.19005446"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21211"
                           xFract="0.49906517"
                           y3="6.32512"
                           yFract="0.7494218"
                           z3="8.42496"
                           zFract="0.37916112"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00385"
                           xFract="0.00045616"
                           y3="2.06783"
                           yFract="0.24500355"
                           z3="8.45377"
                           zFract="0.3804577"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00266"
                           xFract="-0.00031517"
                           y3="6.32827"
                           yFract="0.74979502"
                           z3="4.21837"
                           zFract="0.18984563"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3302"
                           xFract="0.7500237"
                           y3="6.33305"
                           yFract="0.75036137"
                           z3="6.3290"
                           zFract="0.28483348"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.15403"
                           xFract="0.25521682"
                           y3="4.21421"
                           yFract="0.49931398"
                           z3="8.45484"
                           zFract="0.38050585"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21781"
                           xFract="0.49974052"
                           y3="2.11331"
                           yFract="0.25039218"
                           z3="8.46356"
                           zFract="0.38089829"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32482"
                           xFract="0.74938626"
                           y3="2.10714"
                           yFract="0.24966114"
                           z3="6.33396"
                           zFract="0.28505671"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.2788"
                           xFract="0.74393365"
                           y3="4.21306"
                           yFract="0.49917773"
                           z3="8.42631"
                           zFract="0.37922187"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00557"
                           xFract="-0.00065995"
                           y3="0.00027"
                           yFract="0.00003199"
                           z3="6.34143"
                           zFract="0.28539289"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2253"
                           xFract="0.50062796"
                           y3="0.00629"
                           yFract="0.00074526"
                           z3="6.33489"
                           zFract="0.28509856"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00358"
                           xFract="0.00042417"
                           y3="4.21959"
                           yFract="0.49995142"
                           z3="6.28664"
                           zFract="0.28292709"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10916"
                           xFract="0.24990047"
                           y3="6.32464"
                           yFract="0.74936493"
                           z3="6.33503"
                           zFract="0.28510486"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.21687"
                           xFract="0.49962915"
                           y3="4.21358"
                           yFract="0.49923934"
                           z3="6.33594"
                           zFract="0.28514581"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32708"
                           xFract="0.74965403"
                           y3="0.00234"
                           yFract="0.00027725"
                           z3="4.22594"
                           zFract="0.19018632"/>
                     <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="0.00915"
                           xFract="0.00108412"
                           y3="2.12024"
                           yFract="0.25121327"
                           z3="6.28897"
                           zFract="0.28303195"/>
                     <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="2.10637"
                           xFract="0.24956991"
                           y3="0.01313"
                           yFract="0.00155569"
                           z3="6.33004"
                           zFract="0.28488029"/>
                     <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="0.01611"
                           xFract="0.00190877"
                           y3="0.02217"
                           yFract="0.00262678"
                           z3="4.20421"
                           zFract="0.18920837"/>
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                           id="a48"
                           x3="0.01244"
                           xFract="0.00147393"
                           y3="-0.01364"
                           yFract="-0.00161611"
                           z3="8.45163"
                           zFract="0.38036139"/>
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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="0.25007109"
                           y3="2.1068"
                           yFract="0.24962085"
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                           zFract="0.19031953"/>
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                           xFract="0.24882583"
                           y3="2.1057"
                           yFract="0.24949052"
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                           zFract="0.37971962"/>
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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="0.49916706"
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                           yFract="0.25007227"
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                           zFract="0.28308326"/>
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                           xFract="0.7500"
                           y3="0.0000"
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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.5">
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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="0.00121327"
                           y3="4.21627"
                           yFract="0.49955806"
                           z3="9.46099"
                           zFract="0.42578713"/>
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                           y3="0.00905"
                           yFract="0.00107227"
                           z3="8.4239"
                           zFract="0.37911341"/>
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                           xFract="0.00047986"
                           y3="6.40813"
                           yFract="0.75925711"
                           z3="8.42171"
                           zFract="0.37901485"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.10524"
                           yFract="0.24943602"
                           z3="4.23225"
                           zFract="0.1904703"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.00049"
                           xFract="0.00005806"
                           y3="2.11443"
                           yFract="0.25052488"
                           z3="4.21374"
                           zFract="0.18963726"/>
                     <atom elementType="Ni"
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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="0.24996682"
                           y3="4.21413"
                           yFract="0.4993045"
                           z3="4.22064"
                           zFract="0.18994779"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11649"
                           xFract="0.25076896"
                           y3="2.1218"
                           yFract="0.2513981"
                           z3="6.34275"
                           zFract="0.2854523"/>
                     <atom elementType="Mg"
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                           x3="6.33762"
                           xFract="0.75090284"
                           y3="0.01436"
                           yFract="0.00170142"
                           z3="8.41658"
                           zFract="0.37878398"/>
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                           x3="4.21978"
                           xFract="0.49997393"
                           y3="6.33059"
                           yFract="0.75006991"
                           z3="4.22988"
                           zFract="0.19036364"/>
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                           x3="2.10998"
                           xFract="0.24999763"
                           y3="0.00813"
                           yFract="0.00096327"
                           z3="4.21013"
                           zFract="0.1894748"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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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                           id="a18"
                           x3="6.32978"
                           xFract="0.74997393"
                           y3="4.21238"
                           yFract="0.49909716"
                           z3="4.22457"
                           zFract="0.19012466"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           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="4.20717"
                           xFract="0.49847986"
                           y3="6.32324"
                           yFract="0.74919905"
                           z3="8.41572"
                           zFract="0.37874527"/>
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                           x3="0.00644"
                           xFract="0.00076303"
                           y3="2.04244"
                           yFract="0.24199526"
                           z3="8.46284"
                           zFract="0.38086589"/>
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                           x3="-0.00433"
                           xFract="-0.00051303"
                           y3="6.32749"
                           yFract="0.74970261"
                           z3="4.21735"
                           zFract="0.18979973"/>
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                           id="a24"
                           x3="6.33065"
                           xFract="0.75007701"
                           y3="6.33439"
                           yFract="0.75052014"
                           z3="6.32893"
                           zFract="0.28483033"/>
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                           xFract="0.25835308"
                           y3="4.21023"
                           yFract="0.49884242"
                           z3="8.4649"
                           zFract="0.3809586"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21627"
                           xFract="0.49955806"
                           y3="2.11438"
                           yFract="0.25051896"
                           z3="8.47965"
                           zFract="0.38162241"/>
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                           id="a30"
                           x3="6.32185"
                           xFract="0.74903436"
                           y3="2.10594"
                           yFract="0.24951896"
                           z3="6.33692"
                           zFract="0.28518992"/>
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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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                           x3="6.2488"
                           xFract="0.74037915"
                           y3="4.20877"
                           yFract="0.49866943"
                           z3="8.41784"
                           zFract="0.37884068"/>
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                           xFract="-0.00099763"
                           y3="0.00086"
                           yFract="0.0001019"
                           z3="6.34795"
                           zFract="0.28568632"/>
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                           xFract="0.50094668"
                           y3="0.01063"
                           yFract="0.00125948"
                           z3="6.33902"
                           zFract="0.28528443"/>
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                           xFract="0.2500"
                           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.7">
                  <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="0.01667"
                           xFract="0.00197512"
                           y3="4.21365"
                           yFract="0.49924763"
                           z3="9.5202"
                           zFract="0.42845185"/>
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                           x3="2.10293"
                           xFract="0.24916232"
                           y3="0.01441"
                           yFract="0.00170735"
                           z3="8.41461"
                           zFract="0.37869532"/>
                     <atom elementType="Ni"
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                           x3="0.00607"
                           xFract="0.00071919"
                           y3="6.45256"
                           yFract="0.76452133"
                           z3="8.41185"
                           zFract="0.37857111"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21288"
                           xFract="0.4991564"
                           y3="2.10257"
                           yFract="0.24911967"
                           z3="4.23887"
                           zFract="0.19076823"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00118"
                           xFract="0.00013981"
                           y3="2.11689"
                           yFract="0.25081635"
                           z3="4.20917"
                           zFract="0.18943159"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1099"
                           xFract="0.24998815"
                           y3="4.21049"
                           yFract="0.49887322"
                           z3="4.22025"
                           zFract="0.18993024"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.12007"
                           xFract="0.25119313"
                           y3="2.12888"
                           yFract="0.25223697"
                           z3="6.35052"
                           zFract="0.28580198"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34125"
                           xFract="0.75133294"
                           y3="0.02281"
                           yFract="0.00270261"
                           z3="8.40342"
                           zFract="0.37819172"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21948"
                           xFract="0.49993839"
                           y3="6.33082"
                           yFract="0.75009716"
                           z3="4.23588"
                           zFract="0.19063366"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10992"
                           xFract="0.24999052"
                           y3="0.01319"
                           yFract="0.0015628"
                           z3="4.20463"
                           zFract="0.18922727"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32916"
                           xFract="0.74990047"
                           y3="4.20772"
                           yFract="0.49854502"
                           z3="4.22697"
                           zFract="0.19023267"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19959"
                           xFract="0.49758175"
                           y3="6.32035"
                           yFract="0.74885664"
                           z3="8.40155"
                           zFract="0.37810756"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0104"
                           xFract="0.00123223"
                           y3="2.00354"
                           yFract="0.23738626"
                           z3="8.47673"
                           zFract="0.381491"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00687"
                           xFract="-0.00081398"
                           y3="6.3263"
                           yFract="0.74956161"
                           z3="4.21579"
                           zFract="0.18972952"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33133"
                           xFract="0.75015758"
                           y3="6.33643"
                           yFract="0.75076185"
                           z3="6.32882"
                           zFract="0.28482538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.22106"
                           xFract="0.26315877"
                           y3="4.20413"
                           yFract="0.49811967"
                           z3="8.48033"
                           zFract="0.38165302"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21391"
                           xFract="0.49927844"
                           y3="2.11602"
                           yFract="0.25071327"
                           z3="8.5043"
                           zFract="0.38273177"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3173"
                           xFract="0.74849526"
                           y3="2.10409"
                           yFract="0.24929976"
                           z3="6.34146"
                           zFract="0.28539424"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.20284"
                           xFract="0.73493365"
                           y3="4.20219"
                           yFract="0.49788981"
                           z3="8.40485"
                           zFract="0.37825608"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01279"
                           xFract="-0.0015154"
                           y3="0.00177"
                           yFract="0.00020972"
                           z3="6.35794"
                           zFract="0.28613591"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23211"
                           xFract="0.50143483"
                           y3="0.01728"
                           yFract="0.00204739"
                           z3="6.34535"
                           zFract="0.28556931"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00955"
                           xFract="0.00113152"
                           y3="4.21831"
                           yFract="0.49979976"
                           z3="6.22337"
                           zFract="0.28007966"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.1072"
                           xFract="0.24966825"
                           y3="6.31598"
                           yFract="0.74833886"
                           z3="6.34413"
                           zFract="0.2855144"/>
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                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.2113"
                           xFract="0.49896919"
                           y3="4.20235"
                           yFract="0.49790877"
                           z3="6.3443"
                           zFract="0.28552205"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32233"
                           xFract="0.74909123"
                           y3="0.00626"
                           yFract="0.00074171"
                           z3="4.23579"
                           zFract="0.19062961"/>
                     <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="0.02312"
                           xFract="0.00273934"
                           y3="2.13543"
                           yFract="0.25301303"
                           z3="6.22093"
                           zFract="0.27996985"/>
                     <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="2.0994"
                           xFract="0.24874408"
                           y3="0.03369"
                           yFract="0.00399171"
                           z3="6.33146"
                           zFract="0.28494419"/>
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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="0.04029"
                           xFract="0.0047737"
                           y3="0.06086"
                           yFract="0.0072109"
                           z3="4.17907"
                           zFract="0.18807696"/>
                     <atom elementType="O"
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                           xFract="0.00386611"
                           y3="-0.03527"
                           yFract="-0.00417891"
                           z3="8.47177"
                           zFract="0.38126778"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a20 a74" order="S"/>
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                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
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                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a60" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
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                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a54" order="S"/>
                     <bond atomRefs2="a41 a60" 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.9">
                  <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="0.02144"
                           xFract="0.00254028"
                           y3="4.21318"
                           yFract="0.49919194"
                           z3="9.54949"
                           zFract="0.42977003"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.11253"
                           xFract="0.25029976"
                           y3="0.0170"
                           yFract="0.00201422"
                           z3="8.40998"
                           zFract="0.37848695"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00167"
                           xFract="0.00019787"
                           y3="6.45059"
                           yFract="0.76428791"
                           z3="8.41728"
                           zFract="0.37881548"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20714"
                           xFract="0.4984763"
                           y3="2.10262"
                           yFract="0.24912559"
                           z3="4.22625"
                           zFract="0.19020027"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00692"
                           xFract="0.00081991"
                           y3="2.11534"
                           yFract="0.2506327"
                           z3="4.18991"
                           zFract="0.18856481"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11449"
                           xFract="0.25053199"
                           y3="4.20674"
                           yFract="0.49842891"
                           z3="4.20739"
                           zFract="0.18935149"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11763"
                           xFract="0.25090403"
                           y3="2.13444"
                           yFract="0.25289573"
                           z3="6.35441"
                           zFract="0.28597705"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33231"
                           xFract="0.7502737"
                           y3="0.02729"
                           yFract="0.00323341"
                           z3="8.4036"
                           zFract="0.37819982"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21707"
                           xFract="0.49965284"
                           y3="6.32958"
                           yFract="0.74995024"
                           z3="4.23978"
                           zFract="0.19080918"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10913"
                           xFract="0.24989692"
                           y3="0.0188"
                           yFract="0.00222749"
                           z3="4.20407"
                           zFract="0.18920207"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.32267"
                           xFract="0.74913152"
                           y3="4.20345"
                           yFract="0.4980391"
                           z3="4.22319"
                           zFract="0.19006256"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19462"
                           xFract="0.49699289"
                           y3="6.33326"
                           yFract="0.75038626"
                           z3="8.39323"
                           zFract="0.37773312"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01415"
                           xFract="0.00167654"
                           y3="1.99052"
                           yFract="0.2358436"
                           z3="8.49243"
                           zFract="0.38219757"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00853"
                           xFract="-0.00101066"
                           y3="6.32927"
                           yFract="0.74991351"
                           z3="4.21392"
                           zFract="0.18964536"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33606"
                           xFract="0.75071801"
                           y3="6.33006"
                           yFract="0.75000711"
                           z3="6.33248"
                           zFract="0.2849901"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.23055"
                           xFract="0.26428318"
                           y3="4.1970"
                           yFract="0.49727488"
                           z3="8.50005"
                           zFract="0.3825405"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21053"
                           xFract="0.49887796"
                           y3="2.10547"
                           yFract="0.24946327"
                           z3="8.53569"
                           zFract="0.38414446"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31852"
                           xFract="0.74863981"
                           y3="2.11064"
                           yFract="0.25007583"
                           z3="6.34696"
                           zFract="0.28564176"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.20148"
                           xFract="0.73477251"
                           y3="4.19904"
                           yFract="0.49751659"
                           z3="8.39579"
                           zFract="0.37784833"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00716"
                           xFract="-0.00084834"
                           y3="0.00837"
                           yFract="0.00099171"
                           z3="6.35273"
                           zFract="0.28590144"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22688"
                           xFract="0.50081517"
                           y3="0.02576"
                           yFract="0.00305213"
                           z3="6.35836"
                           zFract="0.28615482"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01224"
                           xFract="0.00145024"
                           y3="4.21641"
                           yFract="0.49957464"
                           z3="6.20844"
                           zFract="0.27940774"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.10266"
                           xFract="0.24913033"
                           y3="6.31065"
                           yFract="0.74770735"
                           z3="6.34976"
                           zFract="0.28576778"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20546"
                           xFract="0.49827725"
                           y3="4.19403"
                           yFract="0.49692299"
                           z3="6.33859"
                           zFract="0.28526508"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31995"
                           xFract="0.74880924"
                           y3="0.00884"
                           yFract="0.00104739"
                           z3="4.23944"
                           zFract="0.19079388"/>
                     <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="0.02564"
                           xFract="0.00303791"
                           y3="2.13254"
                           yFract="0.25267062"
                           z3="6.17758"
                           zFract="0.2780189"/>
                     <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="2.09095"
                           xFract="0.24774289"
                           y3="0.04037"
                           yFract="0.00478318"
                           z3="6.33558"
                           zFract="0.28512961"/>
                     <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="0.04211"
                           xFract="0.00498934"
                           y3="0.09271"
                           yFract="0.0109846"
                           z3="4.16746"
                           zFract="0.18755446"/>
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                           id="a48"
                           x3="0.04178"
                           xFract="0.00495024"
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                           yFract="-0.0041019"
                           z3="8.48578"
                           zFract="0.38189829"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25072038"
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                           yFract="0.24915166"
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                           yFract="0.2479455"
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                           zFract="0.3795045"/>
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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="2.11759"
                           yFract="0.25089929"
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                           zFract="0.27913141"/>
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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="0.75214929"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49414218"
                           y3="-0.00952"
                           yFract="-0.00112796"
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                           xFract="0.49660664"
                           y3="-0.02554"
                           yFract="-0.00302607"
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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="6.3305"
                           xFract="0.75005924"
                           y3="2.13688"
                           yFract="0.25318483"
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                           x3="6.37394"
                           xFract="0.75520616"
                           y3="2.11729"
                           yFract="0.25086374"
                           z3="8.48942"
                           zFract="0.38206211"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00026303"
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                           yFract="0.7462346"
                           z3="6.38109"
                           zFract="0.28717777"/>
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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.10">
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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="0.2538827"
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                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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="0.02551"
                           xFract="0.00302251"
                           y3="4.21278"
                           yFract="0.49914455"
                           z3="9.57451"
                           zFract="0.43089604"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12072"
                           xFract="0.25127014"
                           y3="0.01921"
                           yFract="0.00227607"
                           z3="8.40603"
                           zFract="0.37830918"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.0021"
                           xFract="-0.00024882"
                           y3="6.44891"
                           yFract="0.76408886"
                           z3="8.42192"
                           zFract="0.3790243"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20224"
                           xFract="0.49789573"
                           y3="2.10267"
                           yFract="0.24913152"
                           z3="4.21547"
                           zFract="0.18971512"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01182"
                           xFract="0.00140047"
                           y3="2.11402"
                           yFract="0.2504763"
                           z3="4.17346"
                           zFract="0.18782448"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1184"
                           xFract="0.25099526"
                           y3="4.20354"
                           yFract="0.49804976"
                           z3="4.19639"
                           zFract="0.18885644"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11554"
                           xFract="0.2506564"
                           y3="2.13918"
                           yFract="0.25345735"
                           z3="6.35773"
                           zFract="0.28612646"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32468"
                           xFract="0.74936967"
                           y3="0.03111"
                           yFract="0.00368602"
                           z3="8.40375"
                           zFract="0.37820657"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2150"
                           xFract="0.49940758"
                           y3="6.32852"
                           yFract="0.74982464"
                           z3="4.24311"
                           zFract="0.19095905"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10845"
                           xFract="0.24981635"
                           y3="0.02359"
                           yFract="0.00279502"
                           z3="4.2036"
                           zFract="0.18918092"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31712"
                           xFract="0.74847393"
                           y3="4.19981"
                           yFract="0.49760782"
                           z3="4.21996"
                           zFract="0.18991719"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19037"
                           xFract="0.49648934"
                           y3="6.34429"
                           yFract="0.75169313"
                           z3="8.38612"
                           zFract="0.37741314"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01734"
                           xFract="0.0020545"
                           y3="1.97941"
                           yFract="0.23452725"
                           z3="8.50585"
                           zFract="0.38280153"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.00994"
                           xFract="-0.00117773"
                           y3="6.33181"
                           yFract="0.75021445"
                           z3="4.21233"
                           zFract="0.18957381"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34011"
                           xFract="0.75119787"
                           y3="6.32463"
                           yFract="0.74936374"
                           z3="6.33561"
                           zFract="0.28513096"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.23865"
                           xFract="0.26524289"
                           y3="4.19091"
                           yFract="0.49655332"
                           z3="8.5169"
                           zFract="0.38329883"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20764"
                           xFract="0.49853555"
                           y3="2.09647"
                           yFract="0.24839692"
                           z3="8.5625"
                           zFract="0.38535104"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.31956"
                           xFract="0.74876303"
                           y3="2.11623"
                           yFract="0.25073815"
                           z3="6.35165"
                           zFract="0.28585284"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.20032"
                           xFract="0.73463507"
                           y3="4.19634"
                           yFract="0.49719668"
                           z3="8.38806"
                           zFract="0.37750045"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00235"
                           xFract="-0.00027844"
                           y3="0.0140"
                           yFract="0.00165877"
                           z3="6.34829"
                           zFract="0.28570162"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22241"
                           xFract="0.50028555"
                           y3="0.03299"
                           yFract="0.00390877"
                           z3="6.36948"
                           zFract="0.28665527"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01454"
                           xFract="0.00172275"
                           y3="4.21479"
                           yFract="0.4993827"
                           z3="6.19568"
                           zFract="0.27883348"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09879"
                           xFract="0.2486718"
                           y3="6.30611"
                           yFract="0.74716943"
                           z3="6.35456"
                           zFract="0.2859838"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.20048"
                           xFract="0.4976872"
                           y3="4.18691"
                           yFract="0.49607938"
                           z3="6.33371"
                           zFract="0.28504545"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31793"
                           xFract="0.74856991"
                           y3="0.01103"
                           yFract="0.00130687"
                           z3="4.24255"
                           zFract="0.19093384"/>
                     <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="0.02778"
                           xFract="0.00329147"
                           y3="2.13006"
                           yFract="0.25237678"
                           z3="6.14055"
                           zFract="0.27635239"/>
                     <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="2.08373"
                           xFract="0.24688744"
                           y3="0.04608"
                           yFract="0.00545972"
                           z3="6.3391"
                           zFract="0.28528803"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.04367"
                           xFract="0.00517417"
                           y3="0.11992"
                           yFract="0.01420853"
                           z3="4.15755"
                           zFract="0.18710846"/>
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                           xFract="0.00587678"
                           y3="-0.03407"
                           yFract="-0.00403673"
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                           zFract="0.38243699"/>
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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.12">
                  <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="0.00315995"
                           y3="4.21226"
                           yFract="0.49908294"
                           z3="9.59231"
                           zFract="0.43169712"/>
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                           xFract="0.2514846"
                           y3="0.01907"
                           yFract="0.00225948"
                           z3="8.40598"
                           zFract="0.37830693"/>
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                           x3="-0.00346"
                           xFract="-0.00040995"
                           y3="6.44592"
                           yFract="0.7637346"
                           z3="8.42522"
                           zFract="0.37917282"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2011"
                           xFract="0.49776066"
                           y3="2.10245"
                           yFract="0.24910545"
                           z3="4.21106"
                           zFract="0.18951665"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0130"
                           xFract="0.00154028"
                           y3="2.11368"
                           yFract="0.25043602"
                           z3="4.16708"
                           zFract="0.18753735"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11916"
                           xFract="0.25108531"
                           y3="4.20302"
                           yFract="0.49798815"
                           z3="4.19263"
                           zFract="0.18868722"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11451"
                           xFract="0.25053436"
                           y3="2.14048"
                           yFract="0.25361137"
                           z3="6.35802"
                           zFract="0.28613951"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32255"
                           xFract="0.7491173"
                           y3="0.03157"
                           yFract="0.00374052"
                           z3="8.40504"
                           zFract="0.37826463"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21429"
                           xFract="0.49932346"
                           y3="6.3285"
                           yFract="0.74982227"
                           z3="4.24409"
                           zFract="0.19100315"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10845"
                           xFract="0.24981635"
                           y3="0.02467"
                           yFract="0.00292299"
                           z3="4.20393"
                           zFract="0.18919577"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31551"
                           xFract="0.74828318"
                           y3="4.19887"
                           yFract="0.49749645"
                           z3="4.21827"
                           zFract="0.18984113"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18956"
                           xFract="0.49639336"
                           y3="6.34734"
                           yFract="0.7520545"
                           z3="8.38528"
                           zFract="0.37737534"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.01815"
                           xFract="0.00215047"
                           y3="1.97849"
                           yFract="0.23441825"
                           z3="8.51034"
                           zFract="0.3830036"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01044"
                           xFract="-0.00123697"
                           y3="6.33269"
                           yFract="0.75031872"
                           z3="4.21194"
                           zFract="0.18955626"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34136"
                           xFract="0.75134597"
                           y3="6.32317"
                           yFract="0.74919076"
                           z3="6.33674"
                           zFract="0.28518182"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.23771"
                           xFract="0.26513152"
                           y3="4.18943"
                           yFract="0.49637796"
                           z3="8.52226"
                           zFract="0.38354005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20695"
                           xFract="0.49845379"
                           y3="2.09387"
                           yFract="0.24808886"
                           z3="8.5707"
                           zFract="0.38572007"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32031"
                           xFract="0.7488519"
                           y3="2.11775"
                           yFract="0.25091825"
                           z3="6.35278"
                           zFract="0.28590369"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.20236"
                           xFract="0.73487678"
                           y3="4.19598"
                           yFract="0.49715403"
                           z3="8.38676"
                           zFract="0.37744194"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00085"
                           xFract="-0.00010071"
                           y3="0.01589"
                           yFract="0.0018827"
                           z3="6.34669"
                           zFract="0.28562961"/>
                     <atom elementType="Zn"
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                           x3="4.22084"
                           xFract="0.50009953"
                           y3="0.03531"
                           yFract="0.00418365"
                           z3="6.37231"
                           zFract="0.28678263"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01538"
                           xFract="0.00182227"
                           y3="4.21417"
                           yFract="0.49930924"
                           z3="6.19258"
                           zFract="0.27869397"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09749"
                           xFract="0.24851777"
                           y3="6.30463"
                           yFract="0.74699408"
                           z3="6.35598"
                           zFract="0.2860477"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19862"
                           xFract="0.49746682"
                           y3="4.18502"
                           yFract="0.49585545"
                           z3="6.33253"
                           zFract="0.28499235"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31706"
                           xFract="0.74846682"
                           y3="0.01156"
                           yFract="0.00136967"
                           z3="4.24349"
                           zFract="0.19097615"/>
                     <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"/>
                     <atom elementType="O"
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                           x3="0.02774"
                           xFract="0.00328673"
                           y3="2.12901"
                           yFract="0.25225237"
                           z3="6.13042"
                           zFract="0.27589649"/>
                     <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"/>
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                     <bond atomRefs2="a27 a46" order="S"/>
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                     <bond atomRefs2="a35 a69" order="S"/>
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                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
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                     <bond atomRefs2="a39 a73" order="S"/>
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                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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.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>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.02941"
                           xFract="0.0034846"
                           y3="4.21101"
                           yFract="0.49893483"
                           z3="9.63484"
                           zFract="0.43361116"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12683"
                           xFract="0.25199408"
                           y3="0.01875"
                           yFract="0.00222156"
                           z3="8.40586"
                           zFract="0.37830153"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00671"
                           xFract="-0.00079502"
                           y3="6.43877"
                           yFract="0.76288744"
                           z3="8.4331"
                           zFract="0.37952745"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.19838"
                           xFract="0.49743839"
                           y3="2.10194"
                           yFract="0.24904502"
                           z3="4.20054"
                           zFract="0.1890432"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01582"
                           xFract="0.00187441"
                           y3="2.11288"
                           yFract="0.25034123"
                           z3="4.15183"
                           zFract="0.18685104"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.12098"
                           xFract="0.25130095"
                           y3="4.20179"
                           yFract="0.49784242"
                           z3="4.18363"
                           zFract="0.18828218"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.11206"
                           xFract="0.25024408"
                           y3="2.14357"
                           yFract="0.25397749"
                           z3="6.35871"
                           zFract="0.28617057"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31747"
                           xFract="0.7485154"
                           y3="0.03268"
                           yFract="0.00387204"
                           z3="8.40812"
                           zFract="0.37840324"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2126"
                           xFract="0.49912322"
                           y3="6.32845"
                           yFract="0.74981635"
                           z3="4.24642"
                           zFract="0.19110801"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10846"
                           xFract="0.24981754"
                           y3="0.02725"
                           yFract="0.00322867"
                           z3="4.2047"
                           zFract="0.18923042"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.31167"
                           xFract="0.7478282"
                           y3="4.19662"
                           yFract="0.49722986"
                           z3="4.21423"
                           zFract="0.18965932"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18762"
                           xFract="0.49616351"
                           y3="6.35464"
                           yFract="0.75291943"
                           z3="8.38327"
                           zFract="0.37728488"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02007"
                           xFract="0.00237796"
                           y3="1.97629"
                           yFract="0.23415758"
                           z3="8.52104"
                           zFract="0.38348515"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01163"
                           xFract="-0.00137796"
                           y3="6.3348"
                           yFract="0.75056872"
                           z3="4.21103"
                           zFract="0.1895153"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34434"
                           xFract="0.75169905"
                           y3="6.3197"
                           yFract="0.74877962"
                           z3="6.33943"
                           zFract="0.28530288"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.23547"
                           xFract="0.26486611"
                           y3="4.18588"
                           yFract="0.49595735"
                           z3="8.53508"
                           zFract="0.38411701"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2053"
                           xFract="0.49825829"
                           y3="2.08766"
                           yFract="0.24735308"
                           z3="8.59029"
                           zFract="0.38660171"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32211"
                           xFract="0.74906517"
                           y3="2.12135"
                           yFract="0.25134479"
                           z3="6.35547"
                           zFract="0.28602475"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.20723"
                           xFract="0.73545379"
                           y3="4.19511"
                           yFract="0.49705095"
                           z3="8.38365"
                           zFract="0.37730198"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00275"
                           xFract="0.00032583"
                           y3="0.02039"
                           yFract="0.00241588"
                           z3="6.34287"
                           zFract="0.2854577"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21709"
                           xFract="0.49965521"
                           y3="0.04083"
                           yFract="0.00483768"
                           z3="6.37907"
                           zFract="0.28708686"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0174"
                           xFract="0.00206161"
                           y3="4.21269"
                           yFract="0.49913389"
                           z3="6.18516"
                           zFract="0.27836004"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0944"
                           xFract="0.24815166"
                           y3="6.30112"
                           yFract="0.7465782"
                           z3="6.35935"
                           zFract="0.28619937"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.19418"
                           xFract="0.49694076"
                           y3="4.18051"
                           yFract="0.49532109"
                           z3="6.3297"
                           zFract="0.28486499"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31498"
                           xFract="0.74822038"
                           y3="0.01283"
                           yFract="0.00152014"
                           z3="4.24572"
                           zFract="0.19107651"/>
                     <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="0.02762"
                           xFract="0.00327251"
                           y3="2.12651"
                           yFract="0.25195616"
                           z3="6.10622"
                           zFract="0.27480738"/>
                     <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="2.07707"
                           xFract="0.24609834"
                           y3="0.04983"
                           yFract="0.00590403"
                           z3="6.34252"
                           zFract="0.28544194"/>
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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="0.04231"
                           xFract="0.00501303"
                           y3="0.1470"
                           yFract="0.01741706"
                           z3="4.1484"
                           zFract="0.18669667"/>
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                           xFract="0.00671919"
                           y3="-0.03262"
                           yFract="-0.00386493"
                           z3="8.50747"
                           zFract="0.38287444"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25176777"
                           y3="2.10442"
                           yFract="0.24933886"
                           z3="4.24057"
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                           xFract="0.24394194"
                           y3="2.08303"
                           yFract="0.2468045"
                           z3="8.43134"
                           zFract="0.37944824"/>
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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="0.49688626"
                           y3="2.12581"
                           yFract="0.25187322"
                           z3="6.16835"
                           zFract="0.27760351"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7535628"
                           y3="-0.00508"
                           yFract="-0.0006019"
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                           zFract="0.28678398"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49357109"
                           y3="-0.01658"
                           yFract="-0.00196445"
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                           zFract="0.19161611"/>
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                           xFract="0.49538389"
                           y3="-0.02662"
                           yFract="-0.00315403"
                           z3="8.51913"
                           zFract="0.38339919"/>
                     <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="6.32345"
                           xFract="0.74922393"
                           y3="2.13181"
                           yFract="0.25258412"
                           z3="4.17645"
                           zFract="0.18795905"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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="0.03037"
                           xFract="0.00359834"
                           y3="4.21165"
                           yFract="0.49901066"
                           z3="9.66131"
                           zFract="0.43480243"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12438"
                           xFract="0.25170379"
                           y3="0.01325"
                           yFract="0.00156991"
                           z3="8.41289"
                           zFract="0.37861791"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01076"
                           xFract="-0.00127488"
                           y3="6.4228"
                           yFract="0.76099526"
                           z3="8.45164"
                           zFract="0.38036184"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.19858"
                           xFract="0.49746209"
                           y3="2.09948"
                           yFract="0.24875355"
                           z3="4.18612"
                           zFract="0.18839424"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01552"
                           xFract="0.00183886"
                           y3="2.11315"
                           yFract="0.25037322"
                           z3="4.12951"
                           zFract="0.18584653"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11936"
                           xFract="0.251109"
                           y3="4.20334"
                           yFract="0.49802607"
                           z3="4.17384"
                           zFract="0.18784158"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10751"
                           xFract="0.24970498"
                           y3="2.14634"
                           yFract="0.25430569"
                           z3="6.35496"
                           zFract="0.2860018"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31564"
                           xFract="0.74829858"
                           y3="0.02981"
                           yFract="0.00353199"
                           z3="8.4176"
                           zFract="0.37882988"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21063"
                           xFract="0.49888981"
                           y3="6.33062"
                           yFract="0.75007346"
                           z3="4.24947"
                           zFract="0.19124527"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10983"
                           xFract="0.24997986"
                           y3="0.02736"
                           yFract="0.00324171"
                           z3="4.2080"
                           zFract="0.18937894"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30883"
                           xFract="0.74749171"
                           y3="4.19512"
                           yFract="0.49705213"
                           z3="4.20651"
                           zFract="0.18931188"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18832"
                           xFract="0.49624645"
                           y3="6.35747"
                           yFract="0.75325474"
                           z3="8.38951"
                           zFract="0.37756571"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02109"
                           xFract="0.00249882"
                           y3="1.98616"
                           yFract="0.23532701"
                           z3="8.53579"
                           zFract="0.38414896"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.01386"
                           xFract="-0.00164218"
                           y3="6.3375"
                           yFract="0.75088863"
                           z3="4.21109"
                           zFract="0.189518"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34716"
                           xFract="0.75203318"
                           y3="6.31864"
                           yFract="0.74865403"
                           z3="6.3432"
                           zFract="0.28547255"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.21592"
                           xFract="0.26254976"
                           y3="4.18484"
                           yFract="0.49583412"
                           z3="8.5504"
                           zFract="0.38480648"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20478"
                           xFract="0.49819668"
                           y3="2.08404"
                           yFract="0.24692417"
                           z3="8.6122"
                           zFract="0.38758776"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.32639"
                           xFract="0.74957227"
                           y3="2.12265"
                           yFract="0.25149882"
                           z3="6.35617"
                           zFract="0.28605626"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.22113"
                           xFract="0.73710071"
                           y3="4.19655"
                           yFract="0.49722156"
                           z3="8.38662"
                           zFract="0.37743564"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00505"
                           xFract="0.00059834"
                           y3="0.02559"
                           yFract="0.00303199"
                           z3="6.33957"
                           zFract="0.28530918"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21288"
                           xFract="0.4991564"
                           y3="0.04776"
                           yFract="0.00565877"
                           z3="6.38182"
                           zFract="0.28721062"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02039"
                           xFract="0.00241588"
                           y3="4.21021"
                           yFract="0.49884005"
                           z3="6.17786"
                           zFract="0.2780315"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.09066"
                           xFract="0.24770853"
                           y3="6.29666"
                           yFract="0.74604976"
                           z3="6.36298"
                           zFract="0.28636274"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.18738"
                           xFract="0.49613507"
                           y3="4.17766"
                           yFract="0.49498341"
                           z3="6.33071"
                           zFract="0.28491044"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31092"
                           xFract="0.74773934"
                           y3="0.01315"
                           yFract="0.00155806"
                           z3="4.24869"
                           zFract="0.19121017"/>
                     <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="0.0237"
                           xFract="0.00280806"
                           y3="2.12381"
                           yFract="0.25163626"
                           z3="6.08634"
                           zFract="0.27391269"/>
                     <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="2.07445"
                           xFract="0.24578791"
                           y3="0.0495"
                           yFract="0.00586493"
                           z3="6.34422"
                           zFract="0.28551845"/>
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                           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="0.03759"
                           xFract="0.00445379"
                           y3="0.16427"
                           yFract="0.01946327"
                           z3="4.14199"
                           zFract="0.18640819"/>
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                           id="a48"
                           x3="0.06108"
                           xFract="0.00723697"
                           y3="-0.03311"
                           yFract="-0.00392299"
                           z3="8.50968"
                           zFract="0.3829739"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25276777"
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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.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="0.00376659"
                           y3="4.21263"
                           yFract="0.49912678"
                           z3="9.70102"
                           zFract="0.43658956"/>
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                           y3="0.0050"
                           yFract="0.00059242"
                           z3="8.42342"
                           zFract="0.37909181"/>
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                           xFract="-0.00199645"
                           y3="6.39885"
                           yFract="0.75815758"
                           z3="8.47945"
                           zFract="0.38161341"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.1989"
                           xFract="0.4975"
                           y3="2.09578"
                           yFract="0.24831517"
                           z3="4.1645"
                           zFract="0.18742124"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.01506"
                           xFract="0.00178436"
                           y3="2.11356"
                           yFract="0.2504218"
                           z3="4.09604"
                           zFract="0.18434023"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11691"
                           xFract="0.25081872"
                           y3="4.20567"
                           yFract="0.49830213"
                           z3="4.15915"
                           zFract="0.18718047"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.10069"
                           xFract="0.24889692"
                           y3="2.15051"
                           yFract="0.25479976"
                           z3="6.34934"
                           zFract="0.28574887"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31289"
                           xFract="0.74797275"
                           y3="0.02551"
                           yFract="0.00302251"
                           z3="8.43183"
                           zFract="0.3794703"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20766"
                           xFract="0.49853791"
                           y3="6.33388"
                           yFract="0.75045972"
                           z3="4.25404"
                           zFract="0.19145095"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1119"
                           xFract="0.25022512"
                           y3="0.02753"
                           yFract="0.00326185"
                           z3="4.21296"
                           zFract="0.18960216"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30458"
                           xFract="0.74698815"
                           y3="4.19286"
                           yFract="0.49678436"
                           z3="4.19493"
                           zFract="0.18879073"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18937"
                           xFract="0.49637085"
                           y3="6.36172"
                           yFract="0.75375829"
                           z3="8.39886"
                           zFract="0.3779865"/>
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                           x3="0.02261"
                           xFract="0.00267891"
                           y3="2.00097"
                           yFract="0.23708175"
                           z3="8.5579"
                           zFract="0.38514401"/>
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                           id="a23"
                           x3="-0.01721"
                           xFract="-0.0020391"
                           y3="6.34156"
                           yFract="0.75136967"
                           z3="4.21117"
                           zFract="0.1895216"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3514"
                           xFract="0.75253555"
                           y3="6.31705"
                           yFract="0.74846564"
                           z3="6.34885"
                           zFract="0.28572682"/>
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                           id="a25"
                           x3="2.1866"
                           xFract="0.25907583"
                           y3="4.18328"
                           yFract="0.49564929"
                           z3="8.57338"
                           zFract="0.38584068"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2040"
                           xFract="0.49810427"
                           y3="2.07861"
                           yFract="0.24628081"
                           z3="8.64507"
                           zFract="0.38906706"/>
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                           id="a30"
                           x3="6.3328"
                           xFract="0.75033175"
                           y3="2.12459"
                           yFract="0.25172867"
                           z3="6.35721"
                           zFract="0.28610306"/>
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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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                           id="a32"
                           x3="6.24198"
                           xFract="0.73957109"
                           y3="4.1987"
                           yFract="0.4974763"
                           z3="8.39109"
                           zFract="0.37763681"/>
                     <atom elementType="Zn"
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                           x3="0.0085"
                           xFract="0.00100711"
                           y3="0.03339"
                           yFract="0.00395616"
                           z3="6.33463"
                           zFract="0.28508686"/>
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                           xFract="0.49840758"
                           y3="0.05817"
                           yFract="0.00689218"
                           z3="6.38595"
                           zFract="0.28739649"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00294905"
                           y3="4.20651"
                           yFract="0.49840166"
                           z3="6.16693"
                           zFract="0.2775396"/>
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                           xFract="0.24704265"
                           y3="6.28998"
                           yFract="0.74525829"
                           z3="6.36842"
                           zFract="0.28660756"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.49492536"
                           y3="4.17339"
                           yFract="0.49447749"
                           z3="6.33222"
                           zFract="0.2849784"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.30484"
                           xFract="0.74701896"
                           y3="0.01362"
                           yFract="0.00161374"
                           z3="4.25313"
                           zFract="0.19140999"/>
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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="0.01781"
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                     <bond atomRefs2="a33 a48" order="S"/>
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                     <bond atomRefs2="a35 a69" order="S"/>
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                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
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                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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.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>
                     <atom elementType="H"
                           id="a1"
                           x3="0.02993"
                           xFract="0.00354621"
                           y3="4.21207"
                           yFract="0.49906043"
                           z3="9.7560"
                           zFract="0.43906391"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10979"
                           xFract="0.24997512"
                           y3="-0.00133"
                           yFract="-0.00015758"
                           z3="8.43347"
                           zFract="0.3795441"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01864"
                           xFract="-0.00220853"
                           y3="6.39411"
                           yFract="0.75759597"
                           z3="8.49906"
                           zFract="0.38249595"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20317"
                           xFract="0.49800592"
                           y3="2.09248"
                           yFract="0.24792417"
                           z3="4.16505"
                           zFract="0.18744599"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00932"
                           xFract="0.00110427"
                           y3="2.11292"
                           yFract="0.25034597"
                           z3="4.08896"
                           zFract="0.1840216"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11298"
                           xFract="0.25035308"
                           y3="4.20987"
                           yFract="0.49879976"
                           z3="4.15844"
                           zFract="0.18714851"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09707"
                           xFract="0.24846801"
                           y3="2.15168"
                           yFract="0.25493839"
                           z3="6.34343"
                           zFract="0.2854829"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.31941"
                           xFract="0.74874526"
                           y3="0.02125"
                           yFract="0.00251777"
                           z3="8.44131"
                           zFract="0.37989694"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20654"
                           xFract="0.49840521"
                           y3="6.33666"
                           yFract="0.7507891"
                           z3="4.2595"
                           zFract="0.19169667"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11282"
                           xFract="0.25033412"
                           y3="0.02503"
                           yFract="0.00296564"
                           z3="4.21687"
                           zFract="0.18977813"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30338"
                           xFract="0.74684597"
                           y3="4.19234"
                           yFract="0.49672275"
                           z3="4.19093"
                           zFract="0.18861071"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19255"
                           xFract="0.49674763"
                           y3="6.3549"
                           yFract="0.75295024"
                           z3="8.41163"
                           zFract="0.37856121"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02277"
                           xFract="0.00269787"
                           y3="2.01276"
                           yFract="0.23847867"
                           z3="8.57529"
                           zFract="0.38592664"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02131"
                           xFract="-0.00252488"
                           y3="6.34522"
                           yFract="0.75180332"
                           z3="4.21382"
                           zFract="0.18964086"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35206"
                           xFract="0.75261374"
                           y3="6.3203"
                           yFract="0.74885071"
                           z3="6.35379"
                           zFract="0.28594914"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17045"
                           xFract="0.25716232"
                           y3="4.18557"
                           yFract="0.49592062"
                           z3="8.58895"
                           zFract="0.3865414"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20479"
                           xFract="0.49819787"
                           y3="2.0837"
                           yFract="0.24688389"
                           z3="8.6642"
                           zFract="0.38992799"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33746"
                           xFract="0.75088389"
                           y3="2.1216"
                           yFract="0.25137441"
                           z3="6.35573"
                           zFract="0.28603645"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.25199"
                           xFract="0.74075711"
                           y3="4.20092"
                           yFract="0.49773934"
                           z3="8.39867"
                           zFract="0.37797795"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="0.00563"
                           xFract="0.00066706"
                           y3="0.03629"
                           yFract="0.00429976"
                           z3="6.33734"
                           zFract="0.28520882"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20489"
                           xFract="0.49820972"
                           y3="0.0648"
                           yFract="0.00767773"
                           z3="6.38625"
                           zFract="0.28740999"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0254"
                           xFract="0.00300948"
                           y3="4.20443"
                           yFract="0.49815521"
                           z3="6.15712"
                           zFract="0.27709811"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08266"
                           xFract="0.24676066"
                           y3="6.28776"
                           yFract="0.74499526"
                           z3="6.37336"
                           zFract="0.28682988"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.17203"
                           xFract="0.49431635"
                           y3="4.17274"
                           yFract="0.49440047"
                           z3="6.34102"
                           zFract="0.28537444"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30084"
                           xFract="0.74654502"
                           y3="0.0119"
                           yFract="0.00140995"
                           z3="4.25728"
                           zFract="0.19159676"/>
                     <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="0.01278"
                           xFract="0.00151422"
                           y3="2.12026"
                           yFract="0.25121564"
                           z3="6.04195"
                           zFract="0.27191494"/>
                     <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="2.07156"
                           xFract="0.2454455"
                           y3="0.04777"
                           yFract="0.00565995"
                           z3="6.34723"
                           zFract="0.28565392"/>
                     <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="0.02741"
                           xFract="0.00324763"
                           y3="0.19626"
                           yFract="0.02325355"
                           z3="4.12351"
                           zFract="0.18557651"/>
                     <atom elementType="O"
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                           x3="0.07112"
                           xFract="0.00842654"
                           y3="-0.04084"
                           yFract="-0.00483886"
                           z3="8.50951"
                           zFract="0.38296625"/>
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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="0.25596919"
                           y3="2.10798"
                           yFract="0.24976066"
                           z3="4.20022"
                           zFract="0.1890288"/>
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                           xFract="0.24173341"
                           y3="2.07151"
                           yFract="0.24543957"
                           z3="8.43844"
                           zFract="0.37976778"/>
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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="0.49748341"
                           y3="2.13001"
                           yFract="0.25237085"
                           z3="6.17842"
                           zFract="0.27805671"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75408768"
                           y3="-0.01241"
                           yFract="-0.00147038"
                           z3="6.37985"
                           zFract="0.28712196"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.49514455"
                           y3="-0.02587"
                           yFract="-0.00306517"
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                           zFract="0.19292124"/>
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                           xFract="0.49552251"
                           y3="0.00187"
                           yFract="0.00022156"
                           z3="8.5286"
                           zFract="0.38382538"/>
                     <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="6.28549"
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                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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="0.02635"
                           xFract="0.00312204"
                           y3="4.21548"
                           yFract="0.49946445"
                           z3="9.80385"
                           zFract="0.44121737"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.08938"
                           xFract="0.24755687"
                           y3="-0.00815"
                           yFract="-0.00096564"
                           z3="8.44829"
                           zFract="0.38021107"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01826"
                           xFract="-0.00216351"
                           y3="6.40018"
                           yFract="0.75831517"
                           z3="8.52525"
                           zFract="0.38367462"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21248"
                           xFract="0.499109"
                           y3="2.08846"
                           yFract="0.24744787"
                           z3="4.18209"
                           zFract="0.18821287"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00351"
                           xFract="-0.00041588"
                           y3="2.11039"
                           yFract="0.25004621"
                           z3="4.09513"
                           zFract="0.18429928"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10667"
                           xFract="0.24960545"
                           y3="4.21804"
                           yFract="0.49976777"
                           z3="4.16741"
                           zFract="0.18755221"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09345"
                           xFract="0.2480391"
                           y3="2.15112"
                           yFract="0.25487204"
                           z3="6.33468"
                           zFract="0.28508911"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33648"
                           xFract="0.75076777"
                           y3="0.01545"
                           yFract="0.00183057"
                           z3="8.45383"
                           zFract="0.3804604"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20618"
                           xFract="0.49836256"
                           y3="6.33982"
                           yFract="0.75116351"
                           z3="4.27007"
                           zFract="0.19217237"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11266"
                           xFract="0.25031517"
                           y3="0.01928"
                           yFract="0.00228436"
                           z3="4.22222"
                           zFract="0.1900189"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30243"
                           xFract="0.74673341"
                           y3="4.19309"
                           yFract="0.49681161"
                           z3="4.19147"
                           zFract="0.18863501"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1993"
                           xFract="0.49754739"
                           y3="6.33732"
                           yFract="0.7508673"
                           z3="8.43516"
                           zFract="0.37962016"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0229"
                           xFract="0.00271327"
                           y3="2.02894"
                           yFract="0.24039573"
                           z3="8.60335"
                           zFract="0.38718947"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0291"
                           xFract="-0.00344787"
                           y3="6.35205"
                           yFract="0.75261256"
                           z3="4.22069"
                           zFract="0.18995005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.35055"
                           xFract="0.75243483"
                           y3="6.32785"
                           yFract="0.74974526"
                           z3="6.36282"
                           zFract="0.28635554"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.15592"
                           xFract="0.25544076"
                           y3="4.1914"
                           yFract="0.49661137"
                           z3="8.61218"
                           zFract="0.38758686"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20694"
                           xFract="0.49845261"
                           y3="2.09976"
                           yFract="0.24878673"
                           z3="8.68835"
                           zFract="0.39101485"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34385"
                           xFract="0.751641"
                           y3="2.11414"
                           yFract="0.25049052"
                           z3="6.35275"
                           zFract="0.28590234"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.2610"
                           xFract="0.74182464"
                           y3="4.20391"
                           yFract="0.4980936"
                           z3="8.41325"
                           zFract="0.37863411"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00287"
                           xFract="-0.00034005"
                           y3="0.03753"
                           yFract="0.00444668"
                           z3="6.34779"
                           zFract="0.28567912"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20506"
                           xFract="0.49822986"
                           y3="0.07317"
                           yFract="0.00866943"
                           z3="6.3880"
                           zFract="0.28748875"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.02212"
                           xFract="0.00262085"
                           y3="4.20377"
                           yFract="0.49807701"
                           z3="6.1422"
                           zFract="0.27642664"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08075"
                           xFract="0.24653436"
                           y3="6.28814"
                           yFract="0.74504028"
                           z3="6.38239"
                           zFract="0.28723627"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.16775"
                           xFract="0.49380924"
                           y3="4.17385"
                           yFract="0.49453199"
                           z3="6.36118"
                           zFract="0.28628173"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29627"
                           xFract="0.74600355"
                           y3="0.00707"
                           yFract="0.00083768"
                           z3="4.26386"
                           zFract="0.19189289"/>
                     <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="0.00583"
                           xFract="0.00069076"
                           y3="2.12231"
                           yFract="0.25145853"
                           z3="6.02706"
                           zFract="0.27124482"/>
                     <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="2.07523"
                           xFract="0.24588033"
                           y3="0.04627"
                           yFract="0.00548223"
                           z3="6.34668"
                           zFract="0.28562916"/>
                     <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="0.02499"
                           xFract="0.0029609"
                           y3="0.1928"
                           yFract="0.0228436"
                           z3="4.10964"
                           zFract="0.1849523"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.07382"
                           xFract="0.00874645"
                           y3="-0.05675"
                           yFract="-0.00672393"
                           z3="8.49995"
                           zFract="0.382536"/>
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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="0.25917654"
                           y3="2.10805"
                           yFract="0.24976896"
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                           zFract="0.18788839"/>
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                           xFract="0.23997038"
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                           yFract="0.24461374"
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                           zFract="0.38009451"/>
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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="0.49795735"
                           y3="2.13208"
                           yFract="0.25261611"
                           z3="6.18804"
                           zFract="0.27848965"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75373815"
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                           zFract="0.28767912"/>
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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.22">
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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="0.0028282"
                           y3="4.21633"
                           yFract="0.49956517"
                           z3="9.83365"
                           zFract="0.44255851"/>
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                           y3="-0.00667"
                           yFract="-0.00079028"
                           z3="8.4506"
                           zFract="0.38031503"/>
                     <atom elementType="Ni"
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                           x3="-0.0166"
                           xFract="-0.00196682"
                           y3="6.40317"
                           yFract="0.75866943"
                           z3="8.53083"
                           zFract="0.38392574"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21428"
                           xFract="0.49932227"
                           y3="2.0891"
                           yFract="0.2475237"
                           z3="4.1899"
                           zFract="0.18856436"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00715"
                           xFract="-0.00084716"
                           y3="2.10944"
                           yFract="0.24993365"
                           z3="4.0980"
                           zFract="0.18442844"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1062"
                           xFract="0.24954976"
                           y3="4.22028"
                           yFract="0.50003318"
                           z3="4.17215"
                           zFract="0.18776553"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09333"
                           xFract="0.24802488"
                           y3="2.14976"
                           yFract="0.2547109"
                           z3="6.33402"
                           zFract="0.28505941"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34203"
                           xFract="0.75142536"
                           y3="0.01537"
                           yFract="0.00182109"
                           z3="8.45677"
                           zFract="0.38059271"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2066"
                           xFract="0.49841232"
                           y3="6.33924"
                           yFract="0.75109479"
                           z3="4.27364"
                           zFract="0.19233303"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.11148"
                           xFract="0.25017536"
                           y3="0.01751"
                           yFract="0.00207464"
                           z3="4.22275"
                           zFract="0.19004275"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30167"
                           xFract="0.74664336"
                           y3="4.19426"
                           yFract="0.49695024"
                           z3="4.19483"
                           zFract="0.18878623"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20127"
                           xFract="0.49778081"
                           y3="6.33243"
                           yFract="0.75028791"
                           z3="8.44218"
                           zFract="0.37993609"/>
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                           x3="0.02369"
                           xFract="0.00280687"
                           y3="2.03235"
                           yFract="0.24079976"
                           z3="8.61218"
                           zFract="0.38758686"/>
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                           id="a23"
                           x3="-0.03145"
                           xFract="-0.0037263"
                           y3="6.35476"
                           yFract="0.75293365"
                           z3="4.22365"
                           zFract="0.19008326"/>
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                           id="a24"
                           x3="6.34917"
                           xFract="0.75227133"
                           y3="6.32927"
                           yFract="0.74991351"
                           z3="6.36662"
                           zFract="0.28652655"/>
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                           id="a25"
                           x3="2.15644"
                           xFract="0.25550237"
                           y3="4.19301"
                           yFract="0.49680213"
                           z3="8.61941"
                           zFract="0.38791224"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20746"
                           xFract="0.49851422"
                           y3="2.1058"
                           yFract="0.24950237"
                           z3="8.69301"
                           zFract="0.39122457"/>
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                           id="a30"
                           x3="6.34499"
                           xFract="0.75177607"
                           y3="2.11236"
                           yFract="0.25027962"
                           z3="6.35309"
                           zFract="0.28591764"/>
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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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                           id="a32"
                           x3="6.26226"
                           xFract="0.74197393"
                           y3="4.20396"
                           yFract="0.49809953"
                           z3="8.41815"
                           zFract="0.37885464"/>
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                           x3="-0.00517"
                           xFract="-0.00061256"
                           y3="0.03658"
                           yFract="0.00433412"
                           z3="6.35249"
                           zFract="0.28589064"/>
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                           xFract="0.49829739"
                           y3="0.07414"
                           yFract="0.00878436"
                           z3="6.39201"
                           zFract="0.28766922"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.01941"
                           xFract="0.00229976"
                           y3="4.20589"
                           yFract="0.4983282"
                           z3="6.14069"
                           zFract="0.27635869"/>
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                           x3="2.08073"
                           xFract="0.24653199"
                           y3="6.29016"
                           yFract="0.74527962"
                           z3="6.38595"
                           zFract="0.28739649"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.49390047"
                           y3="4.17482"
                           yFract="0.49464692"
                           z3="6.36816"
                           zFract="0.28659586"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.29629"
                           xFract="0.74600592"
                           y3="0.00506"
                           yFract="0.00059953"
                           z3="4.2651"
                           zFract="0.19194869"/>
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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="0.0050"
                           xFract="0.00059242"
                           y3="2.12133"
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                     <bond atomRefs2="a25 a68" order="S"/>
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                     <bond atomRefs2="a26 a79" order="S"/>
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                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
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                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
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                     <bond atomRefs2="a31 a44" order="S"/>
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                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
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                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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="0.02017"
                           xFract="0.00238981"
                           y3="4.22059"
                           yFract="0.50006991"
                           z3="9.88218"
                           zFract="0.44474257"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.08665"
                           xFract="0.24723341"
                           y3="0.00033"
                           yFract="0.0000391"
                           z3="8.45237"
                           zFract="0.38039469"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.01171"
                           xFract="-0.00138744"
                           y3="6.40676"
                           yFract="0.75909479"
                           z3="8.53933"
                           zFract="0.38430828"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21533"
                           xFract="0.49944668"
                           y3="2.0927"
                           yFract="0.24795024"
                           z3="4.20437"
                           zFract="0.18921557"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01285"
                           xFract="-0.00152251"
                           y3="2.10802"
                           yFract="0.2497654"
                           z3="4.10212"
                           zFract="0.18461386"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1069"
                           xFract="0.2496327"
                           y3="4.2235"
                           yFract="0.50041469"
                           z3="4.1821"
                           zFract="0.18821332"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09367"
                           xFract="0.24806517"
                           y3="2.14631"
                           yFract="0.25430213"
                           z3="6.33571"
                           zFract="0.28513546"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35164"
                           xFract="0.75256398"
                           y3="0.01763"
                           yFract="0.00208886"
                           z3="8.46212"
                           zFract="0.38083348"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2077"
                           xFract="0.49854265"
                           y3="6.3365"
                           yFract="0.75077014"
                           z3="4.28053"
                           zFract="0.19264311"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10822"
                           xFract="0.2497891"
                           y3="0.01453"
                           yFract="0.00172156"
                           z3="4.22236"
                           zFract="0.1900252"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.29944"
                           xFract="0.74637915"
                           y3="4.19751"
                           yFract="0.49733531"
                           z3="4.20411"
                           zFract="0.18920387"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20435"
                           xFract="0.49814573"
                           y3="6.32524"
                           yFract="0.74943602"
                           z3="8.45494"
                           zFract="0.38051035"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02625"
                           xFract="0.00311019"
                           y3="2.03761"
                           yFract="0.24142299"
                           z3="8.62939"
                           zFract="0.38836139"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03536"
                           xFract="-0.00418957"
                           y3="6.3604"
                           yFract="0.7536019"
                           z3="4.22996"
                           zFract="0.19036724"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34576"
                           xFract="0.7518673"
                           y3="6.3303"
                           yFract="0.75003555"
                           z3="6.37542"
                           zFract="0.28692259"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.16136"
                           xFract="0.25608531"
                           y3="4.19535"
                           yFract="0.49707938"
                           z3="8.63414"
                           zFract="0.38857516"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20807"
                           xFract="0.49858649"
                           y3="2.11674"
                           yFract="0.25079858"
                           z3="8.69895"
                           zFract="0.3914919"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34652"
                           xFract="0.75195735"
                           y3="2.11023"
                           yFract="0.25002725"
                           z3="6.35588"
                           zFract="0.2860432"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.26422"
                           xFract="0.74220616"
                           y3="4.20293"
                           yFract="0.49797749"
                           z3="8.42831"
                           zFract="0.37931188"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.0084"
                           xFract="-0.00099526"
                           y3="0.03372"
                           yFract="0.00399526"
                           z3="6.36244"
                           zFract="0.28633843"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2070"
                           xFract="0.49845972"
                           y3="0.07413"
                           yFract="0.00878318"
                           z3="6.40384"
                           zFract="0.28820162"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01336"
                           xFract="0.00158294"
                           y3="4.21222"
                           yFract="0.4990782"
                           z3="6.14235"
                           zFract="0.27643339"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08111"
                           xFract="0.24657701"
                           y3="6.29557"
                           yFract="0.74592062"
                           z3="6.39381"
                           zFract="0.28775023"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.17175"
                           xFract="0.49428318"
                           y3="4.17723"
                           yFract="0.49493246"
                           z3="6.38124"
                           zFract="0.28718452"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29759"
                           xFract="0.74615995"
                           y3="0.00102"
                           yFract="0.00012085"
                           z3="4.26648"
                           zFract="0.1920108"/>
                     <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="0.0047"
                           xFract="0.00055687"
                           y3="2.11731"
                           yFract="0.25086611"
                           z3="6.03242"
                           zFract="0.27148605"/>
                     <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="2.07469"
                           xFract="0.24581635"
                           y3="0.04809"
                           yFract="0.00569787"
                           z3="6.34454"
                           zFract="0.28553285"/>
                     <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="0.02355"
                           xFract="0.00279028"
                           y3="0.1766"
                           yFract="0.02092417"
                           z3="4.10857"
                           zFract="0.18490414"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00766469"
                           y3="-0.06713"
                           yFract="-0.00795379"
                           z3="8.49223"
                           zFract="0.38218857"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26226659"
                           y3="2.10763"
                           yFract="0.24971919"
                           z3="4.16723"
                           zFract="0.1875441"/>
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                           xFract="0.23722393"
                           y3="2.05141"
                           yFract="0.24305806"
                           z3="8.4540"
                           zFract="0.38046805"/>
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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="4.20528"
                           xFract="0.49825592"
                           y3="2.13906"
                           yFract="0.25344313"
                           z3="6.1989"
                           zFract="0.2789784"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75325711"
                           y3="-0.01616"
                           yFract="-0.00191469"
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                           zFract="0.28842124"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49486137"
                           y3="-0.03893"
                           yFract="-0.00461256"
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                           zFract="0.19331773"/>
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                           xFract="0.49496564"
                           y3="0.03379"
                           yFract="0.00400355"
                           z3="8.53605"
                           zFract="0.38416067"/>
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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="6.22862"
                           xFract="0.73798815"
                           y3="2.1177"
                           yFract="0.25091232"
                           z3="4.15497"
                           zFract="0.18699235"/>
                     <atom elementType="O"
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                           x3="6.47612"
                           xFract="0.7673128"
                           y3="2.12753"
                           yFract="0.25207701"
                           z3="8.57883"
                           zFract="0.38608596"/>
                     <atom elementType="O"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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.26">
                  <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="0.01651"
                           xFract="0.00195616"
                           y3="4.22808"
                           yFract="0.50095735"
                           z3="9.9378"
                           zFract="0.44724572"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09334"
                           xFract="0.24802607"
                           y3="0.0127"
                           yFract="0.00150474"
                           z3="8.45077"
                           zFract="0.38032268"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00421"
                           xFract="-0.00049882"
                           y3="6.40562"
                           yFract="0.75895972"
                           z3="8.54643"
                           zFract="0.38462781"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.21284"
                           xFract="0.49915166"
                           y3="2.09932"
                           yFract="0.2487346"
                           z3="4.21743"
                           zFract="0.18980333"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01656"
                           xFract="-0.00196209"
                           y3="2.10728"
                           yFract="0.24967773"
                           z3="4.10517"
                           zFract="0.18475113"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10936"
                           xFract="0.24992417"
                           y3="4.22498"
                           yFract="0.50059005"
                           z3="4.19349"
                           zFract="0.18872592"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09431"
                           xFract="0.248141"
                           y3="2.14204"
                           yFract="0.25379621"
                           z3="6.34206"
                           zFract="0.28542124"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35974"
                           xFract="0.7535237"
                           y3="0.0236"
                           yFract="0.00279621"
                           z3="8.46808"
                           zFract="0.38110171"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2090"
                           xFract="0.49869668"
                           y3="6.33196"
                           yFract="0.75023223"
                           z3="4.28786"
                           zFract="0.192973"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10389"
                           xFract="0.24927607"
                           y3="0.01223"
                           yFract="0.00144905"
                           z3="4.22017"
                           zFract="0.18992664"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.29621"
                           xFract="0.74599645"
                           y3="4.2021"
                           yFract="0.49787915"
                           z3="4.21719"
                           zFract="0.18979253"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20637"
                           xFract="0.49838507"
                           y3="6.32134"
                           yFract="0.74897393"
                           z3="8.4676"
                           zFract="0.38108011"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03012"
                           xFract="0.00356872"
                           y3="2.04187"
                           yFract="0.24192773"
                           z3="8.64821"
                           zFract="0.38920837"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03832"
                           xFract="-0.00454028"
                           y3="6.36653"
                           yFract="0.7543282"
                           z3="4.23733"
                           zFract="0.19069892"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34118"
                           xFract="0.75132464"
                           y3="6.32904"
                           yFract="0.74988626"
                           z3="6.38731"
                           zFract="0.2874577"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.16952"
                           xFract="0.25705213"
                           y3="4.1966"
                           yFract="0.49722749"
                           z3="8.65221"
                           zFract="0.38938839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20808"
                           xFract="0.49858768"
                           y3="2.12622"
                           yFract="0.2519218"
                           z3="8.70087"
                           zFract="0.39157831"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34753"
                           xFract="0.75207701"
                           y3="2.10992"
                           yFract="0.24999052"
                           z3="6.3623"
                           zFract="0.28633213"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.26649"
                           xFract="0.74247512"
                           y3="4.20034"
                           yFract="0.49767062"
                           z3="8.44126"
                           zFract="0.37989469"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00998"
                           xFract="-0.00118246"
                           y3="0.02965"
                           yFract="0.00351303"
                           z3="6.37389"
                           zFract="0.28685374"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20881"
                           xFract="0.49867417"
                           y3="0.07166"
                           yFract="0.00849052"
                           z3="6.42125"
                           zFract="0.28898515"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00692"
                           xFract="0.00081991"
                           y3="4.22121"
                           yFract="0.50014336"
                           z3="6.15077"
                           zFract="0.27681233"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08202"
                           xFract="0.24668483"
                           y3="6.30279"
                           yFract="0.74677607"
                           z3="6.40378"
                           zFract="0.28819892"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.17695"
                           xFract="0.49489929"
                           y3="4.18051"
                           yFract="0.49532109"
                           z3="6.39411"
                           zFract="0.28776373"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30017"
                           xFract="0.74646564"
                           y3="-0.00317"
                           yFract="-0.00037559"
                           z3="4.26687"
                           zFract="0.19202835"/>
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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"
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                           xFract="0.00068602"
                           y3="2.11066"
                           yFract="0.2500782"
                           z3="6.04433"
                           zFract="0.27202205"/>
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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="0.24555332"
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                           yFract="0.0059609"
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                           zFract="0.285464"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00255687"
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                           yFract="0.01929384"
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                           zFract="0.18520792"/>
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                           xFract="0.00622867"
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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.27">
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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="0.00176422"
                           y3="4.23082"
                           yFract="0.50128199"
                           z3="9.96319"
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                           xFract="0.24839929"
                           y3="0.01734"
                           yFract="0.0020545"
                           z3="8.44972"
                           zFract="0.38027543"/>
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                           x3="-0.00134"
                           xFract="-0.00015877"
                           y3="6.40362"
                           yFract="0.75872275"
                           z3="8.5489"
                           zFract="0.38473897"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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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="4.21127"
                           xFract="0.49896564"
                           y3="2.10181"
                           yFract="0.24902962"
                           z3="4.22078"
                           zFract="0.1899541"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01717"
                           xFract="-0.00203436"
                           y3="2.10725"
                           yFract="0.24967417"
                           z3="4.10617"
                           zFract="0.18479613"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.11026"
                           xFract="0.25003081"
                           y3="4.22497"
                           yFract="0.50058886"
                           z3="4.19728"
                           zFract="0.18889649"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09437"
                           xFract="0.2481481"
                           y3="2.14072"
                           yFract="0.25363981"
                           z3="6.34513"
                           zFract="0.28555941"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.36183"
                           xFract="0.75377133"
                           y3="0.02629"
                           yFract="0.00311493"
                           z3="8.47037"
                           zFract="0.38120477"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20935"
                           xFract="0.49873815"
                           y3="6.33042"
                           yFract="0.75004976"
                           z3="4.29026"
                           zFract="0.19308101"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10249"
                           xFract="0.24911019"
                           y3="0.01171"
                           yFract="0.00138744"
                           z3="4.2192"
                           zFract="0.18988299"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.29506"
                           xFract="0.74586019"
                           y3="4.20374"
                           yFract="0.49807346"
                           z3="4.22183"
                           zFract="0.19000135"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20671"
                           xFract="0.49842536"
                           y3="6.32096"
                           yFract="0.74892891"
                           z3="8.47169"
                           zFract="0.38126418"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0315"
                           xFract="0.00373223"
                           y3="2.04323"
                           yFract="0.24208886"
                           z3="8.65463"
                           zFract="0.3894973"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03896"
                           xFract="-0.00461611"
                           y3="6.3684"
                           yFract="0.75454976"
                           z3="4.2398"
                           zFract="0.19081008"/>
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                           id="a24"
                           x3="6.33954"
                           xFract="0.75113033"
                           y3="6.3282"
                           yFract="0.74978673"
                           z3="6.39187"
                           zFract="0.28766292"/>
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                           id="a25"
                           x3="2.17177"
                           xFract="0.25731872"
                           y3="4.19673"
                           yFract="0.49724289"
                           z3="8.6591"
                           zFract="0.38969847"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20794"
                           xFract="0.49857109"
                           y3="2.12851"
                           yFract="0.25219313"
                           z3="8.70068"
                           zFract="0.39156976"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34788"
                           xFract="0.75211848"
                           y3="2.11021"
                           yFract="0.25002488"
                           z3="6.3652"
                           zFract="0.28646265"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.26761"
                           xFract="0.74260782"
                           y3="4.19925"
                           yFract="0.49754147"
                           z3="8.44635"
                           zFract="0.38012376"/>
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                           x3="-0.01012"
                           xFract="-0.00119905"
                           y3="0.02828"
                           yFract="0.00335071"
                           z3="6.37771"
                           zFract="0.28702565"/>
                     <atom elementType="Zn"
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                           x3="4.20948"
                           xFract="0.49875355"
                           y3="0.07047"
                           yFract="0.00834953"
                           z3="6.42753"
                           zFract="0.28926778"/>
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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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                           id="a36"
                           x3="0.00522"
                           xFract="0.00061848"
                           y3="4.22424"
                           yFract="0.50050237"
                           z3="6.15484"
                           zFract="0.2769955"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08238"
                           xFract="0.24672749"
                           y3="6.3052"
                           yFract="0.74706161"
                           z3="6.40743"
                           zFract="0.28836319"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49510782"
                           y3="4.18171"
                           yFract="0.49546327"
                           z3="6.39798"
                           zFract="0.28793789"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.3010"
                           xFract="0.74656398"
                           y3="-0.00441"
                           yFract="-0.00052251"
                           z3="4.26694"
                           zFract="0.1920315"/>
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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="0.00623"
                           xFract="0.00073815"
                           y3="2.10825"
                           yFract="0.24979265"
                           z3="6.04913"
                           zFract="0.27223807"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24545498"
                           y3="0.05101"
                           yFract="0.00604384"
                           z3="6.34268"
                           zFract="0.28544914"/>
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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="0.00244313"
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                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
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                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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="0.01773"
                           xFract="0.00210071"
                           y3="4.2413"
                           yFract="0.5025237"
                           z3="9.98714"
                           zFract="0.44946625"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.10033"
                           xFract="0.24885427"
                           y3="0.01918"
                           yFract="0.00227251"
                           z3="8.44759"
                           zFract="0.38017957"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00242"
                           xFract="0.00028673"
                           y3="6.3892"
                           yFract="0.75701422"
                           z3="8.55542"
                           zFract="0.3850324"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20642"
                           xFract="0.498391"
                           y3="2.10291"
                           yFract="0.24915995"
                           z3="4.21484"
                           zFract="0.18968677"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01208"
                           xFract="-0.00143128"
                           y3="2.10888"
                           yFract="0.2498673"
                           z3="4.11153"
                           zFract="0.18503735"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10888"
                           xFract="0.2498673"
                           y3="4.22042"
                           yFract="0.50004976"
                           z3="4.19948"
                           zFract="0.1889955"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.09154"
                           xFract="0.2478128"
                           y3="2.14312"
                           yFract="0.25392417"
                           z3="6.35511"
                           zFract="0.28600855"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35759"
                           xFract="0.75326896"
                           y3="0.03313"
                           yFract="0.00392536"
                           z3="8.47631"
                           zFract="0.3814721"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2080"
                           xFract="0.4985782"
                           y3="6.33226"
                           yFract="0.75026777"
                           z3="4.29193"
                           zFract="0.19315617"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10414"
                           xFract="0.24930569"
                           y3="0.0138"
                           yFract="0.00163507"
                           z3="4.21839"
                           zFract="0.18984653"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.29485"
                           xFract="0.74583531"
                           y3="4.20424"
                           yFract="0.4981327"
                           z3="4.22428"
                           zFract="0.19011161"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20377"
                           xFract="0.49807701"
                           y3="6.32805"
                           yFract="0.74976896"
                           z3="8.47472"
                           zFract="0.38140054"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03115"
                           xFract="0.00369076"
                           y3="2.04477"
                           yFract="0.24227133"
                           z3="8.66085"
                           zFract="0.38977723"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03625"
                           xFract="-0.00429502"
                           y3="6.36617"
                           yFract="0.75428555"
                           z3="4.24109"
                           zFract="0.19086814"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33836"
                           xFract="0.75099052"
                           y3="6.32541"
                           yFract="0.74945616"
                           z3="6.40058"
                           zFract="0.28805491"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.16304"
                           xFract="0.25628436"
                           y3="4.19422"
                           yFract="0.4969455"
                           z3="8.67435"
                           zFract="0.39038479"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20657"
                           xFract="0.49840877"
                           y3="2.12009"
                           yFract="0.2511955"
                           z3="8.69419"
                           zFract="0.39127768"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34927"
                           xFract="0.75228318"
                           y3="2.11329"
                           yFract="0.25038981"
                           z3="6.37344"
                           zFract="0.28683348"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27236"
                           xFract="0.74317062"
                           y3="4.19779"
                           yFract="0.49736848"
                           z3="8.45925"
                           zFract="0.38070432"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00814"
                           xFract="-0.00096445"
                           y3="0.02861"
                           yFract="0.00338981"
                           z3="6.37933"
                           zFract="0.28709856"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21053"
                           xFract="0.49887796"
                           y3="0.06803"
                           yFract="0.00806043"
                           z3="6.43031"
                           zFract="0.28939289"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0107"
                           xFract="0.00126777"
                           y3="4.22268"
                           yFract="0.50031754"
                           z3="6.16681"
                           zFract="0.2775342"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08279"
                           xFract="0.24677607"
                           y3="6.30431"
                           yFract="0.74695616"
                           z3="6.4129"
                           zFract="0.28860936"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.17711"
                           xFract="0.49491825"
                           y3="4.18263"
                           yFract="0.49557227"
                           z3="6.39682"
                           zFract="0.28788569"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29867"
                           xFract="0.74628791"
                           y3="-0.00261"
                           yFract="-0.00030924"
                           z3="4.26836"
                           zFract="0.19209541"/>
                     <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="0.00482"
                           xFract="0.00057109"
                           y3="2.10842"
                           yFract="0.2498128"
                           z3="6.05415"
                           zFract="0.272464"/>
                     <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="2.07274"
                           xFract="0.24558531"
                           y3="0.04914"
                           yFract="0.00582227"
                           z3="6.34567"
                           zFract="0.28558371"/>
                     <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="0.01718"
                           xFract="0.00203555"
                           y3="0.16177"
                           yFract="0.01916706"
                           z3="4.12946"
                           zFract="0.18584428"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04284"
                           xFract="0.00507583"
                           y3="-0.06445"
                           yFract="-0.00763626"
                           z3="8.49661"
                           zFract="0.38238569"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26366351"
                           y3="2.10942"
                           yFract="0.24993128"
                           z3="4.19346"
                           zFract="0.18872457"/>
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                           xFract="0.23385071"
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                           yFract="0.24033175"
                           z3="8.46645"
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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="0.49835664"
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                           yFract="0.25405332"
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                           zFract="0.28008146"/>
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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="0.75177251"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49470616"
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                           yFract="0.00607583"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.73619313"
                           y3="2.12126"
                           yFract="0.25133412"
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                           zFract="0.18783978"/>
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                           xFract="0.77091588"
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                           yFract="0.25473104"
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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="-0.00224645"
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                           yFract="0.74605095"
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                           zFract="0.29044689"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <atom elementType="O"
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                           xFract="0.24187915"
                           y3="4.19179"
                           yFract="0.49665758"
                           z3="6.26824"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="-0.00301185"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.30">
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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="0.00260664"
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                           y3="0.02193"
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                           yFract="0.75445142"
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                           xFract="0.5000"
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                           y3="2.10454"
                           yFract="0.24935308"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2501564"
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                           zFract="0.18539874"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.18914491"/>
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.14672"
                           yFract="0.25435071"
                           z3="6.37007"
                           zFract="0.28668182"/>
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                           y3="0.0434"
                           yFract="0.00514218"
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                           y3="6.33503"
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                           yFract="0.00200592"
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                           xFract="0.2500"
                           y3="4.2200"
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                           xFract="0.7500"
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                           xFract="0.74579739"
                           y3="4.20501"
                           yFract="0.49822393"
                           z3="4.22796"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           y3="6.33868"
                           yFract="0.75102844"
                           z3="8.47926"
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                           yFract="0.75388981"
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                           y3="6.32123"
                           yFract="0.7489609"
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                           yFract="0.49649882"
                           z3="8.69723"
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                           xFract="0.7500"
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                           yFract="0.5000"
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                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49816588"
                           y3="2.10746"
                           yFract="0.24969905"
                           z3="8.68446"
                           zFract="0.39083978"/>
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                           xFract="0.75252844"
                           y3="2.1179"
                           yFract="0.25093602"
                           z3="6.38581"
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                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.7440154"
                           y3="4.19561"
                           yFract="0.49711019"
                           z3="8.47861"
                           zFract="0.38157561"/>
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                           yFract="0.00344905"
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                     <bond atomRefs2="a37 a70" order="S"/>
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                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a38 a56" order="S"/>
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                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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>
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                           id="a1"
                           x3="0.02101"
                           xFract="0.00248934"
                           y3="4.25415"
                           yFract="0.50404621"
                           z3="10.0265"
                           zFract="0.45123762"/>
                     <atom elementType="Ni"
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                           x3="2.10162"
                           xFract="0.24900711"
                           y3="0.01844"
                           yFract="0.00218483"
                           z3="8.44726"
                           zFract="0.38016472"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00539"
                           xFract="0.00063863"
                           y3="6.3787"
                           yFract="0.75577014"
                           z3="8.56516"
                           zFract="0.38547075"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20283"
                           xFract="0.49796564"
                           y3="2.10262"
                           yFract="0.24912559"
                           z3="4.21267"
                           zFract="0.18958911"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00692"
                           xFract="-0.00081991"
                           y3="2.1098"
                           yFract="0.2499763"
                           z3="4.11986"
                           zFract="0.18541224"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10629"
                           xFract="0.24956043"
                           y3="4.21518"
                           yFract="0.49942891"
                           z3="4.20274"
                           zFract="0.18914221"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08882"
                           xFract="0.24749052"
                           y3="2.1465"
                           yFract="0.25432464"
                           z3="6.36755"
                           zFract="0.28656841"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35246"
                           xFract="0.75266114"
                           y3="0.03971"
                           yFract="0.00470498"
                           z3="8.48351"
                           zFract="0.38179613"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20609"
                           xFract="0.4983519"
                           y3="6.3350"
                           yFract="0.75059242"
                           z3="4.29447"
                           zFract="0.19327048"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10661"
                           xFract="0.24959834"
                           y3="0.01664"
                           yFract="0.00197156"
                           z3="4.21966"
                           zFract="0.18990369"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.2955"
                           xFract="0.74591232"
                           y3="4.20383"
                           yFract="0.49808412"
                           z3="4.22682"
                           zFract="0.19022592"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20086"
                           xFract="0.49773223"
                           y3="6.33543"
                           yFract="0.75064336"
                           z3="8.47933"
                           zFract="0.38160801"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.0311"
                           xFract="0.00368483"
                           y3="2.04576"
                           yFract="0.24238863"
                           z3="8.66779"
                           zFract="0.39008956"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03359"
                           xFract="-0.00397986"
                           y3="6.36216"
                           yFract="0.75381043"
                           z3="4.24281"
                           zFract="0.19094554"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33774"
                           xFract="0.75091706"
                           y3="6.32241"
                           yFract="0.74910071"
                           z3="6.41096"
                           zFract="0.28852205"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.15599"
                           xFract="0.25544905"
                           y3="4.19066"
                           yFract="0.4965237"
                           z3="8.69363"
                           zFract="0.39125248"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20468"
                           xFract="0.49818483"
                           y3="2.11147"
                           yFract="0.25017417"
                           z3="8.68553"
                           zFract="0.39088794"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34986"
                           xFract="0.75235308"
                           y3="2.11712"
                           yFract="0.2508436"
                           z3="6.38296"
                           zFract="0.28726193"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27521"
                           xFract="0.74350829"
                           y3="4.19767"
                           yFract="0.49735427"
                           z3="8.47547"
                           zFract="0.38143429"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00728"
                           xFract="-0.00086256"
                           y3="0.02882"
                           yFract="0.00341469"
                           z3="6.38168"
                           zFract="0.28720432"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21158"
                           xFract="0.49900237"
                           y3="0.06572"
                           yFract="0.00778673"
                           z3="6.4304"
                           zFract="0.28939694"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01517"
                           xFract="0.00179739"
                           y3="4.22001"
                           yFract="0.50000118"
                           z3="6.18126"
                           zFract="0.27818452"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08307"
                           xFract="0.24680924"
                           y3="6.30214"
                           yFract="0.74669905"
                           z3="6.41949"
                           zFract="0.28890594"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.1744"
                           xFract="0.49459716"
                           y3="4.18237"
                           yFract="0.49554147"
                           z3="6.39691"
                           zFract="0.28788974"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29535"
                           xFract="0.74589455"
                           y3="0.00022"
                           yFract="0.00002607"
                           z3="4.27136"
                           zFract="0.19223042"/>
                     <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="0.00249"
                           xFract="0.00029502"
                           y3="2.11017"
                           yFract="0.25002014"
                           z3="6.06012"
                           zFract="0.27273267"/>
                     <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="2.07496"
                           xFract="0.24584834"
                           y3="0.04627"
                           yFract="0.00548223"
                           z3="6.3510"
                           zFract="0.28582358"/>
                     <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="0.01457"
                           xFract="0.0017263"
                           y3="0.1666"
                           yFract="0.01973934"
                           z3="4.14055"
                           zFract="0.18634338"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03922"
                           xFract="0.00464692"
                           y3="-0.06093"
                           yFract="-0.00721919"
                           z3="8.50614"
                           zFract="0.38281458"/>
                     <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="2.21117"
                           xFract="0.26198697"
                           y3="2.11129"
                           yFract="0.25015284"
                           z3="4.21286"
                           zFract="0.18959766"/>
                     <atom elementType="O"
                           id="a51"
                           x3="1.97401"
                           xFract="0.23388744"
                           y3="2.02465"
                           yFract="0.23988744"
                           z3="8.47045"
                           zFract="0.38120837"/>
                     <atom elementType="O"
                           id="a52"
                           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="4.2049"
                           xFract="0.4982109"
                           y3="2.13968"
                           yFract="0.25351659"
                           z3="6.23295"
                           zFract="0.2805108"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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="0.02458"
                           xFract="0.00291232"
                           y3="4.26052"
                           yFract="0.50480095"
                           z3="10.03175"
                           zFract="0.4514739"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09875"
                           xFract="0.24866706"
                           y3="0.0154"
                           yFract="0.00182464"
                           z3="8.45003"
                           zFract="0.38028938"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00467"
                           xFract="0.00055332"
                           y3="6.38349"
                           yFract="0.75633768"
                           z3="8.57062"
                           zFract="0.38571647"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20386"
                           xFract="0.49808768"
                           y3="2.10103"
                           yFract="0.2489372"
                           z3="4.21786"
                           zFract="0.18982268"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00661"
                           xFract="-0.00078318"
                           y3="2.10912"
                           yFract="0.24989573"
                           z3="4.12415"
                           zFract="0.18560531"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10459"
                           xFract="0.249359"
                           y3="4.21394"
                           yFract="0.49928199"
                           z3="4.20464"
                           zFract="0.18922772"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08873"
                           xFract="0.24747986"
                           y3="2.14787"
                           yFract="0.25448697"
                           z3="6.37208"
                           zFract="0.28677228"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.35083"
                           xFract="0.75246801"
                           y3="0.03998"
                           yFract="0.00473697"
                           z3="8.48603"
                           zFract="0.38190954"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20522"
                           xFract="0.49824882"
                           y3="6.33606"
                           yFract="0.75071801"
                           z3="4.29603"
                           zFract="0.19334068"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10759"
                           xFract="0.24971445"
                           y3="0.01787"
                           yFract="0.0021173"
                           z3="4.22272"
                           zFract="0.1900414"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.29665"
                           xFract="0.74604858"
                           y3="4.20264"
                           yFract="0.49794313"
                           z3="4.22745"
                           zFract="0.19025428"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20075"
                           xFract="0.49771919"
                           y3="6.3365"
                           yFract="0.75077014"
                           z3="8.48221"
                           zFract="0.38173762"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03161"
                           xFract="0.00374526"
                           y3="2.04513"
                           yFract="0.24231398"
                           z3="8.66976"
                           zFract="0.39017822"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0335"
                           xFract="-0.00396919"
                           y3="6.35955"
                           yFract="0.75350118"
                           z3="4.24385"
                           zFract="0.19099235"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.33845"
                           xFract="0.75100118"
                           y3="6.32182"
                           yFract="0.74903081"
                           z3="6.4143"
                           zFract="0.28867237"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.15838"
                           xFract="0.25573223"
                           y3="4.18897"
                           yFract="0.49632346"
                           z3="8.70107"
                           zFract="0.39158731"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20382"
                           xFract="0.49808294"
                           y3="2.11077"
                           yFract="0.25009123"
                           z3="8.68201"
                           zFract="0.39072952"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34875"
                           xFract="0.75222156"
                           y3="2.11846"
                           yFract="0.25100237"
                           z3="6.38575"
                           zFract="0.28738749"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.27264"
                           xFract="0.74320379"
                           y3="4.19939"
                           yFract="0.49755806"
                           z3="8.48162"
                           zFract="0.38171107"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.00875"
                           xFract="-0.00103673"
                           y3="0.02856"
                           yFract="0.00338389"
                           z3="6.38314"
                           zFract="0.28727003"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2116"
                           xFract="0.49900474"
                           y3="0.06546"
                           yFract="0.00775592"
                           z3="6.42752"
                           zFract="0.28926733"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.01385"
                           xFract="0.001641"
                           y3="4.21868"
                           yFract="0.4998436"
                           z3="6.18619"
                           zFract="0.27840639"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.08279"
                           xFract="0.24677607"
                           y3="6.30034"
                           yFract="0.74648578"
                           z3="6.42183"
                           zFract="0.28901125"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.17282"
                           xFract="0.49440995"
                           y3="4.1809"
                           yFract="0.4953673"
                           z3="6.39905"
                           zFract="0.28798605"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29406"
                           xFract="0.74574171"
                           y3="0.00176"
                           yFract="0.00020853"
                           z3="4.27379"
                           zFract="0.19233978"/>
                     <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="0.0012"
                           xFract="0.00014218"
                           y3="2.11203"
                           yFract="0.25024052"
                           z3="6.06277"
                           zFract="0.27285194"/>
                     <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="2.0763"
                           xFract="0.24600711"
                           y3="0.04482"
                           yFract="0.00531043"
                           z3="6.3548"
                           zFract="0.2859946"/>
                     <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="0.01573"
                           xFract="0.00186374"
                           y3="0.16833"
                           yFract="0.01994431"
                           z3="4.14197"
                           zFract="0.18640729"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0407"
                           xFract="0.00482227"
                           y3="-0.06359"
                           yFract="-0.00753436"
                           z3="8.50965"
                           zFract="0.38297255"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26103673"
                           y3="2.11149"
                           yFract="0.25017654"
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                           zFract="0.18978308"/>
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                           xFract="0.23419787"
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                           zFract="0.38127903"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.49809716"
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                           yFract="0.25327133"
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                           zFract="0.28055581"/>
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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.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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                  <atomArray>
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                           xFract="0.00374882"
                           y3="4.27407"
                           yFract="0.5064064"
                           z3="10.0484"
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                           xFract="0.24798341"
                           y3="0.00912"
                           yFract="0.00108057"
                           z3="8.45554"
                           zFract="0.38053735"/>
                     <atom elementType="Ni"
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                           x3="0.00344"
                           xFract="0.00040758"
                           y3="6.39227"
                           yFract="0.75737796"
                           z3="8.58236"
                           zFract="0.38624482"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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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="4.2057"
                           xFract="0.49830569"
                           y3="2.09775"
                           yFract="0.24854858"
                           z3="4.22811"
                           zFract="0.19028398"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00553"
                           xFract="-0.00065521"
                           y3="2.10779"
                           yFract="0.24973815"
                           z3="4.13354"
                           zFract="0.1860279"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10093"
                           xFract="0.24892536"
                           y3="4.2110"
                           yFract="0.49893365"
                           z3="4.2087"
                           zFract="0.18941044"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08833"
                           xFract="0.24743246"
                           y3="2.15094"
                           yFract="0.25485071"
                           z3="6.3822"
                           zFract="0.28722772"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34714"
                           xFract="0.75203081"
                           y3="0.04103"
                           yFract="0.00486137"
                           z3="8.49164"
                           zFract="0.38216202"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2033"
                           xFract="0.49802133"
                           y3="6.33848"
                           yFract="0.75100474"
                           z3="4.29935"
                           zFract="0.1934901"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10982"
                           xFract="0.24997867"
                           y3="0.0206"
                           yFract="0.00244076"
                           z3="4.22896"
                           zFract="0.19032223"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.29903"
                           xFract="0.74633057"
                           y3="4.20018"
                           yFract="0.49765166"
                           z3="4.22889"
                           zFract="0.19031908"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="4.20028"
                           xFract="0.49766351"
                           y3="6.33925"
                           yFract="0.75109597"
                           z3="8.48834"
                           zFract="0.3820135"/>
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                           x3="0.03262"
                           xFract="0.00386493"
                           y3="2.04395"
                           yFract="0.24217417"
                           z3="8.67423"
                           zFract="0.39037939"/>
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                           x3="-0.03311"
                           xFract="-0.00392299"
                           y3="6.35392"
                           yFract="0.75283412"
                           z3="4.24602"
                           zFract="0.19109001"/>
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                           id="a24"
                           x3="6.33982"
                           xFract="0.75116351"
                           y3="6.32041"
                           yFract="0.74886374"
                           z3="6.42183"
                           zFract="0.28901125"/>
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                           x3="2.16254"
                           xFract="0.25622512"
                           y3="4.18527"
                           yFract="0.49588507"
                           z3="8.71756"
                           zFract="0.39232943"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.20193"
                           xFract="0.497859"
                           y3="2.10862"
                           yFract="0.24983649"
                           z3="8.67421"
                           zFract="0.39037849"/>
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                           id="a30"
                           x3="6.34657"
                           xFract="0.75196327"
                           y3="2.12146"
                           yFract="0.25135782"
                           z3="6.3921"
                           zFract="0.28767327"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.26772"
                           xFract="0.74262085"
                           y3="4.20287"
                           yFract="0.49797038"
                           z3="8.49526"
                           zFract="0.38232493"/>
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                           id="a33"
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                           xFract="-0.00137915"
                           y3="0.02807"
                           yFract="0.00332583"
                           z3="6.38622"
                           zFract="0.28740864"/>
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                           xFract="0.49902014"
                           y3="0.06478"
                           yFract="0.00767536"
                           z3="6.42159"
                           zFract="0.28900045"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00137441"
                           y3="4.21572"
                           yFract="0.49949289"
                           z3="6.19722"
                           zFract="0.27890279"/>
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                           x3="2.08228"
                           xFract="0.24671564"
                           y3="6.29652"
                           yFract="0.74603318"
                           z3="6.42702"
                           zFract="0.28924482"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49400474"
                           y3="4.17788"
                           yFract="0.49500948"
                           z3="6.4033"
                           zFract="0.28817732"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
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                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
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                     <bond atomRefs2="a40 a64" order="S"/>
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                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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="0.04324"
                           xFract="0.00512322"
                           y3="4.29192"
                           yFract="0.50852133"
                           z3="10.06887"
                           zFract="0.45314446"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09767"
                           xFract="0.2485391"
                           y3="0.01414"
                           yFract="0.00167536"
                           z3="8.4701"
                           zFract="0.38119262"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00099"
                           xFract="-0.0001173"
                           y3="6.39886"
                           yFract="0.75815877"
                           z3="8.60248"
                           zFract="0.38715032"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20065"
                           xFract="0.49770735"
                           y3="2.10054"
                           yFract="0.24887915"
                           z3="4.23682"
                           zFract="0.19067597"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0096"
                           xFract="-0.00113744"
                           y3="2.11251"
                           yFract="0.25029739"
                           z3="4.1283"
                           zFract="0.18579208"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10152"
                           xFract="0.24899526"
                           y3="4.21265"
                           yFract="0.49912915"
                           z3="4.21367"
                           zFract="0.18963411"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.0863"
                           xFract="0.24719194"
                           y3="2.14936"
                           yFract="0.25466351"
                           z3="6.39144"
                           zFract="0.28764356"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34187"
                           xFract="0.7514064"
                           y3="0.03795"
                           yFract="0.00449645"
                           z3="8.49882"
                           zFract="0.38248515"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20532"
                           xFract="0.49826066"
                           y3="6.33236"
                           yFract="0.75027962"
                           z3="4.30422"
                           zFract="0.19370927"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10441"
                           xFract="0.24933768"
                           y3="0.0215"
                           yFract="0.00254739"
                           z3="4.23956"
                           zFract="0.19079928"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30055"
                           xFract="0.74651066"
                           y3="4.1998"
                           yFract="0.49760664"
                           z3="4.23269"
                           zFract="0.1904901"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20356"
                           xFract="0.49805213"
                           y3="6.34366"
                           yFract="0.75161848"
                           z3="8.49545"
                           zFract="0.38233348"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03355"
                           xFract="0.00397512"
                           y3="2.0453"
                           yFract="0.24233412"
                           z3="8.68356"
                           zFract="0.39079928"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03357"
                           xFract="-0.00397749"
                           y3="6.34979"
                           yFract="0.75234479"
                           z3="4.2518"
                           zFract="0.19135014"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34129"
                           xFract="0.75133768"
                           y3="6.32004"
                           yFract="0.74881991"
                           z3="6.42822"
                           zFract="0.28929883"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.16806"
                           xFract="0.25687915"
                           y3="4.18319"
                           yFract="0.49563863"
                           z3="8.7400"
                           zFract="0.39333933"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20113"
                           xFract="0.49776422"
                           y3="2.10997"
                           yFract="0.24999645"
                           z3="8.67191"
                           zFract="0.39027498"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34157"
                           xFract="0.75137085"
                           y3="2.12281"
                           yFract="0.25151777"
                           z3="6.40171"
                           zFract="0.28810576"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.25947"
                           xFract="0.74164336"
                           y3="4.20668"
                           yFract="0.4984218"
                           z3="8.51109"
                           zFract="0.38303735"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01466"
                           xFract="-0.00173697"
                           y3="0.02601"
                           yFract="0.00308175"
                           z3="6.39026"
                           zFract="0.28759046"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20992"
                           xFract="0.49880569"
                           y3="0.05801"
                           yFract="0.00687322"
                           z3="6.4282"
                           zFract="0.28929793"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00678"
                           xFract="0.00080332"
                           y3="4.21859"
                           yFract="0.49983294"
                           z3="6.20957"
                           zFract="0.2794586"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07844"
                           xFract="0.24626066"
                           y3="6.29424"
                           yFract="0.74576303"
                           z3="6.43444"
                           zFract="0.28957876"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.16894"
                           xFract="0.49395024"
                           y3="4.17936"
                           yFract="0.49518483"
                           z3="6.41213"
                           zFract="0.28857471"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29565"
                           xFract="0.74593009"
                           y3="0.00554"
                           yFract="0.0006564"
                           z3="4.28339"
                           zFract="0.19277183"/>
                     <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="-0.00214"
                           xFract="-0.00025355"
                           y3="2.11197"
                           yFract="0.25023341"
                           z3="6.09135"
                           zFract="0.27413816"/>
                     <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="2.07545"
                           xFract="0.2459064"
                           y3="0.04116"
                           yFract="0.00487678"
                           z3="6.37589"
                           zFract="0.28694374"/>
                     <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="0.02291"
                           xFract="0.00271445"
                           y3="0.16177"
                           yFract="0.01916706"
                           z3="4.14707"
                           zFract="0.18663681"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04628"
                           xFract="0.00548341"
                           y3="-0.06753"
                           yFract="-0.00800118"
                           z3="8.52636"
                           zFract="0.38372457"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25749882"
                           y3="2.10976"
                           yFract="0.24997156"
                           z3="4.22803"
                           zFract="0.19028038"/>
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                           x3="1.98757"
                           xFract="0.23549408"
                           y3="2.02568"
                           yFract="0.24000948"
                           z3="8.48325"
                           zFract="0.38178443"/>
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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="4.20094"
                           xFract="0.49774171"
                           y3="2.13647"
                           yFract="0.25313626"
                           z3="6.24416"
                           zFract="0.2810153"/>
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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="6.34432"
                           xFract="0.75169668"
                           y3="-0.0085"
                           yFract="-0.00100711"
                           z3="6.4439"
                           zFract="0.2900045"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49415166"
                           y3="-0.02691"
                           yFract="-0.00318839"
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                           zFract="0.19382493"/>
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                           xFract="0.49677251"
                           y3="0.04678"
                           yFract="0.00554265"
                           z3="8.57801"
                           zFract="0.38604905"/>
                     <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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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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.39">
                  <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="0.04762"
                           xFract="0.00564218"
                           y3="4.29715"
                           yFract="0.509141"
                           z3="10.06871"
                           zFract="0.45313726"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09882"
                           xFract="0.24867536"
                           y3="0.0158"
                           yFract="0.00187204"
                           z3="8.47476"
                           zFract="0.38140234"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="-0.00102"
                           xFract="-0.00012085"
                           y3="6.3987"
                           yFract="0.75813981"
                           z3="8.60709"
                           zFract="0.38735779"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.19956"
                           xFract="0.4975782"
                           y3="2.10148"
                           yFract="0.24899052"
                           z3="4.23656"
                           zFract="0.19066427"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0099"
                           xFract="-0.00117299"
                           y3="2.11085"
                           yFract="0.25010071"
                           z3="4.13315"
                           zFract="0.18601035"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1022"
                           xFract="0.24907583"
                           y3="4.2137"
                           yFract="0.49925355"
                           z3="4.21512"
                           zFract="0.18969937"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08453"
                           xFract="0.24698223"
                           y3="2.14866"
                           yFract="0.25458057"
                           z3="6.39308"
                           zFract="0.28771737"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34191"
                           xFract="0.75141114"
                           y3="0.03731"
                           yFract="0.00442062"
                           z3="8.50138"
                           zFract="0.38260036"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20644"
                           xFract="0.49839336"
                           y3="6.33126"
                           yFract="0.75014929"
                           z3="4.30476"
                           zFract="0.19373357"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1027"
                           xFract="0.24913507"
                           y3="0.02079"
                           yFract="0.00246327"
                           z3="4.24157"
                           zFract="0.19088974"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30088"
                           xFract="0.74654976"
                           y3="4.19989"
                           yFract="0.4976173"
                           z3="4.23397"
                           zFract="0.1905477"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20347"
                           xFract="0.49804147"
                           y3="6.34466"
                           yFract="0.75173697"
                           z3="8.49669"
                           zFract="0.38238929"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03235"
                           xFract="0.00383294"
                           y3="2.04637"
                           yFract="0.2424609"
                           z3="8.68696"
                           zFract="0.3909523"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03289"
                           xFract="-0.00389692"
                           y3="6.34961"
                           yFract="0.75232346"
                           z3="4.2534"
                           zFract="0.19142214"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34211"
                           xFract="0.75143483"
                           y3="6.32062"
                           yFract="0.74888863"
                           z3="6.42985"
                           zFract="0.28937219"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.16781"
                           xFract="0.25684953"
                           y3="4.18404"
                           yFract="0.49573934"
                           z3="8.74646"
                           zFract="0.39363006"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20176"
                           xFract="0.49783886"
                           y3="2.1104"
                           yFract="0.25004739"
                           z3="8.67347"
                           zFract="0.39034518"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.34062"
                           xFract="0.75125829"
                           y3="2.12247"
                           yFract="0.25147749"
                           z3="6.40479"
                           zFract="0.28824437"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.25814"
                           xFract="0.74148578"
                           y3="4.20697"
                           yFract="0.49845616"
                           z3="8.51553"
                           zFract="0.38323717"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01442"
                           xFract="-0.00170853"
                           y3="0.02542"
                           yFract="0.00301185"
                           z3="6.39259"
                           zFract="0.28769532"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20948"
                           xFract="0.49875355"
                           y3="0.05638"
                           yFract="0.00668009"
                           z3="6.43066"
                           zFract="0.28940864"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00734"
                           xFract="0.00086967"
                           y3="4.2182"
                           yFract="0.49978673"
                           z3="6.2119"
                           zFract="0.27956346"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07667"
                           xFract="0.24605095"
                           y3="6.29429"
                           yFract="0.74576896"
                           z3="6.4379"
                           zFract="0.28973447"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.16933"
                           xFract="0.49399645"
                           y3="4.18122"
                           yFract="0.49540521"
                           z3="6.41449"
                           zFract="0.28868092"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29749"
                           xFract="0.7461481"
                           y3="0.00555"
                           yFract="0.00065758"
                           z3="4.28428"
                           zFract="0.19281188"/>
                     <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="-0.0028"
                           xFract="-0.00033175"
                           y3="2.11263"
                           yFract="0.25031161"
                           z3="6.09488"
                           zFract="0.27429703"/>
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                           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="2.07469"
                           xFract="0.24581635"
                           y3="0.04084"
                           yFract="0.00483886"
                           z3="6.37916"
                           zFract="0.28709091"/>
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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="0.02248"
                           xFract="0.00266351"
                           y3="0.15884"
                           yFract="0.01881991"
                           z3="4.14685"
                           zFract="0.18662691"/>
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                           xFract="0.00551659"
                           y3="-0.06435"
                           yFract="-0.00762441"
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                           zFract="0.38389109"/>
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                           xFract="0.2500"
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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.40">
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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="0.00595261"
                           y3="4.30053"
                           yFract="0.50954147"
                           z3="10.07357"
                           zFract="0.45335599"/>
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                           xFract="0.24873697"
                           y3="0.01675"
                           yFract="0.0019846"
                           z3="8.47809"
                           zFract="0.38155221"/>
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                           x3="-0.00067"
                           xFract="-0.00007938"
                           y3="6.3983"
                           yFract="0.75809242"
                           z3="8.60998"
                           zFract="0.38748785"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.19916"
                           xFract="0.49753081"
                           y3="2.10204"
                           yFract="0.24905687"
                           z3="4.23587"
                           zFract="0.19063321"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00992"
                           xFract="-0.00117536"
                           y3="2.10938"
                           yFract="0.24992654"
                           z3="4.13772"
                           zFract="0.18621602"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10276"
                           xFract="0.24914218"
                           y3="4.21454"
                           yFract="0.49935308"
                           z3="4.21609"
                           zFract="0.18974302"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08323"
                           xFract="0.2468282"
                           y3="2.14822"
                           yFract="0.25452844"
                           z3="6.39409"
                           zFract="0.28776283"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34245"
                           xFract="0.75147512"
                           y3="0.0370"
                           yFract="0.00438389"
                           z3="8.50341"
                           zFract="0.38269172"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20728"
                           xFract="0.49849289"
                           y3="6.33087"
                           yFract="0.75010308"
                           z3="4.30485"
                           zFract="0.19373762"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10172"
                           xFract="0.24901896"
                           y3="0.02003"
                           yFract="0.00237322"
                           z3="4.24249"
                           zFract="0.19093114"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30114"
                           xFract="0.74658057"
                           y3="4.19993"
                           yFract="0.49762204"
                           z3="4.23494"
                           zFract="0.19059136"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20304"
                           xFract="0.49799052"
                           y3="6.34516"
                           yFract="0.75179621"
                           z3="8.49741"
                           zFract="0.38242169"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.03122"
                           xFract="0.00369905"
                           y3="2.04736"
                           yFract="0.2425782"
                           z3="8.68965"
                           zFract="0.39107336"/>
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                           id="a23"
                           x3="-0.03223"
                           xFract="-0.00381872"
                           y3="6.34974"
                           yFract="0.75233886"
                           z3="4.25441"
                           zFract="0.1914676"/>
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                           id="a24"
                           x3="6.34284"
                           xFract="0.75152133"
                           y3="6.32115"
                           yFract="0.74895142"
                           z3="6.43102"
                           zFract="0.28942484"/>
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                           x3="2.16726"
                           xFract="0.25678436"
                           y3="4.18511"
                           yFract="0.49586611"
                           z3="8.75093"
                           zFract="0.39383123"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20244"
                           xFract="0.49791943"
                           y3="2.11074"
                           yFract="0.25008768"
                           z3="8.67523"
                           zFract="0.39042439"/>
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                           id="a30"
                           x3="6.33999"
                           xFract="0.75118365"
                           y3="2.12206"
                           yFract="0.25142891"
                           z3="6.4070"
                           zFract="0.28834383"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.25756"
                           xFract="0.74141706"
                           y3="4.20708"
                           yFract="0.49846919"
                           z3="8.51859"
                           zFract="0.38337489"/>
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                           id="a33"
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                           xFract="-0.00165521"
                           y3="0.02494"
                           yFract="0.00295498"
                           z3="6.3948"
                           zFract="0.28779478"/>
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                           xFract="0.49872156"
                           y3="0.05555"
                           yFract="0.00658175"
                           z3="6.43228"
                           zFract="0.28948155"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00808"
                           xFract="0.00095735"
                           y3="4.21754"
                           yFract="0.49970853"
                           z3="6.21316"
                           zFract="0.27962016"/>
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                           x3="2.07535"
                           xFract="0.24589455"
                           y3="6.29448"
                           yFract="0.74579147"
                           z3="6.44083"
                           zFract="0.28986634"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.4940391"
                           y3="4.18272"
                           yFract="0.49558294"
                           z3="6.41608"
                           zFract="0.28875248"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.29869"
                           xFract="0.74629028"
                           y3="0.00558"
                           yFract="0.00066114"
                           z3="4.2848"
                           zFract="0.19283528"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.0034"
                           xFract="-0.00040284"
                           y3="2.11348"
                           yFract="0.25041232"
                           z3="6.09669"
                           zFract="0.27437849"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24575829"
                           y3="0.04057"
                           yFract="0.00480687"
                           z3="6.38126"
                           zFract="0.28718542"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
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                     <bond atomRefs2="a21 a37" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a47" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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="0.05659"
                           xFract="0.00670498"
                           y3="4.30836"
                           yFract="0.51046919"
                           z3="10.08344"
                           zFract="0.45380018"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09985"
                           xFract="0.24879739"
                           y3="0.01816"
                           yFract="0.00215166"
                           z3="8.48586"
                           zFract="0.38190189"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00032"
                           xFract="0.00003791"
                           y3="6.39823"
                           yFract="0.75808412"
                           z3="8.61622"
                           zFract="0.38776868"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.19905"
                           xFract="0.49751777"
                           y3="2.10285"
                           yFract="0.24915284"
                           z3="4.23492"
                           zFract="0.19059046"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00984"
                           xFract="-0.00116588"
                           y3="2.10766"
                           yFract="0.24972275"
                           z3="4.1463"
                           zFract="0.18660216"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10399"
                           xFract="0.24928791"
                           y3="4.21649"
                           yFract="0.49958412"
                           z3="4.21821"
                           zFract="0.18983843"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08109"
                           xFract="0.24657464"
                           y3="2.14748"
                           yFract="0.25444076"
                           z3="6.39685"
                           zFract="0.28788704"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34423"
                           xFract="0.75168602"
                           y3="0.03625"
                           yFract="0.00429502"
                           z3="8.50846"
                           zFract="0.38291899"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20907"
                           xFract="0.49870498"
                           y3="6.3307"
                           yFract="0.75008294"
                           z3="4.30503"
                           zFract="0.19374572"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1003"
                           xFract="0.24885071"
                           y3="0.01805"
                           yFract="0.00213863"
                           z3="4.24395"
                           zFract="0.19099685"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30187"
                           xFract="0.74666706"
                           y3="4.19994"
                           yFract="0.49762322"
                           z3="4.23735"
                           zFract="0.19069982"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20188"
                           xFract="0.49785308"
                           y3="6.34587"
                           yFract="0.75188033"
                           z3="8.49918"
                           zFract="0.38250135"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02884"
                           xFract="0.00341706"
                           y3="2.0500"
                           yFract="0.242891"
                           z3="8.69646"
                           zFract="0.39137984"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03077"
                           xFract="-0.00364573"
                           y3="6.35014"
                           yFract="0.75238626"
                           z3="4.25645"
                           zFract="0.19155941"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34456"
                           xFract="0.75172512"
                           y3="6.32221"
                           yFract="0.74907701"
                           z3="6.43401"
                           zFract="0.28955941"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.16691"
                           xFract="0.25674289"
                           y3="4.18799"
                           yFract="0.49620735"
                           z3="8.76101"
                           zFract="0.39428488"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20408"
                           xFract="0.49811374"
                           y3="2.11171"
                           yFract="0.25020261"
                           z3="8.67987"
                           zFract="0.39063321"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33819"
                           xFract="0.75097038"
                           y3="2.12123"
                           yFract="0.25133057"
                           z3="6.4121"
                           zFract="0.28857336"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.25652"
                           xFract="0.74129384"
                           y3="4.20787"
                           yFract="0.4985628"
                           z3="8.52543"
                           zFract="0.38368272"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01293"
                           xFract="-0.00153199"
                           y3="0.02366"
                           yFract="0.00280332"
                           z3="6.40103"
                           zFract="0.28807516"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20873"
                           xFract="0.49866469"
                           y3="0.0543"
                           yFract="0.00643365"
                           z3="6.43546"
                           zFract="0.28962466"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0093"
                           xFract="0.0011019"
                           y3="4.21596"
                           yFract="0.49952133"
                           z3="6.21579"
                           zFract="0.27973852"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07272"
                           xFract="0.24558294"
                           y3="6.2948"
                           yFract="0.74582938"
                           z3="6.44816"
                           zFract="0.29019622"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.17048"
                           xFract="0.4941327"
                           y3="4.18574"
                           yFract="0.49594076"
                           z3="6.41966"
                           zFract="0.28891359"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30069"
                           xFract="0.74652725"
                           y3="0.00565"
                           yFract="0.00066943"
                           z3="4.28604"
                           zFract="0.19289109"/>
                     <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="-0.00492"
                           xFract="-0.00058294"
                           y3="2.11516"
                           yFract="0.25061137"
                           z3="6.10119"
                           zFract="0.27458101"/>
                     <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="2.07283"
                           xFract="0.24559597"
                           y3="0.04004"
                           yFract="0.00474408"
                           z3="6.38574"
                           zFract="0.28738704"/>
                     <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="0.0192"
                           xFract="0.00227488"
                           y3="0.15238"
                           yFract="0.0180545"
                           z3="4.1479"
                           zFract="0.18667417"/>
                     <atom elementType="O"
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                           x3="0.04686"
                           xFract="0.00555213"
                           y3="-0.0550"
                           yFract="-0.00651659"
                           z3="8.5403"
                           zFract="0.38435194"/>
                     <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="0.25684716"
                           y3="2.11035"
                           yFract="0.25004147"
                           z3="4.22486"
                           zFract="0.19013771"/>
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                           xFract="0.23611967"
                           y3="2.02445"
                           yFract="0.23986374"
                           z3="8.50018"
                           zFract="0.38254635"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49798697"
                           y3="2.13628"
                           yFract="0.25311374"
                           z3="6.2544"
                           zFract="0.28147615"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75178555"
                           y3="-0.01033"
                           yFract="-0.00122393"
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                           zFract="0.29035194"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49424645"
                           y3="-0.0300"
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                           zFract="0.19393834"/>
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                           xFract="0.49621564"
                           y3="0.0389"
                           yFract="0.004609"
                           z3="8.57685"
                           zFract="0.38599685"/>
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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="6.26344"
                           xFract="0.74211374"
                           y3="2.1204"
                           yFract="0.25123223"
                           z3="4.1800"
                           zFract="0.18811881"/>
                     <atom elementType="O"
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                           x3="6.48969"
                           xFract="0.76892062"
                           y3="2.15505"
                           yFract="0.25533768"
                           z3="8.64786"
                           zFract="0.38919262"/>
                     <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"/>
                     <atom elementType="O"
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                           x3="-0.02703"
                           xFract="-0.00320261"
                           y3="6.28699"
                           yFract="0.74490403"
                           z3="6.52997"
                           zFract="0.29387804"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.04252"
                           xFract="0.24200474"
                           y3="4.20106"
                           yFract="0.49775592"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.43">
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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="2.14749"
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                           y3="0.01584"
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                           z3="4.23977"
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                           y3="6.32278"
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                           y3="2.11294"
                           yFract="0.25034834"
                           z3="8.6851"
                           zFract="0.39086859"/>
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                           y3="2.12072"
                           yFract="0.25127014"
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                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
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                     <bond atomRefs2="a40 a76" 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"/>
                  </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>
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                           id="a1"
                           x3="0.06535"
                           xFract="0.00774289"
                           y3="4.31837"
                           yFract="0.51165521"
                           z3="10.0974"
                           zFract="0.45442844"/>
                     <atom elementType="Ni"
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                           x3="2.09803"
                           xFract="0.24858175"
                           y3="0.01739"
                           yFract="0.00206043"
                           z3="8.4959"
                           zFract="0.38235374"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00188"
                           xFract="0.00022275"
                           y3="6.40202"
                           yFract="0.75853318"
                           z3="8.62308"
                           zFract="0.38807741"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20191"
                           xFract="0.49785664"
                           y3="2.10195"
                           yFract="0.24904621"
                           z3="4.23732"
                           zFract="0.19069847"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00946"
                           xFract="-0.00112085"
                           y3="2.11111"
                           yFract="0.25013152"
                           z3="4.14848"
                           zFract="0.18670027"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10551"
                           xFract="0.24946801"
                           y3="4.21863"
                           yFract="0.49983768"
                           z3="4.22077"
                           zFract="0.18995365"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08227"
                           xFract="0.24671445"
                           y3="2.14769"
                           yFract="0.25446564"
                           z3="6.40305"
                           zFract="0.28816607"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34789"
                           xFract="0.75211967"
                           y3="0.03493"
                           yFract="0.00413863"
                           z3="8.5167"
                           zFract="0.38328983"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21064"
                           xFract="0.498891"
                           y3="6.33314"
                           yFract="0.75037204"
                           z3="4.3058"
                           zFract="0.19378038"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10164"
                           xFract="0.24900948"
                           y3="0.01505"
                           yFract="0.00178318"
                           z3="4.24356"
                           zFract="0.1909793"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30295"
                           xFract="0.74679502"
                           y3="4.20001"
                           yFract="0.49763152"
                           z3="4.24119"
                           zFract="0.19087264"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2004"
                           xFract="0.49767773"
                           y3="6.34518"
                           yFract="0.75179858"
                           z3="8.50253"
                           zFract="0.38265212"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02735"
                           xFract="0.00324052"
                           y3="2.05516"
                           yFract="0.24350237"
                           z3="8.70814"
                           zFract="0.39190549"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.02972"
                           xFract="-0.00352133"
                           y3="6.35122"
                           yFract="0.75251422"
                           z3="4.25777"
                           zFract="0.19161881"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34642"
                           xFract="0.7519455"
                           y3="6.32267"
                           yFract="0.74913152"
                           z3="6.4393"
                           zFract="0.28979748"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17052"
                           xFract="0.25717062"
                           y3="4.19332"
                           yFract="0.49683886"
                           z3="8.77313"
                           zFract="0.39483033"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20606"
                           xFract="0.49834834"
                           y3="2.11373"
                           yFract="0.25044194"
                           z3="8.68845"
                           zFract="0.39101935"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33441"
                           xFract="0.75052251"
                           y3="2.12065"
                           yFract="0.25126185"
                           z3="6.4187"
                           zFract="0.28887039"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.25633"
                           xFract="0.74127133"
                           y3="4.21208"
                           yFract="0.49906161"
                           z3="8.53343"
                           zFract="0.38404275"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01181"
                           xFract="-0.00139929"
                           y3="0.02174"
                           yFract="0.00257583"
                           z3="6.41347"
                           zFract="0.28863501"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20865"
                           xFract="0.49865521"
                           y3="0.05533"
                           yFract="0.00655569"
                           z3="6.43755"
                           zFract="0.28971872"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00825"
                           xFract="0.00097749"
                           y3="4.21381"
                           yFract="0.49926659"
                           z3="6.21896"
                           zFract="0.27988119"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0717"
                           xFract="0.24546209"
                           y3="6.29443"
                           yFract="0.74578555"
                           z3="6.45963"
                           zFract="0.29071242"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.1710"
                           xFract="0.49419431"
                           y3="4.18714"
                           yFract="0.49610664"
                           z3="6.42393"
                           zFract="0.28910576"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30016"
                           xFract="0.74646445"
                           y3="0.00567"
                           yFract="0.0006718"
                           z3="4.28814"
                           zFract="0.1929856"/>
                     <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="-0.00733"
                           xFract="-0.00086848"
                           y3="2.11588"
                           yFract="0.25069668"
                           z3="6.10861"
                           zFract="0.27491494"/>
                     <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="2.06982"
                           xFract="0.24523934"
                           y3="0.03991"
                           yFract="0.00472867"
                           z3="6.3901"
                           zFract="0.28758326"/>
                     <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="0.01521"
                           xFract="0.00180213"
                           y3="0.14775"
                           yFract="0.01750592"
                           z3="4.15397"
                           zFract="0.18694734"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04714"
                           xFract="0.00558531"
                           y3="-0.04765"
                           yFract="-0.00564573"
                           z3="8.55177"
                           zFract="0.38486814"/>
                     <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="2.16563"
                           xFract="0.25659123"
                           y3="2.11029"
                           yFract="0.25003436"
                           z3="4.22528"
                           zFract="0.19015662"/>
                     <atom elementType="O"
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                           x3="1.99427"
                           xFract="0.23628791"
                           y3="2.02676"
                           yFract="0.24013744"
                           z3="8.51364"
                           zFract="0.38315212"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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.47">
                  <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="0.07076"
                           xFract="0.00838389"
                           y3="4.32392"
                           yFract="0.5123128"
                           z3="10.1040"
                           zFract="0.45472547"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09672"
                           xFract="0.24842654"
                           y3="0.01757"
                           yFract="0.00208175"
                           z3="8.50049"
                           zFract="0.38256031"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00186"
                           xFract="0.00022038"
                           y3="6.4067"
                           yFract="0.75908768"
                           z3="8.6278"
                           zFract="0.38828983"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2038"
                           xFract="0.49808057"
                           y3="2.10073"
                           yFract="0.24890166"
                           z3="4.24201"
                           zFract="0.19090954"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00945"
                           xFract="-0.00111967"
                           y3="2.11243"
                           yFract="0.25028791"
                           z3="4.1452"
                           zFract="0.18655266"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10628"
                           xFract="0.24955924"
                           y3="4.21855"
                           yFract="0.4998282"
                           z3="4.22259"
                           zFract="0.19003555"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08534"
                           xFract="0.2470782"
                           y3="2.14819"
                           yFract="0.25452488"
                           z3="6.40975"
                           zFract="0.2884676"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34868"
                           xFract="0.75221327"
                           y3="0.03386"
                           yFract="0.00401185"
                           z3="8.52234"
                           zFract="0.38354365"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2105"
                           xFract="0.49887441"
                           y3="6.33482"
                           yFract="0.75057109"
                           z3="4.30822"
                           zFract="0.19388929"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1029"
                           xFract="0.24915877"
                           y3="0.01465"
                           yFract="0.00173578"
                           z3="4.2435"
                           zFract="0.1909766"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30253"
                           xFract="0.74674526"
                           y3="4.2007"
                           yFract="0.49771327"
                           z3="4.2436"
                           zFract="0.1909811"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20109"
                           xFract="0.49775948"
                           y3="6.34488"
                           yFract="0.75176303"
                           z3="8.50641"
                           zFract="0.38282673"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02839"
                           xFract="0.00336374"
                           y3="2.05981"
                           yFract="0.24405332"
                           z3="8.71686"
                           zFract="0.39229793"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03071"
                           xFract="-0.00363863"
                           y3="6.35249"
                           yFract="0.75266469"
                           z3="4.25782"
                           zFract="0.19162106"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34611"
                           xFract="0.75190877"
                           y3="6.32196"
                           yFract="0.74904739"
                           z3="6.44341"
                           zFract="0.28998245"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17488"
                           xFract="0.2576872"
                           y3="4.19675"
                           yFract="0.49724526"
                           z3="8.77963"
                           zFract="0.39512286"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20613"
                           xFract="0.49835664"
                           y3="2.1152"
                           yFract="0.25061611"
                           z3="8.69518"
                           zFract="0.39132223"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33225"
                           xFract="0.75026659"
                           y3="2.12075"
                           yFract="0.2512737"
                           z3="6.42238"
                           zFract="0.289036"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.25695"
                           xFract="0.74134479"
                           y3="4.21777"
                           yFract="0.49973578"
                           z3="8.53754"
                           zFract="0.38422772"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01182"
                           xFract="-0.00140047"
                           y3="0.02189"
                           yFract="0.0025936"
                           z3="6.42182"
                           zFract="0.2890108"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2087"
                           xFract="0.49866114"
                           y3="0.0566"
                           yFract="0.00670616"
                           z3="6.43891"
                           zFract="0.28977993"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00558"
                           xFract="0.00066114"
                           y3="4.21283"
                           yFract="0.49915047"
                           z3="6.2226"
                           zFract="0.280045"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07372"
                           xFract="0.24570142"
                           y3="6.2930"
                           yFract="0.74561611"
                           z3="6.4660"
                           zFract="0.2909991"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.17047"
                           xFract="0.49413152"
                           y3="4.1853"
                           yFract="0.49588863"
                           z3="6.42604"
                           zFract="0.28920072"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29859"
                           xFract="0.74627844"
                           y3="0.00532"
                           yFract="0.00063033"
                           z3="4.29049"
                           zFract="0.19309136"/>
                     <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="2.11502"
                           yFract="0.25059479"
                           z3="6.11374"
                           zFract="0.27514581"/>
                     <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="2.06706"
                           xFract="0.24491232"
                           y3="0.04041"
                           yFract="0.00478791"
                           z3="6.39258"
                           zFract="0.28769487"/>
                     <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="0.01415"
                           xFract="0.00167654"
                           y3="0.14827"
                           yFract="0.01756754"
                           z3="4.15954"
                           zFract="0.18719802"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04733"
                           xFract="0.00560782"
                           y3="-0.04553"
                           yFract="-0.00539455"
                           z3="8.55999"
                           zFract="0.38523807"/>
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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="0.25657701"
                           y3="2.1094"
                           yFract="0.24992891"
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                           zFract="0.19026508"/>
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                           xFract="0.23628791"
                           y3="2.02967"
                           yFract="0.24048223"
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                           zFract="0.3835117"/>
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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="0.49811137"
                           y3="2.13337"
                           yFract="0.25276896"
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                           zFract="0.28161476"/>
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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="0.2500"
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                           yFract="0.49758531"
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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.48">
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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="0.00845853"
                           y3="4.32442"
                           yFract="0.51237204"
                           z3="10.10461"
                           zFract="0.45475293"/>
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                           xFract="0.24844787"
                           y3="0.01843"
                           yFract="0.00218365"
                           z3="8.50067"
                           zFract="0.38256841"/>
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                           x3="0.00173"
                           xFract="0.00020498"
                           y3="6.40689"
                           yFract="0.75911019"
                           z3="8.62917"
                           zFract="0.38835149"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20325"
                           xFract="0.4980154"
                           y3="2.10086"
                           yFract="0.24891706"
                           z3="4.24222"
                           zFract="0.19091899"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00946"
                           xFract="-0.00112085"
                           y3="2.11132"
                           yFract="0.2501564"
                           z3="4.14673"
                           zFract="0.18662151"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10612"
                           xFract="0.24954028"
                           y3="4.21809"
                           yFract="0.4997737"
                           z3="4.22301"
                           zFract="0.19005446"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08516"
                           xFract="0.24705687"
                           y3="2.14818"
                           yFract="0.2545237"
                           z3="6.4111"
                           zFract="0.28852835"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34807"
                           xFract="0.752141"
                           y3="0.03391"
                           yFract="0.00401777"
                           z3="8.52311"
                           zFract="0.38357831"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.21028"
                           xFract="0.49884834"
                           y3="6.33452"
                           yFract="0.75053555"
                           z3="4.30918"
                           zFract="0.19393249"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10239"
                           xFract="0.24909834"
                           y3="0.01509"
                           yFract="0.00178791"
                           z3="4.24429"
                           zFract="0.19101215"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="6.30218"
                           xFract="0.74670379"
                           y3="4.20111"
                           yFract="0.49776185"
                           z3="4.24365"
                           zFract="0.19098335"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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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                           xFract="0.4978282"
                           y3="6.34542"
                           yFract="0.75182701"
                           z3="8.50755"
                           zFract="0.38287804"/>
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                           x3="0.02832"
                           xFract="0.00335545"
                           y3="2.06066"
                           yFract="0.24415403"
                           z3="8.71817"
                           zFract="0.39235689"/>
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                           x3="-0.03102"
                           xFract="-0.00367536"
                           y3="6.35283"
                           yFract="0.75270498"
                           z3="4.25799"
                           zFract="0.19162871"/>
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                           id="a24"
                           x3="6.34573"
                           xFract="0.75186374"
                           y3="6.32189"
                           yFract="0.7490391"
                           z3="6.44396"
                           zFract="0.2900072"/>
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                           x3="2.17458"
                           xFract="0.25765166"
                           y3="4.19721"
                           yFract="0.49729976"
                           z3="8.78056"
                           zFract="0.39516472"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20589"
                           xFract="0.4983282"
                           y3="2.11545"
                           yFract="0.25064573"
                           z3="8.69657"
                           zFract="0.39138479"/>
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                           id="a30"
                           x3="6.33267"
                           xFract="0.75031635"
                           y3="2.12071"
                           yFract="0.25126896"
                           z3="6.4229"
                           zFract="0.28905941"/>
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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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                           id="a32"
                           x3="6.2573"
                           xFract="0.74138626"
                           y3="4.21871"
                           yFract="0.49984716"
                           z3="8.53818"
                           zFract="0.38425653"/>
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                           xFract="-0.00140166"
                           y3="0.0225"
                           yFract="0.00266588"
                           z3="6.42238"
                           zFract="0.289036"/>
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                           xFract="0.4986564"
                           y3="0.05635"
                           yFract="0.00667654"
                           z3="6.4399"
                           zFract="0.28982448"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00067654"
                           y3="4.21265"
                           yFract="0.49912915"
                           z3="6.22333"
                           zFract="0.28007786"/>
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                           xFract="0.24573104"
                           y3="6.29266"
                           yFract="0.74557583"
                           z3="6.46628"
                           zFract="0.2910117"/>
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                           xFract="0.7500"
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                     <bond atomRefs2="a37 a70" order="S"/>
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                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
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                     <bond atomRefs2="a38 a56" order="S"/>
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                     <bond atomRefs2="a40 a76" order="S"/>
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                     <bond atomRefs2="a41 a60" 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.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>
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                           id="a1"
                           x3="0.07341"
                           xFract="0.00869787"
                           y3="4.32606"
                           yFract="0.51256635"
                           z3="10.10811"
                           zFract="0.45491044"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09751"
                           xFract="0.24852014"
                           y3="0.02141"
                           yFract="0.00253673"
                           z3="8.50134"
                           zFract="0.38259856"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0013"
                           xFract="0.00015403"
                           y3="6.40749"
                           yFract="0.75918128"
                           z3="8.63405"
                           zFract="0.38857111"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2013"
                           xFract="0.49778436"
                           y3="2.1013"
                           yFract="0.24896919"
                           z3="4.24285"
                           zFract="0.19094734"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00953"
                           xFract="-0.00112915"
                           y3="2.10778"
                           yFract="0.24973697"
                           z3="4.15181"
                           zFract="0.18685014"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10549"
                           xFract="0.24946564"
                           y3="4.21646"
                           yFract="0.49958057"
                           z3="4.2244"
                           zFract="0.19011701"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08445"
                           xFract="0.24697275"
                           y3="2.14817"
                           yFract="0.25452251"
                           z3="6.41575"
                           zFract="0.28873762"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34592"
                           xFract="0.75188626"
                           y3="0.03419"
                           yFract="0.00405095"
                           z3="8.52583"
                           zFract="0.38370072"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20946"
                           xFract="0.49875118"
                           y3="6.33349"
                           yFract="0.75041351"
                           z3="4.31255"
                           zFract="0.19408416"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10064"
                           xFract="0.248891"
                           y3="0.0166"
                           yFract="0.00196682"
                           z3="4.24712"
                           zFract="0.19113951"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30103"
                           xFract="0.74656754"
                           y3="4.20251"
                           yFract="0.49792773"
                           z3="4.24377"
                           zFract="0.19098875"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20363"
                           xFract="0.49806043"
                           y3="6.34732"
                           yFract="0.75205213"
                           z3="8.51162"
                           zFract="0.38306121"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02802"
                           xFract="0.00331991"
                           y3="2.06356"
                           yFract="0.24449763"
                           z3="8.72275"
                           zFract="0.39256301"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03206"
                           xFract="-0.00379858"
                           y3="6.35395"
                           yFract="0.75283768"
                           z3="4.25862"
                           zFract="0.19165707"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34451"
                           xFract="0.75171919"
                           y3="6.32164"
                           yFract="0.74900948"
                           z3="6.44588"
                           zFract="0.29009361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17354"
                           xFract="0.25752844"
                           y3="4.19884"
                           yFract="0.49749289"
                           z3="8.7838"
                           zFract="0.39531053"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20509"
                           xFract="0.49823341"
                           y3="2.11639"
                           yFract="0.25075711"
                           z3="8.7015"
                           zFract="0.39160666"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33414"
                           xFract="0.75049052"
                           y3="2.12062"
                           yFract="0.25125829"
                           z3="6.42471"
                           zFract="0.28914086"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.25852"
                           xFract="0.74153081"
                           y3="4.22191"
                           yFract="0.5002263"
                           z3="8.54042"
                           zFract="0.38435734"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01189"
                           xFract="-0.00140877"
                           y3="0.02457"
                           yFract="0.00291114"
                           z3="6.42433"
                           zFract="0.28912376"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20849"
                           xFract="0.49863626"
                           y3="0.05553"
                           yFract="0.00657938"
                           z3="6.44341"
                           zFract="0.28998245"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00619"
                           xFract="0.00073341"
                           y3="4.21213"
                           yFract="0.49906754"
                           z3="6.22574"
                           zFract="0.28018632"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07474"
                           xFract="0.24582227"
                           y3="6.29151"
                           yFract="0.74543957"
                           z3="6.46721"
                           zFract="0.29105356"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.16947"
                           xFract="0.49401303"
                           y3="4.18349"
                           yFract="0.49567417"
                           z3="6.42749"
                           zFract="0.28926598"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29946"
                           xFract="0.74638152"
                           y3="0.00421"
                           yFract="0.00049882"
                           z3="4.2936"
                           zFract="0.19323132"/>
                     <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="-0.01006"
                           xFract="-0.00119194"
                           y3="2.11609"
                           yFract="0.25072156"
                           z3="6.11299"
                           zFract="0.27511206"/>
                     <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="2.06601"
                           xFract="0.24478791"
                           y3="0.04172"
                           yFract="0.00494313"
                           z3="6.39617"
                           zFract="0.28785644"/>
                     <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="0.01591"
                           xFract="0.00188507"
                           y3="0.15231"
                           yFract="0.01804621"
                           z3="4.15893"
                           zFract="0.18717057"/>
                     <atom elementType="O"
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                           x3="0.04719"
                           xFract="0.00559123"
                           y3="-0.04529"
                           yFract="-0.00536611"
                           z3="8.5658"
                           zFract="0.38549955"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25682583"
                           y3="2.10839"
                           yFract="0.24980924"
                           z3="4.23025"
                           zFract="0.19038029"/>
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                           xFract="0.23643128"
                           y3="2.03141"
                           yFract="0.24068839"
                           z3="8.52411"
                           zFract="0.38362331"/>
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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="4.20448"
                           xFract="0.49816114"
                           y3="2.13519"
                           yFract="0.2529846"
                           z3="6.25811"
                           zFract="0.28164311"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75225118"
                           y3="-0.02066"
                           yFract="-0.00244787"
                           z3="6.46676"
                           zFract="0.2910333"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.49447512"
                           y3="-0.03126"
                           yFract="-0.00370379"
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                           zFract="0.19458911"/>
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                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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.52">
                  <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="0.07398"
                           xFract="0.0087654"
                           y3="4.32651"
                           yFract="0.51261967"
                           z3="10.11264"
                           zFract="0.45511431"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09767"
                           xFract="0.2485391"
                           y3="0.02272"
                           yFract="0.00269194"
                           z3="8.50183"
                           zFract="0.38262061"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00116"
                           xFract="0.00013744"
                           y3="6.40765"
                           yFract="0.75920024"
                           z3="8.63677"
                           zFract="0.38869352"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20041"
                           xFract="0.49767891"
                           y3="2.10145"
                           yFract="0.24898697"
                           z3="4.24293"
                           zFract="0.19095095"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00964"
                           xFract="-0.00114218"
                           y3="2.10745"
                           yFract="0.24969787"
                           z3="4.15303"
                           zFract="0.18690504"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10478"
                           xFract="0.24938152"
                           y3="4.21558"
                           yFract="0.4994763"
                           z3="4.2248"
                           zFract="0.19013501"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08399"
                           xFract="0.24691825"
                           y3="2.14829"
                           yFract="0.25453673"
                           z3="6.41795"
                           zFract="0.28883663"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34496"
                           xFract="0.75177251"
                           y3="0.03477"
                           yFract="0.00411967"
                           z3="8.52737"
                           zFract="0.38377003"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20889"
                           xFract="0.49868365"
                           y3="6.33308"
                           yFract="0.75036493"
                           z3="4.3142"
                           zFract="0.19415842"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09998"
                           xFract="0.2488128"
                           y3="0.01731"
                           yFract="0.00205095"
                           z3="4.24879"
                           zFract="0.19121467"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30077"
                           xFract="0.74653673"
                           y3="4.20304"
                           yFract="0.49799052"
                           z3="4.24361"
                           zFract="0.19098155"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2044"
                           xFract="0.49815166"
                           y3="6.34826"
                           yFract="0.75216351"
                           z3="8.51408"
                           zFract="0.38317192"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02769"
                           xFract="0.00328081"
                           y3="2.0647"
                           yFract="0.2446327"
                           z3="8.7251"
                           zFract="0.39266877"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03242"
                           xFract="-0.00384123"
                           y3="6.35433"
                           yFract="0.7528827"
                           z3="4.25914"
                           zFract="0.19168047"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3443"
                           xFract="0.75169431"
                           y3="6.32148"
                           yFract="0.74899052"
                           z3="6.44686"
                           zFract="0.29013771"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17319"
                           xFract="0.25748697"
                           y3="4.19975"
                           yFract="0.49760071"
                           z3="8.78539"
                           zFract="0.39538209"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20478"
                           xFract="0.49819668"
                           y3="2.11723"
                           yFract="0.25085664"
                           z3="8.70418"
                           zFract="0.39172727"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.3349"
                           xFract="0.75058057"
                           y3="2.12075"
                           yFract="0.2512737"
                           z3="6.42561"
                           zFract="0.28918137"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.25916"
                           xFract="0.74160664"
                           y3="4.22325"
                           yFract="0.50038507"
                           z3="8.54158"
                           zFract="0.38440954"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01206"
                           xFract="-0.00142891"
                           y3="0.02535"
                           yFract="0.00300355"
                           z3="6.42544"
                           zFract="0.28917372"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20842"
                           xFract="0.49862796"
                           y3="0.05535"
                           yFract="0.00655806"
                           z3="6.44528"
                           zFract="0.29006661"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00652"
                           xFract="0.00077251"
                           y3="4.21234"
                           yFract="0.49909242"
                           z3="6.22633"
                           zFract="0.28021287"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.0747"
                           xFract="0.24581754"
                           y3="6.29112"
                           yFract="0.74539336"
                           z3="6.46752"
                           zFract="0.29106751"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.16923"
                           xFract="0.4939846"
                           y3="4.18288"
                           yFract="0.4956019"
                           z3="6.4285"
                           zFract="0.28931143"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29973"
                           xFract="0.74641351"
                           y3="0.00384"
                           yFract="0.00045498"
                           z3="4.29485"
                           zFract="0.19328758"/>
                     <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="-0.01026"
                           xFract="-0.00121564"
                           y3="2.11647"
                           yFract="0.25076659"
                           z3="6.11302"
                           zFract="0.27511341"/>
                     <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="2.06569"
                           xFract="0.24475"
                           y3="0.04237"
                           yFract="0.00502014"
                           z3="6.39774"
                           zFract="0.28792709"/>
                     <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="0.01663"
                           xFract="0.00197038"
                           y3="0.15338"
                           yFract="0.01817299"
                           z3="4.15856"
                           zFract="0.18715392"/>
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                           id="a48"
                           x3="0.04705"
                           xFract="0.00557464"
                           y3="-0.04492"
                           yFract="-0.00532227"
                           z3="8.56791"
                           zFract="0.38559451"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24977488"
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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.53">
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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="0.00880095"
                           y3="4.32649"
                           yFract="0.5126173"
                           z3="10.11421"
                           zFract="0.45518497"/>
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                           xFract="0.24852488"
                           y3="0.02316"
                           yFract="0.00274408"
                           z3="8.50235"
                           zFract="0.38264401"/>
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                           x3="0.00118"
                           xFract="0.00013981"
                           y3="6.40778"
                           yFract="0.75921564"
                           z3="8.63842"
                           zFract="0.38876778"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.20015"
                           xFract="0.4976481"
                           y3="2.10141"
                           yFract="0.24898223"
                           z3="4.24285"
                           zFract="0.19094734"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00979"
                           xFract="-0.00115995"
                           y3="2.10892"
                           yFract="0.24987204"
                           z3="4.15197"
                           zFract="0.18685734"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10404"
                           xFract="0.24929384"
                           y3="4.21509"
                           yFract="0.49941825"
                           z3="4.22471"
                           zFract="0.19013096"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08373"
                           xFract="0.24688744"
                           y3="2.14854"
                           yFract="0.25456635"
                           z3="6.41896"
                           zFract="0.28888209"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34466"
                           xFract="0.75173697"
                           y3="0.03549"
                           yFract="0.00420498"
                           z3="8.52844"
                           zFract="0.38381818"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20845"
                           xFract="0.49863152"
                           y3="6.33307"
                           yFract="0.75036374"
                           z3="4.31501"
                           zFract="0.19419487"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09995"
                           xFract="0.24880924"
                           y3="0.01754"
                           yFract="0.0020782"
                           z3="4.24989"
                           zFract="0.19126418"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30098"
                           xFract="0.74656161"
                           y3="4.20313"
                           yFract="0.49800118"
                           z3="4.24337"
                           zFract="0.19097075"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20458"
                           xFract="0.49817299"
                           y3="6.3487"
                           yFract="0.75221564"
                           z3="8.5158"
                           zFract="0.38324932"/>
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                           id="a22"
                           x3="0.02739"
                           xFract="0.00324526"
                           y3="2.06496"
                           yFract="0.24466351"
                           z3="8.7265"
                           zFract="0.39273177"/>
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                           id="a23"
                           x3="-0.03244"
                           xFract="-0.0038436"
                           y3="6.35434"
                           yFract="0.75288389"
                           z3="4.25962"
                           zFract="0.19170207"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34469"
                           xFract="0.75174052"
                           y3="6.32134"
                           yFract="0.74897393"
                           z3="6.44744"
                           zFract="0.29016382"/>
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                           id="a25"
                           x3="2.17346"
                           xFract="0.25751896"
                           y3="4.20037"
                           yFract="0.49767417"
                           z3="8.78623"
                           zFract="0.39541989"/>
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                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20476"
                           xFract="0.49819431"
                           y3="2.11811"
                           yFract="0.2509609"
                           z3="8.70585"
                           zFract="0.39180243"/>
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                           id="a30"
                           x3="6.33523"
                           xFract="0.75061967"
                           y3="2.12103"
                           yFract="0.25130687"
                           z3="6.4261"
                           zFract="0.28920342"/>
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                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.25949"
                           xFract="0.74164573"
                           y3="4.22374"
                           yFract="0.50044313"
                           z3="8.54224"
                           zFract="0.38443924"/>
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                           x3="-0.01231"
                           xFract="-0.00145853"
                           y3="0.0254"
                           yFract="0.00300948"
                           z3="6.42634"
                           zFract="0.28921422"/>
                     <atom elementType="Zn"
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                           xFract="0.49862678"
                           y3="0.05555"
                           yFract="0.00658175"
                           z3="6.4463"
                           zFract="0.29011251"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.00666"
                           xFract="0.0007891"
                           y3="4.21301"
                           yFract="0.4991718"
                           z3="6.22598"
                           zFract="0.28019712"/>
                     <atom elementType="Zn"
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                           x3="2.07424"
                           xFract="0.24576303"
                           y3="6.29112"
                           yFract="0.74539336"
                           z3="6.46764"
                           zFract="0.29107291"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49399052"
                           y3="4.18269"
                           yFract="0.49557938"
                           z3="6.42954"
                           zFract="0.28935824"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.29976"
                           xFract="0.74641706"
                           y3="0.00372"
                           yFract="0.00044076"
                           z3="4.29555"
                           zFract="0.19331908"/>
                     <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="-0.01024"
                           xFract="-0.00121327"
                           y3="2.11658"
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                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
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                     <bond atomRefs2="a24 a73" order="S"/>
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                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
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                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
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                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
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                     <bond atomRefs2="a28 a44" order="S"/>
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                     <bond atomRefs2="a28 a64" order="S"/>
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                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
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                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
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                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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.55">
                  <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="0.07502"
                           xFract="0.00888863"
                           y3="4.32644"
                           yFract="0.51261137"
                           z3="10.1181"
                           zFract="0.45536004"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09724"
                           xFract="0.24848815"
                           y3="0.02425"
                           yFract="0.00287322"
                           z3="8.50364"
                           zFract="0.38270207"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00124"
                           xFract="0.00014692"
                           y3="6.40808"
                           yFract="0.75925118"
                           z3="8.6425"
                           zFract="0.3889514"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.19949"
                           xFract="0.49756991"
                           y3="2.10132"
                           yFract="0.24897156"
                           z3="4.24267"
                           zFract="0.19093924"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01016"
                           xFract="-0.00120379"
                           y3="2.11256"
                           yFract="0.25030332"
                           z3="4.14933"
                           zFract="0.18673852"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10219"
                           xFract="0.24907464"
                           y3="4.21386"
                           yFract="0.49927251"
                           z3="4.22449"
                           zFract="0.19012106"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08309"
                           xFract="0.24681161"
                           y3="2.14916"
                           yFract="0.25463981"
                           z3="6.42149"
                           zFract="0.28899595"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34392"
                           xFract="0.75164929"
                           y3="0.03729"
                           yFract="0.00441825"
                           z3="8.53108"
                           zFract="0.38393699"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20738"
                           xFract="0.49850474"
                           y3="6.33303"
                           yFract="0.750359"
                           z3="4.31701"
                           zFract="0.19428488"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.09987"
                           xFract="0.24879976"
                           y3="0.01813"
                           yFract="0.0021481"
                           z3="4.25262"
                           zFract="0.19138704"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30151"
                           xFract="0.74662441"
                           y3="4.20335"
                           yFract="0.49802725"
                           z3="4.24278"
                           zFract="0.19094419"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20502"
                           xFract="0.49822512"
                           y3="6.34977"
                           yFract="0.75234242"
                           z3="8.52008"
                           zFract="0.38344194"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02665"
                           xFract="0.00315758"
                           y3="2.06563"
                           yFract="0.24474289"
                           z3="8.72995"
                           zFract="0.39288704"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.0325"
                           xFract="-0.00385071"
                           y3="6.35438"
                           yFract="0.75288863"
                           z3="4.26079"
                           zFract="0.19175473"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34565"
                           xFract="0.75185427"
                           y3="6.32099"
                           yFract="0.74893246"
                           z3="6.44889"
                           zFract="0.29022907"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17411"
                           xFract="0.25759597"
                           y3="4.2019"
                           yFract="0.49785545"
                           z3="8.78829"
                           zFract="0.3955126"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20469"
                           xFract="0.49818602"
                           y3="2.12029"
                           yFract="0.25121919"
                           z3="8.70999"
                           zFract="0.39198875"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33606"
                           xFract="0.75071801"
                           y3="2.12174"
                           yFract="0.251391"
                           z3="6.42733"
                           zFract="0.28925878"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.26029"
                           xFract="0.74174052"
                           y3="4.22494"
                           yFract="0.50058531"
                           z3="8.54388"
                           zFract="0.38451305"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01294"
                           xFract="-0.00153318"
                           y3="0.02552"
                           yFract="0.0030237"
                           z3="6.42856"
                           zFract="0.28931413"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20838"
                           xFract="0.49862322"
                           y3="0.05606"
                           yFract="0.00664218"
                           z3="6.44882"
                           zFract="0.29022592"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00701"
                           xFract="0.00083057"
                           y3="4.21465"
                           yFract="0.49936611"
                           z3="6.22512"
                           zFract="0.28015842"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07311"
                           xFract="0.24562915"
                           y3="6.2911"
                           yFract="0.745391"
                           z3="6.46796"
                           zFract="0.29108731"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.16942"
                           xFract="0.49400711"
                           y3="4.18221"
                           yFract="0.49552251"
                           z3="6.43212"
                           zFract="0.28947435"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29981"
                           xFract="0.74642299"
                           y3="0.00341"
                           yFract="0.00040403"
                           z3="4.2973"
                           zFract="0.19339784"/>
                     <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="-0.01018"
                           xFract="-0.00120616"
                           y3="2.11685"
                           yFract="0.25081161"
                           z3="6.11479"
                           zFract="0.27519307"/>
                     <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="2.0653"
                           xFract="0.24470379"
                           y3="0.04411"
                           yFract="0.0052263"
                           z3="6.40139"
                           zFract="0.28809136"/>
                     <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="0.01778"
                           xFract="0.00210664"
                           y3="0.15337"
                           yFract="0.0181718"
                           z3="4.15798"
                           zFract="0.18712781"/>
                     <atom elementType="O"
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                           xFract="0.00548934"
                           y3="-0.04301"
                           yFract="-0.00509597"
                           z3="8.57163"
                           zFract="0.38576193"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25709005"
                           y3="2.10798"
                           yFract="0.24976066"
                           z3="4.23471"
                           zFract="0.19058101"/>
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                           xFract="0.23637441"
                           y3="2.03452"
                           yFract="0.24105687"
                           z3="8.5254"
                           zFract="0.38368137"/>
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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="0.49838507"
                           y3="2.13589"
                           yFract="0.25306754"
                           z3="6.26082"
                           zFract="0.28176508"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75237441"
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                           zFract="0.29132448"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49437796"
                           y3="-0.02905"
                           yFract="-0.00344194"
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                           zFract="0.19476778"/>
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                           xFract="0.49575592"
                           y3="0.05166"
                           yFract="0.00612085"
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                           zFract="0.38661701"/>
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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="6.26164"
                           xFract="0.74190047"
                           y3="2.1198"
                           yFract="0.25116114"
                           z3="4.19073"
                           zFract="0.18860171"/>
                     <atom elementType="O"
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                           x3="6.48277"
                           xFract="0.76810071"
                           y3="2.1665"
                           yFract="0.25669431"
                           z3="8.66937"
                           zFract="0.39016067"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <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>
                     <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="0.25467654"
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                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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.57">
                  <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="0.07535"
                           xFract="0.00892773"
                           y3="4.32597"
                           yFract="0.51255569"
                           z3="10.11777"
                           zFract="0.45534518"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09721"
                           xFract="0.2484846"
                           y3="0.02476"
                           yFract="0.00293365"
                           z3="8.50478"
                           zFract="0.38275338"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00133"
                           xFract="0.00015758"
                           y3="6.40867"
                           yFract="0.75932109"
                           z3="8.64403"
                           zFract="0.38902025"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.19982"
                           xFract="0.497609"
                           y3="2.10123"
                           yFract="0.2489609"
                           z3="4.24346"
                           zFract="0.1909748"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01006"
                           xFract="-0.00119194"
                           y3="2.11086"
                           yFract="0.2501019"
                           z3="4.14909"
                           zFract="0.18672772"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.1023"
                           xFract="0.24908768"
                           y3="4.21367"
                           yFract="0.49925"
                           z3="4.2247"
                           zFract="0.19013051"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08297"
                           xFract="0.24679739"
                           y3="2.14963"
                           yFract="0.2546955"
                           z3="6.42184"
                           zFract="0.2890117"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34425"
                           xFract="0.75168839"
                           y3="0.03837"
                           yFract="0.00454621"
                           z3="8.53247"
                           zFract="0.38399955"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20711"
                           xFract="0.49847275"
                           y3="6.33337"
                           yFract="0.75039929"
                           z3="4.31762"
                           zFract="0.19431233"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10016"
                           xFract="0.24883412"
                           y3="0.01835"
                           yFract="0.00217417"
                           z3="4.25331"
                           zFract="0.19141809"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3013"
                           xFract="0.74659953"
                           y3="4.20321"
                           yFract="0.49801066"
                           z3="4.24283"
                           zFract="0.19094644"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20481"
                           xFract="0.49820024"
                           y3="6.35006"
                           yFract="0.75237678"
                           z3="8.5218"
                           zFract="0.38351935"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02707"
                           xFract="0.00320735"
                           y3="2.06549"
                           yFract="0.2447263"
                           z3="8.73114"
                           zFract="0.39294059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03251"
                           xFract="-0.0038519"
                           y3="6.35466"
                           yFract="0.7529218"
                           z3="4.26124"
                           zFract="0.19177498"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34658"
                           xFract="0.75196445"
                           y3="6.32093"
                           yFract="0.74892536"
                           z3="6.44982"
                           zFract="0.29027093"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1749"
                           xFract="0.25768957"
                           y3="4.20251"
                           yFract="0.49792773"
                           z3="8.78895"
                           zFract="0.3955423"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20483"
                           xFract="0.49820261"
                           y3="2.12137"
                           yFract="0.25134716"
                           z3="8.71158"
                           zFract="0.39206031"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33623"
                           xFract="0.75073815"
                           y3="2.12227"
                           yFract="0.25145379"
                           z3="6.42749"
                           zFract="0.28926598"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a32"
                           x3="6.26074"
                           xFract="0.74179384"
                           y3="4.22547"
                           yFract="0.5006481"
                           z3="8.54468"
                           zFract="0.38454905"/>
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                           id="a33"
                           x3="-0.01332"
                           xFract="-0.0015782"
                           y3="0.02535"
                           yFract="0.00300355"
                           z3="6.42974"
                           zFract="0.28936724"/>
                     <atom elementType="Zn"
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                           x3="4.20864"
                           xFract="0.49865403"
                           y3="0.05678"
                           yFract="0.00672749"
                           z3="6.44989"
                           zFract="0.29027408"/>
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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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                           id="a36"
                           x3="0.00679"
                           xFract="0.0008045"
                           y3="4.21561"
                           yFract="0.49947986"
                           z3="6.22488"
                           zFract="0.28014761"/>
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                           x3="2.07285"
                           xFract="0.24559834"
                           y3="6.29145"
                           yFract="0.74543246"
                           z3="6.46853"
                           zFract="0.29111296"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49403318"
                           y3="4.18254"
                           yFract="0.49556161"
                           z3="6.43348"
                           zFract="0.28953555"/>
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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="6.29983"
                           xFract="0.74642536"
                           y3="0.00356"
                           yFract="0.0004218"
                           z3="4.29794"
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                           xFract="0.0000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00127962"
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                           yFract="0.25083175"
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                           zFract="0.27518947"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.24470735"
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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.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>
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                           x3="0.07535"
                           xFract="0.00892773"
                           y3="4.32577"
                           yFract="0.51253199"
                           z3="10.11843"
                           zFract="0.45537489"/>
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                           x3="2.09722"
                           xFract="0.24848578"
                           y3="0.02493"
                           yFract="0.00295379"
                           z3="8.50514"
                           zFract="0.38276958"/>
                     <atom elementType="Ni"
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                           x3="0.00134"
                           xFract="0.00015877"
                           y3="6.40886"
                           yFract="0.7593436"
                           z3="8.64444"
                           zFract="0.3890387"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="4.19995"
                           xFract="0.49762441"
                           y3="2.10121"
                           yFract="0.24895853"
                           z3="4.24377"
                           zFract="0.19098875"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01003"
                           xFract="-0.00118839"
                           y3="2.11024"
                           yFract="0.25002844"
                           z3="4.14914"
                           zFract="0.18672997"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10239"
                           xFract="0.24909834"
                           y3="4.21367"
                           yFract="0.49925"
                           z3="4.2248"
                           zFract="0.19013501"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08294"
                           xFract="0.24679384"
                           y3="2.14979"
                           yFract="0.25471445"
                           z3="6.42188"
                           zFract="0.2890135"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34439"
                           xFract="0.75170498"
                           y3="0.03869"
                           yFract="0.00458412"
                           z3="8.53289"
                           zFract="0.38401845"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20708"
                           xFract="0.49846919"
                           y3="6.33349"
                           yFract="0.75041351"
                           z3="4.31779"
                           zFract="0.19431998"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10027"
                           xFract="0.24884716"
                           y3="0.0184"
                           yFract="0.00218009"
                           z3="4.25348"
                           zFract="0.19142574"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3012"
                           xFract="0.74658768"
                           y3="4.20318"
                           yFract="0.49800711"
                           z3="4.24288"
                           zFract="0.19094869"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20475"
                           xFract="0.49819313"
                           y3="6.35015"
                           yFract="0.75238744"
                           z3="8.52228"
                           zFract="0.38354095"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02724"
                           xFract="0.00322749"
                           y3="2.06544"
                           yFract="0.24472038"
                           z3="8.73147"
                           zFract="0.39295545"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03253"
                           xFract="-0.00385427"
                           y3="6.35476"
                           yFract="0.75293365"
                           z3="4.26135"
                           zFract="0.19177993"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34686"
                           xFract="0.75199763"
                           y3="6.32094"
                           yFract="0.74892654"
                           z3="6.45013"
                           zFract="0.29028488"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17509"
                           xFract="0.25771209"
                           y3="4.20268"
                           yFract="0.49794787"
                           z3="8.78915"
                           zFract="0.39555131"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20488"
                           xFract="0.49820853"
                           y3="2.12168"
                           yFract="0.25138389"
                           z3="8.71202"
                           zFract="0.39208011"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33627"
                           xFract="0.75074289"
                           y3="2.12244"
                           yFract="0.25147393"
                           z3="6.4275"
                           zFract="0.28926643"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.26089"
                           xFract="0.74181161"
                           y3="4.22566"
                           yFract="0.50067062"
                           z3="8.54494"
                           zFract="0.38456076"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01342"
                           xFract="-0.00159005"
                           y3="0.0253"
                           yFract="0.00299763"
                           z3="6.4301"
                           zFract="0.28938344"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20875"
                           xFract="0.49866706"
                           y3="0.0570"
                           yFract="0.00675355"
                           z3="6.45022"
                           zFract="0.29028893"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00671"
                           xFract="0.00079502"
                           y3="4.21589"
                           yFract="0.49951303"
                           z3="6.22482"
                           zFract="0.28014491"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07282"
                           xFract="0.24559479"
                           y3="6.29158"
                           yFract="0.74544787"
                           z3="6.46875"
                           zFract="0.29112286"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.16972"
                           xFract="0.49404265"
                           y3="4.18269"
                           yFract="0.49557938"
                           z3="6.43389"
                           zFract="0.28955401"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29982"
                           xFract="0.74642417"
                           y3="0.00361"
                           yFract="0.00042773"
                           z3="4.29812"
                           zFract="0.19343474"/>
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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="-0.01105"
                           xFract="-0.00130924"
                           y3="2.11706"
                           yFract="0.25083649"
                           z3="6.11462"
                           zFract="0.27518542"/>
                     <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="2.06535"
                           xFract="0.24470972"
                           y3="0.04435"
                           yFract="0.00525474"
                           z3="6.40306"
                           zFract="0.28816652"/>
                     <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="0.00202844"
                           y3="0.15418"
                           yFract="0.01826777"
                           z3="4.15779"
                           zFract="0.18711926"/>
                     <atom elementType="O"
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                           xFract="0.00542773"
                           y3="-0.04208"
                           yFract="-0.00498578"
                           z3="8.5725"
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                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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.60">
                  <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="0.0754"
                           xFract="0.00893365"
                           y3="4.32397"
                           yFract="0.51231872"
                           z3="10.12435"
                           zFract="0.45564131"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09737"
                           xFract="0.24850355"
                           y3="0.02642"
                           yFract="0.00313033"
                           z3="8.50838"
                           zFract="0.38291539"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00142"
                           xFract="0.00016825"
                           y3="6.41059"
                           yFract="0.75954858"
                           z3="8.64818"
                           zFract="0.38920702"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20109"
                           xFract="0.49775948"
                           y3="2.10102"
                           yFract="0.24893602"
                           z3="4.24658"
                           zFract="0.19111521"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00971"
                           xFract="-0.00115047"
                           y3="2.10463"
                           yFract="0.24936374"
                           z3="4.14959"
                           zFract="0.18675023"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10328"
                           xFract="0.24920379"
                           y3="4.21369"
                           yFract="0.49925237"
                           z3="4.22569"
                           zFract="0.19017507"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08266"
                           xFract="0.24676066"
                           y3="2.15116"
                           yFract="0.25487678"
                           z3="6.42229"
                           zFract="0.28903195"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34565"
                           xFract="0.75185427"
                           y3="0.04155"
                           yFract="0.00492299"
                           z3="8.53667"
                           zFract="0.38418857"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20678"
                           xFract="0.49843365"
                           y3="6.33456"
                           yFract="0.75054028"
                           z3="4.31938"
                           zFract="0.19439154"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10124"
                           xFract="0.24896209"
                           y3="0.01888"
                           yFract="0.00223697"
                           z3="4.25502"
                           zFract="0.19149505"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.3003"
                           xFract="0.74648104"
                           y3="4.2029"
                           yFract="0.49797393"
                           z3="4.24332"
                           zFract="0.1909685"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20423"
                           xFract="0.49813152"
                           y3="6.35095"
                           yFract="0.75248223"
                           z3="8.52656"
                           zFract="0.38373357"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02875"
                           xFract="0.0034064"
                           y3="2.06497"
                           yFract="0.24466469"
                           z3="8.73439"
                           zFract="0.39308686"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03268"
                           xFract="-0.00387204"
                           y3="6.35566"
                           yFract="0.75304028"
                           z3="4.26234"
                           zFract="0.19182448"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3494"
                           xFract="0.75229858"
                           y3="6.32098"
                           yFract="0.74893128"
                           z3="6.45289"
                           zFract="0.29040909"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17684"
                           xFract="0.25791943"
                           y3="4.20426"
                           yFract="0.49813507"
                           z3="8.79094"
                           zFract="0.39563186"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20535"
                           xFract="0.49826422"
                           y3="2.12444"
                           yFract="0.2517109"
                           z3="8.71603"
                           zFract="0.39226058"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33665"
                           xFract="0.75078791"
                           y3="2.12399"
                           yFract="0.25165758"
                           z3="6.42759"
                           zFract="0.28927048"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.26229"
                           xFract="0.74197749"
                           y3="4.22733"
                           yFract="0.50086848"
                           z3="8.54727"
                           zFract="0.38466562"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01435"
                           xFract="-0.00170024"
                           y3="0.02478"
                           yFract="0.00293602"
                           z3="6.43338"
                           zFract="0.28953105"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20971"
                           xFract="0.49878081"
                           y3="0.05901"
                           yFract="0.00699171"
                           z3="6.45318"
                           zFract="0.29042214"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0060"
                           xFract="0.0007109"
                           y3="4.21845"
                           yFract="0.49981635"
                           z3="6.22427"
                           zFract="0.28012016"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07255"
                           xFract="0.2455628"
                           y3="6.29274"
                           yFract="0.74558531"
                           z3="6.4707"
                           zFract="0.29121062"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.17045"
                           xFract="0.49412915"
                           y3="4.18406"
                           yFract="0.49574171"
                           z3="6.43757"
                           zFract="0.28971962"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29976"
                           xFract="0.74641706"
                           y3="0.00402"
                           yFract="0.0004763"
                           z3="4.29974"
                           zFract="0.19350765"/>
                     <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="-0.01332"
                           xFract="-0.0015782"
                           y3="2.11738"
                           yFract="0.25087441"
                           z3="6.11383"
                           zFract="0.27514986"/>
                     <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="2.06551"
                           xFract="0.24472867"
                           y3="0.04473"
                           yFract="0.00529976"
                           z3="6.40656"
                           zFract="0.28832403"/>
                     <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="0.01541"
                           xFract="0.00182583"
                           y3="0.15585"
                           yFract="0.01846564"
                           z3="4.15745"
                           zFract="0.18710396"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04462"
                           xFract="0.00528673"
                           y3="-0.04017"
                           yFract="-0.00475948"
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                           zFract="0.38587264"/>
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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="0.25710308"
                           y3="2.11015"
                           yFract="0.25001777"
                           z3="4.23718"
                           zFract="0.19069217"/>
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                           x3="1.9898"
                           xFract="0.23575829"
                           y3="2.03636"
                           yFract="0.24127488"
                           z3="8.52776"
                           zFract="0.38378758"/>
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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="0.49893246"
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                           yFract="0.25285664"
                           z3="6.26362"
                           zFract="0.28189109"/>
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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="0.49427607"
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                           yFract="0.00670972"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.7415391"
                           y3="2.11984"
                           yFract="0.25116588"
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                           xFract="0.76847867"
                           y3="2.1706"
                           yFract="0.25718009"
                           z3="8.66882"
                           zFract="0.39013591"/>
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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="-0.00261137"
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                           yFract="0.74421564"
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                           zFract="0.2960495"/>
                     <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="2.04465"
                           xFract="0.24225711"
                           y3="4.19992"
                           yFract="0.49762085"
                           z3="6.3043"
                           zFract="0.28372187"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00250237"
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                           xFract="0.0208128"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.61">
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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="10.12279"
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                           yFract="0.00308412"
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                           yFract="0.75949408"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
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                           y3="2.10107"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.2495391"
                           z3="4.14947"
                           zFract="0.18674482"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="4.21369"
                           yFract="0.49925237"
                           z3="4.22546"
                           zFract="0.19016472"/>
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.08273"
                           xFract="0.24676896"
                           y3="2.1508"
                           yFract="0.25483412"
                           z3="6.42219"
                           zFract="0.28902745"/>
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                           xFract="0.75181517"
                           y3="0.0408"
                           yFract="0.00483412"
                           z3="8.53567"
                           zFract="0.38414356"/>
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                           y3="6.33428"
                           yFract="0.75050711"
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                           xFract="0.24893128"
                           y3="0.01875"
                           yFract="0.00222156"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="2.1100"
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                           zFract="0.09495005"/>
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                           xFract="0.74650948"
                           y3="4.20297"
                           yFract="0.49798223"
                           z3="4.2432"
                           zFract="0.1909631"/>
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                           xFract="0.0000"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           y3="6.35074"
                           yFract="0.75245735"
                           z3="8.52543"
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                           xFract="0.003359"
                           y3="2.06509"
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                           z3="8.73362"
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                           yFract="0.75301185"
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                           y3="6.32097"
                           yFract="0.74893009"
                           z3="6.45216"
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                           y3="4.20384"
                           yFract="0.49808531"
                           z3="8.79047"
                           zFract="0.39561071"/>
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                           xFract="0.7500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20522"
                           xFract="0.49824882"
                           y3="2.12371"
                           yFract="0.25162441"
                           z3="8.71497"
                           zFract="0.39221287"/>
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                           x3="6.33655"
                           xFract="0.75077607"
                           y3="2.12358"
                           yFract="0.251609"
                           z3="6.42757"
                           zFract="0.28926958"/>
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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="0.74193365"
                           y3="4.22689"
                           yFract="0.50081635"
                           z3="8.54665"
                           zFract="0.38463771"/>
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                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
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                     <bond atomRefs2="a40 a76" 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.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>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.0752"
                           xFract="0.00890995"
                           y3="4.32415"
                           yFract="0.51234005"
                           z3="10.1250"
                           zFract="0.45567057"/>
                     <atom elementType="Ni"
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                           x3="2.09758"
                           xFract="0.24852844"
                           y3="0.02634"
                           yFract="0.00312085"
                           z3="8.50784"
                           zFract="0.38289109"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0013"
                           xFract="0.00015403"
                           y3="6.41023"
                           yFract="0.75950592"
                           z3="8.6476"
                           zFract="0.38918092"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20071"
                           xFract="0.49771445"
                           y3="2.10116"
                           yFract="0.24895261"
                           z3="4.24615"
                           zFract="0.19109586"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.0099"
                           xFract="-0.00117299"
                           y3="2.10733"
                           yFract="0.24968365"
                           z3="4.14993"
                           zFract="0.18676553"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10314"
                           xFract="0.2491872"
                           y3="4.2140"
                           yFract="0.4992891"
                           z3="4.22578"
                           zFract="0.19017912"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08267"
                           xFract="0.24676185"
                           y3="2.15089"
                           yFract="0.25484479"
                           z3="6.42214"
                           zFract="0.2890252"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34539"
                           xFract="0.75182346"
                           y3="0.04088"
                           yFract="0.0048436"
                           z3="8.53592"
                           zFract="0.38415482"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2071"
                           xFract="0.49847156"
                           y3="6.33431"
                           yFract="0.75051066"
                           z3="4.31923"
                           zFract="0.19438479"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1010"
                           xFract="0.24893365"
                           y3="0.01881"
                           yFract="0.00222867"
                           z3="4.2546"
                           zFract="0.19147615"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30042"
                           xFract="0.74649526"
                           y3="4.20312"
                           yFract="0.4980"
                           z3="4.24334"
                           zFract="0.1909694"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20453"
                           xFract="0.49816706"
                           y3="6.35102"
                           yFract="0.75249052"
                           z3="8.52562"
                           zFract="0.38369127"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02829"
                           xFract="0.0033519"
                           y3="2.06531"
                           yFract="0.24470498"
                           z3="8.73376"
                           zFract="0.39305851"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03283"
                           xFract="-0.00388981"
                           y3="6.3555"
                           yFract="0.75302133"
                           z3="4.26202"
                           zFract="0.19181008"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.3487"
                           xFract="0.75221564"
                           y3="6.32117"
                           yFract="0.74895379"
                           z3="6.45252"
                           zFract="0.29039244"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17575"
                           xFract="0.25779028"
                           y3="4.20398"
                           yFract="0.4981019"
                           z3="8.79077"
                           zFract="0.39562421"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20525"
                           xFract="0.49825237"
                           y3="2.12375"
                           yFract="0.25162915"
                           z3="8.7152"
                           zFract="0.39222322"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33664"
                           xFract="0.75078673"
                           y3="2.12372"
                           yFract="0.25162559"
                           z3="6.42748"
                           zFract="0.28926553"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.2622"
                           xFract="0.74196682"
                           y3="4.22727"
                           yFract="0.50086137"
                           z3="8.54701"
                           zFract="0.38465392"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01397"
                           xFract="-0.00165521"
                           y3="0.02498"
                           yFract="0.00295972"
                           z3="6.43287"
                           zFract="0.2895081"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.20963"
                           xFract="0.49877133"
                           y3="0.05838"
                           yFract="0.00691706"
                           z3="6.45291"
                           zFract="0.29040999"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00629"
                           xFract="0.00074526"
                           y3="4.21782"
                           yFract="0.49974171"
                           z3="6.22437"
                           zFract="0.28012466"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07299"
                           xFract="0.24561493"
                           y3="6.29258"
                           yFract="0.74556635"
                           z3="6.47061"
                           zFract="0.29120657"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.17035"
                           xFract="0.4941173"
                           y3="4.18394"
                           yFract="0.49572749"
                           z3="6.43684"
                           zFract="0.28968677"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29958"
                           xFract="0.74639573"
                           y3="0.00375"
                           yFract="0.00044431"
                           z3="4.29943"
                           zFract="0.1934937"/>
                     <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="-0.01306"
                           xFract="-0.00154739"
                           y3="2.11699"
                           yFract="0.2508282"
                           z3="6.11388"
                           zFract="0.27515212"/>
                     <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="2.06544"
                           xFract="0.24472038"
                           y3="0.04479"
                           yFract="0.00530687"
                           z3="6.40576"
                           zFract="0.28828803"/>
                     <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="0.01589"
                           xFract="0.0018827"
                           y3="0.15472"
                           yFract="0.01833175"
                           z3="4.15765"
                           zFract="0.18711296"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0448"
                           xFract="0.00530806"
                           y3="-0.04066"
                           yFract="-0.00481754"
                           z3="8.57388"
                           zFract="0.38586319"/>
                     <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="2.16998"
                           xFract="0.25710664"
                           y3="2.10959"
                           yFract="0.24995142"
                           z3="4.23691"
                           zFract="0.19068002"/>
                     <atom elementType="O"
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                           x3="1.9907"
                           xFract="0.23586493"
                           y3="2.03602"
                           yFract="0.2412346"
                           z3="8.52759"
                           zFract="0.38377993"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.21032"
                           xFract="0.49885308"
                           y3="2.13476"
                           yFract="0.25293365"
                           z3="6.26332"
                           zFract="0.28187759"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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.65">
                  <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="0.07529"
                           xFract="0.00892062"
                           y3="4.32345"
                           yFract="0.51225711"
                           z3="10.12486"
                           zFract="0.45566427"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.09837"
                           xFract="0.24862204"
                           y3="0.02722"
                           yFract="0.00322512"
                           z3="8.5086"
                           zFract="0.38292529"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.00094"
                           xFract="0.00011137"
                           y3="6.41046"
                           yFract="0.75953318"
                           z3="8.6485"
                           zFract="0.38922142"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.20027"
                           xFract="0.49766232"
                           y3="2.10147"
                           yFract="0.24898934"
                           z3="4.24687"
                           zFract="0.19112826"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01041"
                           xFract="-0.00123341"
                           y3="2.11175"
                           yFract="0.25020735"
                           z3="4.15123"
                           zFract="0.18682403"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="2.10339"
                           xFract="0.24921682"
                           y3="4.21522"
                           yFract="0.49943365"
                           z3="4.22679"
                           zFract="0.19022457"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.0825"
                           xFract="0.24674171"
                           y3="2.1510"
                           yFract="0.25485782"
                           z3="6.42196"
                           zFract="0.2890171"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34552"
                           xFract="0.75183886"
                           y3="0.04069"
                           yFract="0.00482109"
                           z3="8.53629"
                           zFract="0.38417147"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20815"
                           xFract="0.49859597"
                           y3="6.33432"
                           yFract="0.75051185"
                           z3="4.32003"
                           zFract="0.19442079"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10086"
                           xFract="0.24891706"
                           y3="0.0189"
                           yFract="0.00223934"
                           z3="4.25438"
                           zFract="0.19146625"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="6.30007"
                           xFract="0.74645379"
                           y3="4.20383"
                           yFract="0.49808412"
                           z3="4.24378"
                           zFract="0.1909892"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2053"
                           xFract="0.49825829"
                           y3="6.35194"
                           yFract="0.75259953"
                           z3="8.52575"
                           zFract="0.38369712"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.02787"
                           xFract="0.00330213"
                           y3="2.06617"
                           yFract="0.24480687"
                           z3="8.73383"
                           zFract="0.39306166"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="-0.03347"
                           xFract="-0.00396564"
                           y3="6.35571"
                           yFract="0.75304621"
                           z3="4.26161"
                           zFract="0.19179163"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="6.34826"
                           xFract="0.75216351"
                           y3="6.32192"
                           yFract="0.74904265"
                           z3="6.45354"
                           zFract="0.29043834"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.17352"
                           xFract="0.25752607"
                           y3="4.20429"
                           yFract="0.49813863"
                           z3="8.79163"
                           zFract="0.39566292"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20531"
                           xFract="0.49825948"
                           y3="2.12359"
                           yFract="0.25161019"
                           z3="8.71548"
                           zFract="0.39223582"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.33685"
                           xFract="0.75081161"
                           y3="2.12401"
                           yFract="0.25165995"
                           z3="6.42712"
                           zFract="0.28924932"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="6.26304"
                           xFract="0.74206635"
                           y3="4.22854"
                           yFract="0.50101185"
                           z3="8.54806"
                           zFract="0.38470117"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="-0.01333"
                           xFract="-0.00157938"
                           y3="0.0252"
                           yFract="0.00298578"
                           z3="6.43372"
                           zFract="0.28954635"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21015"
                           xFract="0.49883294"
                           y3="0.05771"
                           yFract="0.00683768"
                           z3="6.45434"
                           zFract="0.29047435"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.00674"
                           xFract="0.00079858"
                           y3="4.21776"
                           yFract="0.4997346"
                           z3="6.2243"
                           zFract="0.28012151"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="2.07435"
                           xFract="0.24577607"
                           y3="6.29307"
                           yFract="0.74562441"
                           z3="6.47197"
                           zFract="0.29126778"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.17061"
                           xFract="0.4941481"
                           y3="4.18471"
                           yFract="0.49581872"
                           z3="6.43731"
                           zFract="0.28970792"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29894"
                           xFract="0.74631991"
                           y3="0.00304"
                           yFract="0.00036019"
                           z3="4.29961"
                           zFract="0.1935018"/>
                     <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="-0.01414"
                           xFract="-0.00167536"
                           y3="2.11597"
                           yFract="0.25070735"
                           z3="6.11345"
                           zFract="0.27513276"/>
                     <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="2.06542"
                           xFract="0.24471801"
                           y3="0.0454"
                           yFract="0.00537915"
                           z3="6.40587"
                           zFract="0.28829298"/>
                     <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="0.01616"
                           xFract="0.00191469"
                           y3="0.15218"
                           yFract="0.01803081"
                           z3="4.15812"
                           zFract="0.18713411"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04447"
                           xFract="0.00526896"
                           y3="-0.04084"
                           yFract="-0.00483886"
                           z3="8.5746"
                           zFract="0.38589559"/>
                     <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="0.25712204"
                           y3="2.1089"
                           yFract="0.24986967"
                           z3="4.23725"
                           zFract="0.19069532"/>
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                           xFract="0.23588507"
                           y3="2.03589"
                           yFract="0.24121919"
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                           zFract="0.38381953"/>
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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="0.49890284"
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                           yFract="0.25309479"
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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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.66">
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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="0.00891943"
                           y3="4.32351"
                           yFract="0.51226422"
                           z3="10.12487"
                           zFract="0.45566472"/>
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                           xFract="0.24861374"
                           y3="0.02714"
                           yFract="0.00321564"
                           z3="8.50853"
                           zFract="0.38292214"/>
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                           xFract="0.00011493"
                           y3="6.41044"
                           yFract="0.75953081"
                           z3="8.64842"
                           zFract="0.38921782"/>
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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="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49766706"
                           y3="2.10144"
                           yFract="0.24898578"
                           z3="4.24681"
                           zFract="0.19112556"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.01036"
                           xFract="-0.00122749"
                           y3="2.11136"
                           yFract="0.25016114"
                           z3="4.15112"
                           zFract="0.18681908"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.10337"
                           xFract="0.24921445"
                           y3="4.21511"
                           yFract="0.49942062"
                           z3="4.2267"
                           zFract="0.19022052"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="2.08252"
                           xFract="0.24674408"
                           y3="2.15099"
                           yFract="0.25485664"
                           z3="6.42198"
                           zFract="0.289018"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.34551"
                           xFract="0.75183768"
                           y3="0.04071"
                           yFract="0.00482346"
                           z3="8.53626"
                           zFract="0.38417012"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.20805"
                           xFract="0.49858412"
                           y3="6.33432"
                           yFract="0.75051185"
                           z3="4.31996"
                           zFract="0.19441764"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.10088"
                           xFract="0.24891943"
                           y3="0.0189"
                           yFract="0.00223934"
                           z3="4.2544"
                           zFract="0.19146715"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a18"
                           x3="6.3001"
                           xFract="0.74645735"
                           y3="4.20377"
                           yFract="0.49807701"
                           z3="4.24374"
                           zFract="0.1909874"/>
                     <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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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49825"
                           y3="6.35186"
                           yFract="0.75259005"
                           z3="8.52574"
                           zFract="0.38369667"/>
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                           xFract="0.00330687"
                           y3="2.06609"
                           yFract="0.24479739"
                           z3="8.73382"
                           zFract="0.39306121"/>
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                           x3="-0.03342"
                           xFract="-0.00395972"
                           y3="6.35569"
                           yFract="0.75304384"
                           z3="4.26165"
                           zFract="0.19179343"/>
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                           id="a24"
                           x3="6.3483"
                           xFract="0.75216825"
                           y3="6.32185"
                           yFract="0.74903436"
                           z3="6.45345"
                           zFract="0.29043429"/>
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                           x3="2.17372"
                           xFract="0.25754976"
                           y3="4.20426"
                           yFract="0.49813507"
                           z3="8.79155"
                           zFract="0.39565932"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="4.2053"
                           xFract="0.49825829"
                           y3="2.1236"
                           yFract="0.25161137"
                           z3="8.71546"
                           zFract="0.39223492"/>
                     <atom elementType="Cu"
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                           x3="6.33684"
                           xFract="0.75081043"
                           y3="2.12399"
                           yFract="0.25165758"
                           z3="6.42715"
                           zFract="0.28925068"/>
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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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                           x3="6.26296"
                           xFract="0.74205687"
                           y3="4.22842"
                           yFract="0.50099763"
                           z3="8.54797"
                           zFract="0.38469712"/>
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                           xFract="-0.00158649"
                           y3="0.02518"
                           yFract="0.00298341"
                           z3="6.43364"
                           zFract="0.28954275"/>
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                           xFract="0.4988282"
                           y3="0.05777"
                           yFract="0.00684479"
                           z3="6.45421"
                           zFract="0.2904685"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00079384"
                           y3="4.21776"
                           yFract="0.4997346"
                           z3="6.2243"
                           zFract="0.28012151"/>
                     <atom elementType="Zn"
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                           xFract="0.24576185"
                           y3="6.29303"
                           yFract="0.74561967"
                           z3="6.47184"
                           zFract="0.29126193"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49414573"
                           y3="4.18464"
                           yFract="0.49581043"
                           z3="6.43727"
                           zFract="0.28970612"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
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                     <bond atomRefs2="a14 a72" order="S"/>
                     <bond atomRefs2="a14 a20" order="S"/>
                     <bond atomRefs2="a14 a70" order="S"/>
                     <bond atomRefs2="a15 a50" order="S"/>
                     <bond atomRefs2="a15 a45" order="S"/>
                     <bond atomRefs2="a15 a47" order="S"/>
                     <bond atomRefs2="a15 a44" order="S"/>
                     <bond atomRefs2="a15 a57" order="S"/>
                     <bond atomRefs2="a16 a69" order="S"/>
                     <bond atomRefs2="a16 a64" order="S"/>
                     <bond atomRefs2="a16 a19" order="S"/>
                     <bond atomRefs2="a16 a66" order="S"/>
                     <bond atomRefs2="a16 a49" order="S"/>
                     <bond atomRefs2="a16 a76" order="S"/>
                     <bond atomRefs2="a17 a60" order="S"/>
                     <bond atomRefs2="a17 a59" order="S"/>
                     <bond atomRefs2="a17 a54" order="S"/>
                     <bond atomRefs2="a17 a52" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a74" order="S"/>
                     <bond atomRefs2="a18 a75" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
                     <bond atomRefs2="a18 a80" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a60" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
                     <bond atomRefs2="a19 a62" order="S"/>
                     <bond atomRefs2="a19 a64" order="S"/>
                     <bond atomRefs2="a19 a42" order="S"/>
                     <bond atomRefs2="a20 a80" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
                     <bond atomRefs2="a20 a74" order="S"/>
                     <bond atomRefs2="a20 a72" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a71" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a48" order="S"/>
                     <bond atomRefs2="a23 a70" order="S"/>
                     <bond atomRefs2="a23 a62" order="S"/>
                     <bond atomRefs2="a24 a73" order="S"/>
                     <bond atomRefs2="a24 a75" order="S"/>
                     <bond atomRefs2="a25 a78" order="S"/>
                     <bond atomRefs2="a25 a68" order="S"/>
                     <bond atomRefs2="a26 a79" order="S"/>
                     <bond atomRefs2="a26 a74" order="S"/>
                     <bond atomRefs2="a26 a76" order="S"/>
                     <bond atomRefs2="a26 a59" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a46" order="S"/>
                     <bond atomRefs2="a27 a49" order="S"/>
                     <bond atomRefs2="a27 a66" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a58" order="S"/>
                     <bond atomRefs2="a29 a78" order="S"/>
                     <bond atomRefs2="a30 a53" order="S"/>
                     <bond atomRefs2="a30 a55" order="S"/>
                     <bond atomRefs2="a30 a75" order="S"/>
                     <bond atomRefs2="a31 a56" order="S"/>
                     <bond atomRefs2="a31 a52" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a44" order="S"/>
                     <bond atomRefs2="a32 a81" order="S"/>
                     <bond atomRefs2="a32 a75" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a48" order="S"/>
                     <bond atomRefs2="a33 a43" order="S"/>
                     <bond atomRefs2="a33 a45" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a57" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a69" order="S"/>
                     <bond atomRefs2="a35 a64" order="S"/>
                     <bond atomRefs2="a35 a62" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a36 a67" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a43" order="S"/>
                     <bond atomRefs2="a37 a70" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a71" order="S"/>
                     <bond atomRefs2="a37 a63" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a54" order="S"/>
                     <bond atomRefs2="a38 a56" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a77" order="S"/>
                     <bond atomRefs2="a39 a75" order="S"/>
                     <bond atomRefs2="a39 a53" order="S"/>
                     <bond atomRefs2="a39 a65" order="S"/>
                     <bond atomRefs2="a40 a76" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a64" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a57" order="S"/>
                     <bond atomRefs2="a41 a60" order="S"/>
                     <bond atomRefs2="a41 a54" 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">0.001 0.008 0.004 0.019 0.017 -0.000 0.007 -0.003 -0.000 0.000 0.010 -0.001 0.002 0.004 0.003 0.002 -0.000 0.001 0.001 -0.000 0.002 -0.011 -0.005 -0.001 0.005 0.003 0.014 -0.004 0.002 -0.001 0.001 -0.001 -0.001 -0.002 -0.004 -0.002 -0.001 0.003 -0.002 -0.002 -0.001 0.007 0.001 0.009 0.006 0.009 0.002 0.003 0.009 0.007 0.001 0.012 0.006 0.001 0.002 0.013 0.005 0.002 -0.001 0.001 0.001 0.008 0.007 0.007 0.004 -0.001 0.003 -0.001 0.012 0.007 0.005 0.006 0.002 0.000 0.002 0.005 0.009 -0.003 0.005 0.003 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">-0.000 0.007 0.010 0.019 0.013 0.000 0.006 0.003 -0.005 -0.001 0.015 0.002 0.001 0.005 0.006 0.001 0.002 0.002 0.002 -0.000 0.002 -0.000 0.003 -0.001 0.005 0.003 0.008 -0.005 0.002 0.000 0.001 -0.002 -0.000 -0.001 0.001 -0.002 0.002 0.001 -0.001 -0.003 -0.001 0.100 0.048 0.129 0.108 0.077 0.052 0.036 0.140 0.129 -0.069 0.154 0.127 -0.033 0.079 0.129 0.062 0.006 -0.058 0.027 0.002 0.188 0.158 0.115 0.079 -0.067 0.066 -0.018 0.119 0.102 0.028 0.100 0.043 0.009 0.087 0.001 0.116 -0.050 0.006 0.060 0.061</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.118 1.292 1.416 1.320 1.359 1.450 -0.656 1.184 1.546 1.229 0.001 0.000 0.002 0.002 -0.000 0.001 0.001 0.001 -0.000 0.000 -0.212 0.317 0.483 -0.294 -0.525 -0.248 0.627 -0.247 0.510 -0.164 -0.004 0.002 0.000 0.017 0.001 0.010 -0.008 0.000 -0.002 0.001 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 1.134 1.305 1.453 1.350 1.359 1.462 -0.657 1.179 1.544 1.254 0.002 0.003 0.011 0.011 0.002 0.003 0.005 0.004 -0.000 0.004 -0.223 0.315 0.482 -0.283 -0.520 -0.226 0.618 -0.242 0.508 -0.162 -0.007 0.001 -0.003 0.014 -0.003 0.011 -0.004 -0.003 -0.007 -0.001 0.107 0.049 0.138 0.114 0.086 0.055 0.040 0.149 0.136 -0.068 0.167 0.134 -0.033 0.081 0.142 0.067 0.008 -0.058 0.028 0.002 0.195 0.165 0.122 0.083 -0.068 0.070 -0.019 0.131 0.109 0.034 0.106 0.046 0.009 0.089 0.005 0.125 -0.053 0.012 0.063 0.065</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.246</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">2.550</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.531</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">14.327</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.77891865</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.77181077</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.77536471</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4254</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1117493E-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="0.07534"
                        xFract="0.00892654"
                        y3="4.32341"
                        yFract="0.51225237"
                        z3="10.12437"
                        zFract="0.45564221"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.09832"
                        xFract="0.24861611"
                        y3="0.02717"
                        yFract="0.00321919"
                        z3="8.50868"
                        zFract="0.38292889"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.00096"
                        xFract="0.00011374"
                        y3="6.41056"
                        yFract="0.75954502"
                        z3="8.64862"
                        zFract="0.38922682"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.20025"
                        xFract="0.49765995"
                        y3="2.10147"
                        yFract="0.24898934"
                        z3="4.24692"
                        zFract="0.19113051"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-0.01042"
                        xFract="-0.0012346"
                        y3="2.11079"
                        yFract="0.2500936"
                        z3="4.15093"
                        zFract="0.18681053"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.10346"
                        xFract="0.24922512"
                        y3="4.21538"
                        yFract="0.49945261"
                        z3="4.22682"
                        zFract="0.19022592"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="2.08255"
                        xFract="0.24674763"
                        y3="2.15096"
                        yFract="0.25485308"
                        z3="6.42195"
                        zFract="0.28901665"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.34561"
                        xFract="0.75184953"
                        y3="0.04064"
                        yFract="0.00481517"
                        z3="8.5363"
                        zFract="0.38417192"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.20819"
                        xFract="0.49860071"
                        y3="6.33432"
                        yFract="0.75051185"
                        z3="4.3200"
                        zFract="0.19441944"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.10076"
                        xFract="0.24890521"
                        y3="0.01888"
                        yFract="0.00223697"
                        z3="4.25432"
                        zFract="0.19146355"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="6.30001"
                        xFract="0.74644668"
                        y3="4.20388"
                        yFract="0.49809005"
                        z3="4.24383"
                        zFract="0.19099145"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="4.2053"
                        xFract="0.49825829"
                        y3="6.35192"
                        yFract="0.75259716"
                        z3="8.52588"
                        zFract="0.38370297"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="0.02793"
                        xFract="0.00330924"
                        y3="2.06621"
                        yFract="0.24481161"
                        z3="8.73375"
                        zFract="0.39305806"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-0.03347"
                        xFract="-0.00396564"
                        y3="6.3558"
                        yFract="0.75305687"
                        z3="4.26159"
                        zFract="0.19179073"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="6.34835"
                        xFract="0.75217417"
                        y3="6.32198"
                        yFract="0.74904976"
                        z3="6.45366"
                        zFract="0.29044374"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.17369"
                        xFract="0.25754621"
                        y3="4.20432"
                        yFract="0.49814218"
                        z3="8.79167"
                        zFract="0.39566472"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.20532"
                        xFract="0.49826066"
                        y3="2.12369"
                        yFract="0.25162204"
                        z3="8.71543"
                        zFract="0.39223357"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.3368"
                        xFract="0.75080569"
                        y3="2.12402"
                        yFract="0.25166114"
                        z3="6.42707"
                        zFract="0.28924707"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="6.26307"
                        xFract="0.74206991"
                        y3="4.22863"
                        yFract="0.50102251"
                        z3="8.54822"
                        zFract="0.38470837"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="-0.01324"
                        xFract="-0.00156872"
                        y3="0.02515"
                        yFract="0.00297986"
                        z3="6.43372"
                        zFract="0.28954635"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.21014"
                        xFract="0.49883175"
                        y3="0.05781"
                        yFract="0.00684953"
                        z3="6.45436"
                        zFract="0.29047525"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="0.00673"
                        xFract="0.00079739"
                        y3="4.21788"
                        yFract="0.49974882"
                        z3="6.22437"
                        zFract="0.28012466"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="2.07433"
                        xFract="0.2457737"
                        y3="6.29317"
                        yFract="0.74563626"
                        z3="6.47216"
                        zFract="0.29127633"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.17068"
                        xFract="0.4941564"
                        y3="4.18473"
                        yFract="0.49582109"
                        z3="6.43745"
                        zFract="0.28971422"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="6.29903"
                        xFract="0.74633057"
                        y3="0.00303"
                        yFract="0.000359"
                        z3="4.29958"
                        zFract="0.19350045"/>
                  <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="-0.0142"
                        xFract="-0.00168246"
                        y3="2.11622"
                        yFract="0.25073697"
                        z3="6.11356"
                        zFract="0.27513771"/>
                  <atom elementType="O"
                        id="a44"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
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</module>
