<?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">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 18 2023 13:19:41) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <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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                        y3="6.3300"
                        yFract="0.7500"
                        z3="9.43950018"
                        zFract="0.42481999"/>
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                        id="a2"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a5"
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a7"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a8"
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                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a10"
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                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.2500"
                        y3="0.0000"
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                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
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                        zFract="0.0000"/>
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                        xFract="0.2500"
                        y3="6.3300"
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                        zFract="0.28485998"/>
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                        x3="2.1100"
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                        id="a20"
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                        xFract="0.0000"
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                        yFract="0.0000"
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                        zFract="0.09495"/>
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                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a23"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
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                        xFract="0.2500"
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                        yFract="0.7500"
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                        id="a26"
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                        xFract="0.5000"
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                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a29"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                  <bond atomRefs2="a37 a57" order="S"/>
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                  <bond atomRefs2="a40 a60" order="S"/>
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               </bondArray>
               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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                  <scalar dataType="xsd:integer">1</scalar>
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                         dictRef="v:pseudopotential"
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
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                           yFract="0.7500"
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                           yFract="0.7500"
                           z3="2.10979"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.28486004"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a5"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           x3="6.3300"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a9"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a14"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a15"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a16"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a17"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="0.0000"
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                           yFract="0.5000"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
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                           id="a21"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a22"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a24"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           id="a25"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="6.32959"
                           zFract="0.28486004"/>
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                           id="a26"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a27"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.4396"
                           zFract="0.37981998"/>
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                           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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="4.2198"
                           zFract="0.18990999"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.7500"
                           y3="0.0000"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="2.10722"
                           xFract="0.24967062"
                           y3="6.31985"
                           yFract="0.74879739"
                           z3="9.40416"
                           zFract="0.42322952"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11256"
                           xFract="0.25030332"
                           y3="2.12573"
                           yFract="0.25186374"
                           z3="6.33548"
                           zFract="0.28512511"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32785"
                           xFract="0.74974526"
                           y3="2.11893"
                           yFract="0.25105806"
                           z3="6.32761"
                           zFract="0.28477093"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00131"
                           xFract="-0.00015521"
                           y3="6.32458"
                           yFract="0.74935782"
                           z3="4.21695"
                           zFract="0.18978173"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29016"
                           xFract="0.5083128"
                           y3="6.31799"
                           yFract="0.74857701"
                           z3="8.41739"
                           zFract="0.37882043"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20861"
                           xFract="0.49865047"
                           y3="2.11609"
                           yFract="0.25072156"
                           z3="8.41391"
                           zFract="0.37866382"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11432"
                           xFract="0.25051185"
                           y3="6.31884"
                           yFract="0.74867773"
                           z3="6.29473"
                           zFract="0.28329118"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32983"
                           xFract="0.74997986"
                           y3="4.23843"
                           yFract="0.50218365"
                           z3="8.41705"
                           zFract="0.37880513"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00092"
                           xFract="-0.000109"
                           y3="4.22403"
                           yFract="0.50047749"
                           z3="6.32648"
                           zFract="0.28472007"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11475"
                           xFract="0.2505628"
                           y3="4.21518"
                           yFract="0.49942891"
                           z3="4.22637"
                           zFract="0.19020567"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01136"
                           xFract="0.00134597"
                           y3="2.11389"
                           yFract="0.2504609"
                           z3="8.42266"
                           zFract="0.37905761"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21635"
                           xFract="0.49956754"
                           y3="4.22158"
                           yFract="0.5001872"
                           z3="6.33533"
                           zFract="0.28511836"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32828"
                           xFract="0.74979621"
                           y3="4.21994"
                           yFract="0.49999289"
                           z3="4.2172"
                           zFract="0.18979298"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10963"
                           xFract="0.24995616"
                           y3="4.1603"
                           yFract="0.49292654"
                           z3="8.45684"
                           zFract="0.38059586"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32638"
                           xFract="0.74957109"
                           y3="6.32317"
                           yFract="0.74919076"
                           z3="6.3391"
                           zFract="0.28528803"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22323"
                           xFract="0.5003827"
                           y3="6.32397"
                           yFract="0.74928555"
                           z3="4.22128"
                           zFract="0.1899766"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.06334"
                           xFract="-0.00750474"
                           y3="6.32076"
                           yFract="0.74890521"
                           z3="8.4555"
                           zFract="0.38053555"/>
                     <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="-0.00203"
                           xFract="-0.00024052"
                           y3="2.11524"
                           yFract="0.25062085"
                           z3="4.21632"
                           zFract="0.18975338"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11341"
                           xFract="0.25040403"
                           y3="0.00378"
                           yFract="0.00044787"
                           z3="4.21898"
                           zFract="0.18987309"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33237"
                           xFract="0.75028081"
                           y3="-0.01443"
                           yFract="-0.00170972"
                           z3="8.44107"
                           zFract="0.37988614"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00533"
                           xFract="-0.00063152"
                           y3="-0.00269"
                           yFract="-0.00031872"
                           z3="6.32929"
                           zFract="0.28484653"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10767"
                           xFract="0.24972393"
                           y3="0.0650"
                           yFract="0.00770142"
                           z3="8.42498"
                           zFract="0.37916202"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22125"
                           xFract="0.5001481"
                           y3="2.11401"
                           yFract="0.25047512"
                           z3="4.22004"
                           zFract="0.18992079"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22528"
                           xFract="0.50062559"
                           y3="-0.00494"
                           yFract="-0.00058531"
                           z3="6.32989"
                           zFract="0.28487354"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32685"
                           xFract="0.74962678"
                           y3="-0.00127"
                           yFract="-0.00015047"
                           z3="4.21989"
                           zFract="0.18991404"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00385"
                           xFract="-0.00045616"
                           y3="2.12442"
                           yFract="0.25170853"
                           z3="6.34098"
                           zFract="0.28537264"/>
                     <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="2.10999"
                           xFract="0.24999882"
                           y3="-0.01346"
                           yFract="-0.00159479"
                           z3="6.33663"
                           zFract="0.28517687"/>
                     <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="0.00382"
                           xFract="0.00045261"
                           y3="-0.0316"
                           yFract="-0.00374408"
                           z3="4.20014"
                           zFract="0.1890252"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0147"
                           xFract="0.00174171"
                           y3="-0.00124"
                           yFract="-0.00014692"
                           z3="8.47092"
                           zFract="0.38122952"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.10942"
                           xFract="0.24993128"
                           y3="2.12116"
                           yFract="0.25132227"
                           z3="4.23792"
                           zFract="0.19072547"/>
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                           xFract="0.25021445"
                           y3="2.09637"
                           yFract="0.24838507"
                           z3="8.44974"
                           zFract="0.38027633"/>
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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="0.50040521"
                           y3="2.09756"
                           yFract="0.24852607"
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                           zFract="0.2855351"/>
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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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                           yFract="0.5000"
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                           xFract="0.24653199"
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                           yFract="0.50118483"
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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 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="0.24974289"
                           y3="6.32206"
                           yFract="0.74905924"
                           z3="9.41186"
                           zFract="0.42357606"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.25023697"
                           y3="2.12231"
                           yFract="0.25145853"
                           z3="6.3342"
                           zFract="0.28506751"/>
                     <atom elementType="Ni"
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                           x3="6.32832"
                           xFract="0.74980095"
                           y3="2.11698"
                           yFract="0.25082701"
                           z3="6.32804"
                           zFract="0.28479028"/>
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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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a8"
                           x3="-0.00102"
                           xFract="-0.00012085"
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                           yFract="0.74949763"
                           z3="4.21757"
                           zFract="0.18980963"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27489"
                           xFract="0.50650355"
                           y3="6.3206"
                           yFract="0.74888626"
                           z3="8.42222"
                           zFract="0.3790378"/>
                     <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="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="Mg"
                           id="a12"
                           x3="4.21109"
                           xFract="0.49894431"
                           y3="2.11477"
                           yFract="0.25056517"
                           z3="8.41951"
                           zFract="0.37891584"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.25040047"
                           y3="6.32127"
                           yFract="0.74896564"
                           z3="6.30232"
                           zFract="0.28363276"/>
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                           id="a15"
                           x3="6.32987"
                           xFract="0.7499846"
                           y3="4.23441"
                           yFract="0.50170735"
                           z3="8.42196"
                           zFract="0.3790261"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00072"
                           xFract="-0.00008531"
                           y3="4.22315"
                           yFract="0.50037322"
                           z3="6.32716"
                           zFract="0.28475068"/>
                     <atom elementType="Mg"
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                           x3="2.11372"
                           xFract="0.25044076"
                           y3="4.21623"
                           yFract="0.49955332"
                           z3="4.22494"
                           zFract="0.19014131"/>
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                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00888"
                           xFract="0.00105213"
                           y3="2.11304"
                           yFract="0.25036019"
                           z3="8.42635"
                           zFract="0.37922367"/>
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                           id="a22"
                           x3="4.21715"
                           xFract="0.49966232"
                           y3="4.22123"
                           yFract="0.50014573"
                           z3="6.33408"
                           zFract="0.28506211"/>
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                           x3="6.32865"
                           xFract="0.74984005"
                           y3="4.21995"
                           yFract="0.49999408"
                           z3="4.21777"
                           zFract="0.18981863"/>
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                           id="a24"
                           x3="2.10971"
                           xFract="0.24996564"
                           y3="4.1733"
                           yFract="0.49446682"
                           z3="8.45308"
                           zFract="0.38042664"/>
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                           x3="6.32717"
                           xFract="0.74966469"
                           y3="6.32466"
                           yFract="0.7493673"
                           z3="6.33703"
                           zFract="0.28519487"/>
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                           x3="4.22253"
                           xFract="0.50029976"
                           y3="6.32528"
                           yFract="0.74944076"
                           z3="4.22096"
                           zFract="0.1899622"/>
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                           x3="-0.04955"
                           xFract="-0.00587085"
                           y3="6.32277"
                           yFract="0.74914336"
                           z3="8.45204"
                           zFract="0.38037984"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="-0.00159"
                           xFract="-0.00018839"
                           y3="2.1141"
                           yFract="0.25048578"
                           z3="4.21708"
                           zFract="0.18978758"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11266"
                           xFract="0.25031517"
                           y3="0.00296"
                           yFract="0.00035071"
                           z3="4.21916"
                           zFract="0.18988119"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75021919"
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                           yFract="-0.00133649"
                           z3="8.44075"
                           zFract="0.37987174"/>
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                           xFract="-0.00049408"
                           y3="-0.00211"
                           yFract="-0.00025"
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                           zFract="0.28484968"/>
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                           x3="2.10818"
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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 id="calculation.position.7">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="2.10363"
                           xFract="0.24924526"
                           y3="6.30946"
                           yFract="0.74756635"
                           z3="9.48224"
                           zFract="0.42674347"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11366"
                           xFract="0.25043365"
                           y3="2.13907"
                           yFract="0.25344431"
                           z3="6.33784"
                           zFract="0.28523132"/>
                     <atom elementType="Ni"
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                           x3="6.32716"
                           xFract="0.74966351"
                           y3="2.1263"
                           yFract="0.25193128"
                           z3="6.32868"
                           zFract="0.28481908"/>
                     <atom elementType="Ni"
                           id="a5"
                           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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="-0.00212"
                           xFract="-0.00025118"
                           y3="6.31908"
                           yFract="0.74870616"
                           z3="4.21546"
                           zFract="0.18971467"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.33845"
                           xFract="0.51403436"
                           y3="6.30921"
                           yFract="0.74753673"
                           z3="8.40302"
                           zFract="0.37817372"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20285"
                           xFract="0.49796801"
                           y3="2.12089"
                           yFract="0.25129028"
                           z3="8.39456"
                           zFract="0.37779298"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.11616"
                           xFract="0.25072986"
                           y3="6.30984"
                           yFract="0.74761137"
                           z3="6.27279"
                           zFract="0.28230378"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32994"
                           xFract="0.74999289"
                           y3="4.24984"
                           yFract="0.50353555"
                           z3="8.40085"
                           zFract="0.37807606"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00003"
                           xFract="-0.00000355"
                           y3="4.22889"
                           yFract="0.50105332"
                           z3="6.32216"
                           zFract="0.28452565"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11722"
                           xFract="0.25085545"
                           y3="4.21202"
                           yFract="0.4990545"
                           z3="4.22945"
                           zFract="0.19034428"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.01707"
                           xFract="0.00202251"
                           y3="2.11748"
                           yFract="0.25088626"
                           z3="8.41016"
                           zFract="0.37849505"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21202"
                           xFract="0.4990545"
                           y3="4.22388"
                           yFract="0.50045972"
                           z3="6.33966"
                           zFract="0.28531323"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3279"
                           xFract="0.74975118"
                           y3="4.22064"
                           yFract="0.50007583"
                           z3="4.21518"
                           zFract="0.18970207"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10929"
                           xFract="0.24991588"
                           y3="4.11626"
                           yFract="0.48770853"
                           z3="8.46975"
                           zFract="0.38117687"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32579"
                           xFract="0.74950118"
                           y3="6.31755"
                           yFract="0.74852488"
                           z3="6.34273"
                           zFract="0.2854514"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22596"
                           xFract="0.50070616"
                           y3="6.31847"
                           yFract="0.74863389"
                           z3="4.22272"
                           zFract="0.1900414"/>
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                           id="a27"
                           x3="-0.10907"
                           xFract="-0.01292299"
                           y3="6.31345"
                           yFract="0.7480391"
                           z3="8.4689"
                           zFract="0.38113861"/>
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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="-0.00392"
                           xFract="-0.00046445"
                           y3="2.1198"
                           yFract="0.25116114"
                           z3="4.21389"
                           zFract="0.18964401"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11488"
                           xFract="0.2505782"
                           y3="0.0063"
                           yFract="0.00074645"
                           z3="4.2196"
                           zFract="0.18990099"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33405"
                           xFract="0.75047986"
                           y3="-0.02142"
                           yFract="-0.00253791"
                           z3="8.44378"
                           zFract="0.3800081"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00841"
                           xFract="-0.00099645"
                           y3="-0.0072"
                           yFract="-0.00085308"
                           z3="6.32823"
                           zFract="0.28479883"/>
                     <atom elementType="Zn"
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                           x3="2.1062"
                           xFract="0.24954976"
                           y3="0.10982"
                           yFract="0.01301185"
                           z3="8.41451"
                           zFract="0.37869082"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22246"
                           xFract="0.50029147"
                           y3="2.11796"
                           yFract="0.25094313"
                           z3="4.22121"
                           zFract="0.18997345"/>
                     <atom elementType="Zn"
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                           x3="4.22837"
                           xFract="0.50099171"
                           y3="-0.00953"
                           yFract="-0.00112915"
                           z3="6.33163"
                           zFract="0.28495185"/>
                     <atom elementType="Zn"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32563"
                           xFract="0.74948223"
                           y3="-0.00308"
                           yFract="-0.00036493"
                           z3="4.21937"
                           zFract="0.18989064"/>
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                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.0066"
                           xFract="-0.00078199"
                           y3="2.13459"
                           yFract="0.25291351"
                           z3="6.34986"
                           zFract="0.28577228"/>
                     <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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                           x3="2.10983"
                           xFract="0.24997986"
                           y3="-0.02188"
                           yFract="-0.00259242"
                           z3="6.34134"
                           zFract="0.28538884"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00087204"
                           y3="-0.05998"
                           yFract="-0.00710664"
                           z3="4.18464"
                           zFract="0.18832763"/>
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                           xFract="0.00285071"
                           y3="-0.00325"
                           yFract="-0.00038507"
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                     <atom elementType="O"
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                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
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                     <bond atomRefs2="a26 a73" order="S"/>
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                     <bond atomRefs2="a27 a68" 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 a42" order="S"/>
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                     <bond atomRefs2="a29 a67" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="2.1024"
                           xFract="0.24909953"
                           y3="6.29977"
                           yFract="0.74641825"
                           z3="9.4905"
                           zFract="0.42711521"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11316"
                           xFract="0.25037441"
                           y3="2.15603"
                           yFract="0.25545379"
                           z3="6.33202"
                           zFract="0.2849694"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32862"
                           xFract="0.74983649"
                           y3="2.13389"
                           yFract="0.25283057"
                           z3="6.34053"
                           zFract="0.28535239"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.00225"
                           xFract="0.00026659"
                           y3="6.3127"
                           yFract="0.74795024"
                           z3="4.20717"
                           zFract="0.18934158"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.35533"
                           xFract="0.51603436"
                           y3="6.3047"
                           yFract="0.74700237"
                           z3="8.39612"
                           zFract="0.37786319"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21025"
                           xFract="0.49884479"
                           y3="2.12464"
                           yFract="0.2517346"
                           z3="8.38004"
                           zFract="0.37713951"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.1138"
                           xFract="0.25045024"
                           y3="6.30046"
                           yFract="0.7465"
                           z3="6.26271"
                           zFract="0.28185014"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33028"
                           xFract="0.75003318"
                           y3="4.24791"
                           yFract="0.50330687"
                           z3="8.38833"
                           zFract="0.3775126"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00638"
                           xFract="0.00075592"
                           y3="4.23914"
                           yFract="0.50226777"
                           z3="6.31425"
                           zFract="0.28416967"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11706"
                           xFract="0.25083649"
                           y3="4.2102"
                           yFract="0.49883886"
                           z3="4.22251"
                           zFract="0.19003195"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00974"
                           xFract="0.00115403"
                           y3="2.12155"
                           yFract="0.25136848"
                           z3="8.40104"
                           zFract="0.37808461"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.20254"
                           xFract="0.49793128"
                           y3="4.22924"
                           yFract="0.50109479"
                           z3="6.34347"
                           zFract="0.2854847"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32848"
                           xFract="0.74981991"
                           y3="4.22288"
                           yFract="0.50034123"
                           z3="4.21362"
                           zFract="0.18963186"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1083"
                           xFract="0.24979858"
                           y3="4.08264"
                           yFract="0.48372512"
                           z3="8.48304"
                           zFract="0.38177498"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32911"
                           xFract="0.74989455"
                           y3="6.31084"
                           yFract="0.74772986"
                           z3="6.33645"
                           zFract="0.28516877"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.22949"
                           xFract="0.50112441"
                           y3="6.31096"
                           yFract="0.74774408"
                           z3="4.22547"
                           zFract="0.19016517"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14179"
                           xFract="-0.01679976"
                           y3="6.30636"
                           yFract="0.74719905"
                           z3="8.48457"
                           zFract="0.38184383"/>
                     <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="-0.00566"
                           xFract="-0.00067062"
                           y3="2.12559"
                           yFract="0.25184716"
                           z3="4.21284"
                           zFract="0.18959676"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11447"
                           xFract="0.25052962"
                           y3="0.00879"
                           yFract="0.00104147"
                           z3="4.22509"
                           zFract="0.19014806"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33474"
                           xFract="0.75056161"
                           y3="-0.01254"
                           yFract="-0.00148578"
                           z3="8.45128"
                           zFract="0.38034563"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00744"
                           xFract="-0.00088152"
                           y3="-0.01884"
                           yFract="-0.00223223"
                           z3="6.32739"
                           zFract="0.28476103"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10706"
                           xFract="0.24965166"
                           y3="0.12567"
                           yFract="0.01488981"
                           z3="8.40749"
                           zFract="0.37837489"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2236"
                           xFract="0.50042654"
                           y3="2.1234"
                           yFract="0.25158768"
                           z3="4.22529"
                           zFract="0.19015707"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22772"
                           xFract="0.50091469"
                           y3="-0.01718"
                           yFract="-0.00203555"
                           z3="6.33925"
                           zFract="0.28529478"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3262"
                           xFract="0.74954976"
                           y3="-0.00693"
                           yFract="-0.00082109"
                           z3="4.21773"
                           zFract="0.18981683"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00779"
                           xFract="-0.00092299"
                           y3="2.14123"
                           yFract="0.25370024"
                           z3="6.35584"
                           zFract="0.2860414"/>
                     <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="2.10666"
                           xFract="0.24960427"
                           y3="-0.02184"
                           yFract="-0.00258768"
                           z3="6.33949"
                           zFract="0.28530558"/>
                     <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="0.01222"
                           xFract="0.00144787"
                           y3="-0.0994"
                           yFract="-0.01177725"
                           z3="4.16977"
                           zFract="0.18765842"/>
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                           xFract="0.00286256"
                           y3="-0.00908"
                           yFract="-0.00107583"
                           z3="8.52482"
                           zFract="0.38365527"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2491955"
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                           yFract="0.25279858"
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                           xFract="0.25068365"
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                           yFract="0.24777725"
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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="0.50079028"
                           y3="2.0709"
                           yFract="0.2453673"
                           z3="6.36464"
                           zFract="0.28643744"/>
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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="0.75033175"
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                           zFract="0.28471197"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49896209"
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                           yFract="-0.00385664"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75078555"
                           y3="2.08519"
                           yFract="0.24706043"
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                           zFract="0.19227048"/>
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                           xFract="0.74914573"
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                           yFract="0.25221801"
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                           zFract="0.38180603"/>
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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="0.0104218"
                           y3="6.30247"
                           yFract="0.74673815"
                           z3="6.21267"
                           zFract="0.27959811"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
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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="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="2.09952"
                           xFract="0.24875829"
                           y3="6.28731"
                           yFract="0.74494194"
                           z3="9.53613"
                           zFract="0.42916877"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.11156"
                           xFract="0.25018483"
                           y3="2.17057"
                           yFract="0.25717654"
                           z3="6.32441"
                           zFract="0.28462691"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33162"
                           xFract="0.75019194"
                           y3="2.13673"
                           yFract="0.25316706"
                           z3="6.35739"
                           zFract="0.28611116"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01276"
                           xFract="0.00151185"
                           y3="6.31177"
                           yFract="0.74784005"
                           z3="4.18842"
                           zFract="0.18849775"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.33357"
                           xFract="0.51345616"
                           y3="6.3066"
                           yFract="0.74722749"
                           z3="8.40314"
                           zFract="0.37817912"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22591"
                           xFract="0.50070024"
                           y3="2.1259"
                           yFract="0.25188389"
                           z3="8.37829"
                           zFract="0.37706076"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10792"
                           xFract="0.24975355"
                           y3="6.2940"
                           yFract="0.7457346"
                           z3="6.26632"
                           zFract="0.2820126"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32993"
                           xFract="0.74999171"
                           y3="4.23581"
                           yFract="0.50187322"
                           z3="8.38462"
                           zFract="0.37734563"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01476"
                           xFract="0.00174882"
                           y3="4.25094"
                           yFract="0.50366588"
                           z3="6.30584"
                           zFract="0.28379118"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11417"
                           xFract="0.25049408"
                           y3="4.21084"
                           yFract="0.49891469"
                           z3="4.20475"
                           zFract="0.18923267"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.00602"
                           xFract="-0.00071327"
                           y3="2.12387"
                           yFract="0.25164336"
                           z3="8.39975"
                           zFract="0.37802655"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19084"
                           xFract="0.49654502"
                           y3="4.23617"
                           yFract="0.50191588"
                           z3="6.34609"
                           zFract="0.28560261"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32849"
                           xFract="0.74982109"
                           y3="4.22472"
                           yFract="0.50055924"
                           z3="4.21295"
                           zFract="0.18960171"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10688"
                           xFract="0.24963033"
                           y3="4.07293"
                           yFract="0.48257464"
                           z3="8.49511"
                           zFract="0.38231818"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33412"
                           xFract="0.75048815"
                           y3="6.30569"
                           yFract="0.74711967"
                           z3="6.32448"
                           zFract="0.28463006"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23314"
                           xFract="0.50155687"
                           y3="6.30467"
                           yFract="0.74699882"
                           z3="4.22854"
                           zFract="0.19030333"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.15208"
                           xFract="-0.01801896"
                           y3="6.30211"
                           yFract="0.7466955"
                           z3="8.50039"
                           zFract="0.38255581"/>
                     <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="-0.00767"
                           xFract="-0.00090877"
                           y3="2.13012"
                           yFract="0.25238389"
                           z3="4.21397"
                           zFract="0.18964761"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11292"
                           xFract="0.25034597"
                           y3="0.01074"
                           yFract="0.00127251"
                           z3="4.23283"
                           zFract="0.1904964"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33388"
                           xFract="0.75045972"
                           y3="0.0066"
                           yFract="0.00078199"
                           z3="8.46262"
                           zFract="0.38085599"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00411"
                           xFract="-0.00048697"
                           y3="-0.03396"
                           yFract="-0.0040237"
                           z3="6.3279"
                           zFract="0.28478398"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10992"
                           xFract="0.24999052"
                           y3="0.10854"
                           yFract="0.01286019"
                           z3="8.40805"
                           zFract="0.37840009"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22553"
                           xFract="0.50065521"
                           y3="2.1277"
                           yFract="0.25209716"
                           z3="4.23187"
                           zFract="0.1904532"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2250"
                           xFract="0.50059242"
                           y3="-0.0247"
                           yFract="-0.00292654"
                           z3="6.3506"
                           zFract="0.28580558"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32762"
                           xFract="0.74971801"
                           y3="-0.01083"
                           yFract="-0.00128318"
                           z3="4.21692"
                           zFract="0.18978038"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00704"
                           xFract="-0.00083412"
                           y3="2.1427"
                           yFract="0.25387441"
                           z3="6.35551"
                           zFract="0.28602655"/>
                     <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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                           x3="2.09989"
                           xFract="0.24880213"
                           y3="-0.0146"
                           yFract="-0.00172986"
                           z3="6.33418"
                           zFract="0.28506661"/>
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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="0.00209716"
                           y3="-0.13869"
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                           zFract="0.18726868"/>
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                           xFract="0.00169313"
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                           yFract="-0.00197986"
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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">
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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="0.24877133"
                           y3="6.28289"
                           yFract="0.74441825"
                           z3="9.53605"
                           zFract="0.42916517"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11063"
                           xFract="0.25007464"
                           y3="2.17553"
                           yFract="0.25776422"
                           z3="6.3236"
                           zFract="0.28459046"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33333"
                           xFract="0.75039455"
                           y3="2.13568"
                           yFract="0.25304265"
                           z3="6.36439"
                           zFract="0.28642619"/>
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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"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01906"
                           xFract="0.00225829"
                           y3="6.31429"
                           yFract="0.74813863"
                           z3="4.17607"
                           zFract="0.18794194"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.31723"
                           xFract="0.51152014"
                           y3="6.30975"
                           yFract="0.74760071"
                           z3="8.41214"
                           zFract="0.37858416"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23293"
                           xFract="0.50153199"
                           y3="2.12577"
                           yFract="0.25186848"
                           z3="8.38191"
                           zFract="0.37722367"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10393"
                           xFract="0.24928081"
                           y3="6.29201"
                           yFract="0.74549882"
                           z3="6.26977"
                           zFract="0.28216787"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32896"
                           xFract="0.74987678"
                           y3="4.23038"
                           yFract="0.50122986"
                           z3="8.38562"
                           zFract="0.37739064"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01803"
                           xFract="0.00213626"
                           y3="4.25651"
                           yFract="0.50432583"
                           z3="6.30171"
                           zFract="0.28360531"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11188"
                           xFract="0.25022275"
                           y3="4.21207"
                           yFract="0.49906043"
                           z3="4.19397"
                           zFract="0.18874752"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="-0.01327"
                           xFract="-0.00157227"
                           y3="2.12395"
                           yFract="0.25165284"
                           z3="8.40171"
                           zFract="0.37811476"/>
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                           id="a22"
                           x3="4.18494"
                           xFract="0.49584597"
                           y3="4.23994"
                           yFract="0.50236256"
                           z3="6.34728"
                           zFract="0.28565617"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32766"
                           xFract="0.74972275"
                           y3="4.22488"
                           yFract="0.5005782"
                           z3="4.21279"
                           zFract="0.18959451"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10596"
                           xFract="0.24952133"
                           y3="4.07641"
                           yFract="0.48298697"
                           z3="8.50159"
                           zFract="0.38260981"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33641"
                           xFract="0.75075948"
                           y3="6.30406"
                           yFract="0.74692654"
                           z3="6.31857"
                           zFract="0.28436409"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23514"
                           xFract="0.50179384"
                           y3="6.30265"
                           yFract="0.74675948"
                           z3="4.23013"
                           zFract="0.19037489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.1515"
                           xFract="-0.01795024"
                           y3="6.30135"
                           yFract="0.74660545"
                           z3="8.50908"
                           zFract="0.38294689"/>
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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="-0.00927"
                           xFract="-0.00109834"
                           y3="2.1314"
                           yFract="0.25253555"
                           z3="4.21538"
                           zFract="0.18971107"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.11227"
                           xFract="0.25026896"
                           y3="0.01169"
                           yFract="0.00138507"
                           z3="4.23645"
                           zFract="0.19065932"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="6.3330"
                           xFract="0.75035545"
                           y3="0.01547"
                           yFract="0.00183294"
                           z3="8.46966"
                           zFract="0.38117282"/>
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                           id="a35"
                           x3="-0.00287"
                           xFract="-0.00034005"
                           y3="-0.04176"
                           yFract="-0.00494787"
                           z3="6.32888"
                           zFract="0.28482808"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11138"
                           xFract="0.25016351"
                           y3="0.09561"
                           yFract="0.0113282"
                           z3="8.41103"
                           zFract="0.3785342"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22728"
                           xFract="0.50086256"
                           y3="2.12881"
                           yFract="0.25222867"
                           z3="4.23612"
                           zFract="0.19064446"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22401"
                           xFract="0.50047512"
                           y3="-0.02763"
                           yFract="-0.0032737"
                           z3="6.3569"
                           zFract="0.28608911"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32812"
                           xFract="0.74977725"
                           y3="-0.01237"
                           yFract="-0.00146564"
                           z3="4.21776"
                           zFract="0.18981818"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00638"
                           xFract="-0.00075592"
                           y3="2.14223"
                           yFract="0.25381872"
                           z3="6.3534"
                           zFract="0.28593159"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a23 a75" order="S"/>
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                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a80" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
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                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a26 a73" order="S"/>
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                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
                     <bond atomRefs2="a28 a44" order="S"/>
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                     <bond atomRefs2="a29 a50" order="S"/>
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                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="2.09826"
                           xFract="0.248609"
                           y3="6.27787"
                           yFract="0.74382346"
                           z3="9.5466"
                           zFract="0.42963996"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.17623"
                           yFract="0.25784716"
                           z3="6.3274"
                           zFract="0.28476148"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3346"
                           xFract="0.75054502"
                           y3="2.1329"
                           yFract="0.25271327"
                           z3="6.36663"
                           zFract="0.286527"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02343"
                           xFract="0.00277607"
                           y3="6.31796"
                           yFract="0.74857346"
                           z3="4.16638"
                           zFract="0.18750585"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.30627"
                           xFract="0.51022156"
                           y3="6.31356"
                           yFract="0.74805213"
                           z3="8.42426"
                           zFract="0.37912961"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23502"
                           xFract="0.50177962"
                           y3="2.12513"
                           yFract="0.25179265"
                           z3="8.38786"
                           zFract="0.37749145"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10047"
                           xFract="0.24887085"
                           y3="6.29187"
                           yFract="0.74548223"
                           z3="6.27217"
                           zFract="0.28227588"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32724"
                           xFract="0.74967299"
                           y3="4.22974"
                           yFract="0.50115403"
                           z3="8.38824"
                           zFract="0.37750855"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01851"
                           xFract="0.00219313"
                           y3="4.25983"
                           yFract="0.50471919"
                           z3="6.29874"
                           zFract="0.28347165"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10954"
                           xFract="0.2499455"
                           y3="4.21359"
                           yFract="0.49924052"
                           z3="4.18624"
                           zFract="0.18839964"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.01579"
                           xFract="-0.00187085"
                           y3="2.12296"
                           yFract="0.25153555"
                           z3="8.40503"
                           zFract="0.37826418"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.18106"
                           xFract="0.49538626"
                           y3="4.24281"
                           yFract="0.50270261"
                           z3="6.34838"
                           zFract="0.28570567"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32596"
                           xFract="0.74952133"
                           y3="4.22413"
                           yFract="0.50048934"
                           z3="4.21261"
                           zFract="0.18958641"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10493"
                           xFract="0.24939929"
                           y3="4.08483"
                           yFract="0.4839846"
                           z3="8.50724"
                           zFract="0.38286409"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33736"
                           xFract="0.75087204"
                           y3="6.30381"
                           yFract="0.74689692"
                           z3="6.31542"
                           zFract="0.28422232"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.23696"
                           xFract="0.50200948"
                           y3="6.3025"
                           yFract="0.74674171"
                           z3="4.23129"
                           zFract="0.19042709"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14823"
                           xFract="-0.0175628"
                           y3="6.30221"
                           yFract="0.74670735"
                           z3="8.51672"
                           zFract="0.38329073"/>
                     <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="-0.0112"
                           xFract="-0.00132701"
                           y3="2.13115"
                           yFract="0.25250592"
                           z3="4.21719"
                           zFract="0.18979253"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11235"
                           xFract="0.25027844"
                           y3="0.01265"
                           yFract="0.00149882"
                           z3="4.23827"
                           zFract="0.19074122"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33213"
                           xFract="0.75025237"
                           y3="0.01871"
                           yFract="0.00221682"
                           z3="8.47627"
                           zFract="0.3814703"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00323"
                           xFract="-0.0003827"
                           y3="-0.0471"
                           yFract="-0.00558057"
                           z3="6.33055"
                           zFract="0.28490324"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11202"
                           xFract="0.25023934"
                           y3="0.08601"
                           yFract="0.01019076"
                           z3="8.41587"
                           zFract="0.37875203"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22939"
                           xFract="0.50111256"
                           y3="2.12837"
                           yFract="0.25217654"
                           z3="4.24018"
                           zFract="0.19082718"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22433"
                           xFract="0.50051303"
                           y3="-0.02868"
                           yFract="-0.0033981"
                           z3="6.36193"
                           zFract="0.28631548"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3280"
                           xFract="0.74976303"
                           y3="-0.01319"
                           yFract="-0.0015628"
                           z3="4.22003"
                           zFract="0.18992034"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00586"
                           xFract="-0.00069431"
                           y3="2.14143"
                           yFract="0.25372393"
                           z3="6.3507"
                           zFract="0.28581008"/>
                     <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="2.09082"
                           xFract="0.24772749"
                           y3="-0.00546"
                           yFract="-0.00064692"
                           z3="6.33434"
                           zFract="0.28507381"/>
                     <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="0.02365"
                           xFract="0.00280213"
                           y3="-0.16646"
                           yFract="-0.01972275"
                           z3="4.1586"
                           zFract="0.18715572"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00048"
                           xFract="0.00005687"
                           y3="-0.02444"
                           yFract="-0.00289573"
                           z3="8.56044"
                           zFract="0.38525833"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2468519"
                           y3="2.13128"
                           yFract="0.25252133"
                           z3="4.28884"
                           zFract="0.1930171"/>
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                           xFract="0.25105924"
                           y3="2.10042"
                           yFract="0.24886493"
                           z3="8.4848"
                           zFract="0.38185419"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5006019"
                           y3="2.04048"
                           yFract="0.24176303"
                           z3="6.36258"
                           zFract="0.28634473"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75186256"
                           y3="0.06894"
                           yFract="0.00816825"
                           z3="6.34422"
                           zFract="0.28551845"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49802251"
                           y3="-0.0370"
                           yFract="-0.00438389"
                           z3="4.18067"
                           zFract="0.18814896"/>
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                           xFract="0.50127014"
                           y3="-0.04128"
                           yFract="-0.004891"
                           z3="8.57135"
                           zFract="0.38574932"/>
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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="6.35433"
                           xFract="0.7528827"
                           y3="2.06397"
                           yFract="0.24454621"
                           z3="4.29466"
                           zFract="0.19327903"/>
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                           x3="6.31977"
                           xFract="0.74878791"
                           y3="2.14121"
                           yFract="0.25369787"
                           z3="8.49325"
                           zFract="0.38223447"/>
                     <atom elementType="O"
                           id="a62"
                           x3="0.0000"
                           xFract="0.0000"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="2.0948"
                           xFract="0.24819905"
                           y3="6.26824"
                           yFract="0.74268246"
                           z3="9.5668"
                           zFract="0.43054905"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10901"
                           xFract="0.2498827"
                           y3="2.17195"
                           yFract="0.25734005"
                           z3="6.34079"
                           zFract="0.28536409"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33641"
                           xFract="0.75075948"
                           y3="2.12603"
                           yFract="0.25189929"
                           z3="6.36576"
                           zFract="0.28648785"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02941"
                           xFract="0.0034846"
                           y3="6.32415"
                           yFract="0.74930687"
                           z3="4.15327"
                           zFract="0.18691584"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29391"
                           xFract="0.50875711"
                           y3="6.32164"
                           yFract="0.74900948"
                           z3="8.45201"
                           zFract="0.38037849"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23239"
                           xFract="0.50146801"
                           y3="2.12327"
                           yFract="0.25157227"
                           z3="8.40183"
                           zFract="0.37812016"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09461"
                           xFract="0.24817654"
                           y3="6.29461"
                           yFract="0.74580687"
                           z3="6.2747"
                           zFract="0.28238974"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.32283"
                           xFract="0.74915047"
                           y3="4.23534"
                           yFract="0.50181754"
                           z3="8.39455"
                           zFract="0.37779253"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0158"
                           xFract="0.00187204"
                           y3="4.26368"
                           yFract="0.50517536"
                           z3="6.29407"
                           zFract="0.28326148"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10502"
                           xFract="0.24940995"
                           y3="4.21653"
                           yFract="0.49958886"
                           z3="4.17618"
                           zFract="0.18794689"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.01429"
                           xFract="-0.00169313"
                           y3="2.11979"
                           yFract="0.25115995"
                           z3="8.41278"
                           zFract="0.37861296"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17603"
                           xFract="0.49479028"
                           y3="4.2476"
                           yFract="0.50327014"
                           z3="6.35082"
                           zFract="0.28581548"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.32103"
                           xFract="0.7489372"
                           y3="4.22166"
                           yFract="0.50019668"
                           z3="4.21179"
                           zFract="0.1895495"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10233"
                           xFract="0.24909123"
                           y3="4.10552"
                           yFract="0.48643602"
                           z3="8.51791"
                           zFract="0.38334428"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33715"
                           xFract="0.75084716"
                           y3="6.30512"
                           yFract="0.74705213"
                           z3="6.31304"
                           zFract="0.28411521"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24067"
                           xFract="0.50244905"
                           y3="6.30444"
                           yFract="0.74697156"
                           z3="4.23337"
                           zFract="0.1905207"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14002"
                           xFract="-0.01659005"
                           y3="6.30611"
                           yFract="0.74716943"
                           z3="8.53133"
                           zFract="0.38394824"/>
                     <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="-0.0152"
                           xFract="-0.00180095"
                           y3="2.1284"
                           yFract="0.25218009"
                           z3="4.22126"
                           zFract="0.1899757"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11389"
                           xFract="0.2504609"
                           y3="0.01515"
                           yFract="0.00179502"
                           z3="4.24009"
                           zFract="0.19082313"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33069"
                           xFract="0.75008175"
                           y3="0.01743"
                           yFract="0.00206517"
                           z3="8.48967"
                           zFract="0.38207336"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.00625"
                           xFract="-0.00074052"
                           y3="-0.05452"
                           yFract="-0.00645972"
                           z3="6.33518"
                           zFract="0.28511161"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11189"
                           xFract="0.25022393"
                           y3="0.07207"
                           yFract="0.0085391"
                           z3="8.42838"
                           zFract="0.37931503"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23374"
                           xFract="0.50162796"
                           y3="2.1254"
                           yFract="0.25182464"
                           z3="4.24819"
                           zFract="0.19118767"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22674"
                           xFract="0.50079858"
                           y3="-0.02883"
                           yFract="-0.00341588"
                           z3="6.37111"
                           zFract="0.28672862"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32692"
                           xFract="0.74963507"
                           y3="-0.01456"
                           yFract="-0.00172512"
                           z3="4.22675"
                           zFract="0.19022277"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.0050"
                           xFract="-0.00059242"
                           y3="2.14022"
                           yFract="0.25358057"
                           z3="6.34547"
                           zFract="0.28557471"/>
                     <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="2.08217"
                           xFract="0.24670261"
                           y3="0.00041"
                           yFract="0.00004858"
                           z3="6.34336"
                           zFract="0.28547975"/>
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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="0.02944"
                           xFract="0.00348815"
                           y3="-0.17501"
                           yFract="-0.02073578"
                           z3="4.15978"
                           zFract="0.18720882"/>
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                           xFract="-0.00143483"
                           y3="-0.03125"
                           yFract="-0.00370261"
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                           zFract="0.38550855"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.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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                  <atomArray>
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                           xFract="0.2481327"
                           y3="6.2663"
                           yFract="0.74245261"
                           z3="9.56697"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10877"
                           xFract="0.24985427"
                           y3="2.16999"
                           yFract="0.25710782"
                           z3="6.34488"
                           zFract="0.28554815"/>
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                           x3="6.3367"
                           xFract="0.75079384"
                           y3="2.12444"
                           yFract="0.2517109"
                           z3="6.3650"
                           zFract="0.28645365"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03041"
                           xFract="0.00360308"
                           y3="6.32467"
                           yFract="0.74936848"
                           z3="4.15187"
                           zFract="0.18685284"/>
                     <atom elementType="Ni"
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                           x3="4.29312"
                           xFract="0.50866351"
                           y3="6.32358"
                           yFract="0.74923934"
                           z3="8.45922"
                           zFract="0.38070297"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.23059"
                           xFract="0.50125474"
                           y3="2.12274"
                           yFract="0.25150948"
                           z3="8.40529"
                           zFract="0.37827588"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09344"
                           xFract="0.24803791"
                           y3="6.29593"
                           yFract="0.74596327"
                           z3="6.27468"
                           zFract="0.28238884"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3216"
                           xFract="0.74900474"
                           y3="4.23797"
                           yFract="0.50212915"
                           z3="8.39594"
                           zFract="0.37785509"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.01456"
                           xFract="0.00172512"
                           y3="4.26424"
                           yFract="0.50524171"
                           z3="6.29303"
                           zFract="0.28321467"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10399"
                           xFract="0.24928791"
                           y3="4.21711"
                           yFract="0.49965758"
                           z3="4.17496"
                           zFract="0.18789199"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="-0.0128"
                           xFract="-0.00151659"
                           y3="2.1189"
                           yFract="0.2510545"
                           z3="8.41466"
                           zFract="0.37869757"/>
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                           id="a22"
                           x3="4.17522"
                           xFract="0.49469431"
                           y3="4.24871"
                           yFract="0.50340166"
                           z3="6.35158"
                           zFract="0.28584968"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31946"
                           xFract="0.74875118"
                           y3="4.22098"
                           yFract="0.50011611"
                           z3="4.21137"
                           zFract="0.1895306"/>
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                           id="a24"
                           x3="2.10148"
                           xFract="0.24899052"
                           y3="4.1104"
                           yFract="0.48701422"
                           z3="8.52059"
                           zFract="0.3834649"/>
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                           id="a25"
                           x3="6.33665"
                           xFract="0.75078791"
                           y3="6.30573"
                           yFract="0.74712441"
                           z3="6.31313"
                           zFract="0.28411926"/>
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                           id="a26"
                           x3="4.24171"
                           xFract="0.50257227"
                           y3="6.3052"
                           yFract="0.74706161"
                           z3="4.23394"
                           zFract="0.19054635"/>
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                           id="a27"
                           x3="-0.13832"
                           xFract="-0.01638863"
                           y3="6.30743"
                           yFract="0.74732583"
                           z3="8.53505"
                           zFract="0.38411566"/>
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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="-0.01612"
                           xFract="-0.00190995"
                           y3="2.1273"
                           yFract="0.25204976"
                           z3="4.22231"
                           zFract="0.19002295"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.1146"
                           xFract="0.25054502"
                           y3="0.01603"
                           yFract="0.00189929"
                           z3="4.24042"
                           zFract="0.19083798"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7500545"
                           y3="0.01581"
                           yFract="0.00187322"
                           z3="8.49327"
                           zFract="0.38223537"/>
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                           id="a35"
                           x3="-0.00741"
                           xFract="-0.00087796"
                           y3="-0.05584"
                           yFract="-0.00661611"
                           z3="6.33665"
                           zFract="0.28517777"/>
                     <atom elementType="Zn"
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                           xFract="0.25018246"
                           y3="0.06971"
                           yFract="0.00825948"
                           z3="8.43204"
                           zFract="0.37947975"/>
                     <atom elementType="Zn"
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                           xFract="0.50174408"
                           y3="2.12433"
                           yFract="0.25169787"
                           z3="4.25019"
                           zFract="0.19127768"/>
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                           xFract="0.50090284"
                           y3="-0.02873"
                           yFract="-0.00340403"
                           z3="6.3735"
                           zFract="0.28683618"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32651"
                           xFract="0.74958649"
                           y3="-0.01508"
                           yFract="-0.00178673"
                           z3="4.22884"
                           zFract="0.19031683"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00057109"
                           y3="2.14025"
                           yFract="0.25358412"
                           z3="6.3445"
                           zFract="0.28553105"/>
                     <atom elementType="O"
                           id="a44"
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                           xFract="0.2500"
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                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
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                     <bond atomRefs2="a31 a59" order="S"/>
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                     <bond atomRefs2="a32 a47" order="S"/>
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                     <bond atomRefs2="a33 a59" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
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                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="2.08652"
                           xFract="0.24721801"
                           y3="6.25346"
                           yFract="0.74093128"
                           z3="9.60196"
                           zFract="0.43213141"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10754"
                           xFract="0.24970853"
                           y3="2.15891"
                           yFract="0.25579502"
                           z3="6.36187"
                           zFract="0.28631278"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33663"
                           xFract="0.75078555"
                           y3="2.12064"
                           yFract="0.25126066"
                           z3="6.36256"
                           zFract="0.28634383"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03255"
                           xFract="0.00385664"
                           y3="6.32122"
                           yFract="0.74895972"
                           z3="4.15927"
                           zFract="0.18718587"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.30074"
                           xFract="0.50956635"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="8.48716"
                           zFract="0.3819604"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21959"
                           xFract="0.49995142"
                           y3="2.12056"
                           yFract="0.25125118"
                           z3="8.41676"
                           zFract="0.37879208"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09184"
                           xFract="0.24784834"
                           y3="6.30527"
                           yFract="0.74706991"
                           z3="6.2710"
                           zFract="0.28222322"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31676"
                           xFract="0.74843128"
                           y3="4.25263"
                           yFract="0.50386611"
                           z3="8.39858"
                           zFract="0.3779739"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00743"
                           xFract="0.00088033"
                           y3="4.26411"
                           yFract="0.5052263"
                           z3="6.29016"
                           zFract="0.28308551"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10146"
                           xFract="0.24898815"
                           y3="4.21766"
                           yFract="0.49972275"
                           z3="4.17884"
                           zFract="0.18806661"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.0028"
                           xFract="-0.00033175"
                           y3="2.11591"
                           yFract="0.25070024"
                           z3="8.42052"
                           zFract="0.3789613"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17445"
                           xFract="0.49460308"
                           y3="4.25261"
                           yFract="0.50386374"
                           z3="6.35563"
                           zFract="0.28603195"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31125"
                           xFract="0.74777844"
                           y3="4.21854"
                           yFract="0.49982701"
                           z3="4.20784"
                           zFract="0.18937174"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09654"
                           xFract="0.24840521"
                           y3="4.12393"
                           yFract="0.4886173"
                           z3="8.53045"
                           zFract="0.38390864"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.33168"
                           xFract="0.75019905"
                           y3="6.30961"
                           yFract="0.74758412"
                           z3="6.3170"
                           zFract="0.28429343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24639"
                           xFract="0.50312678"
                           y3="6.30889"
                           yFract="0.74749882"
                           z3="4.23667"
                           zFract="0.19066922"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.13569"
                           xFract="-0.01607701"
                           y3="6.31388"
                           yFract="0.74809005"
                           z3="8.54977"
                           zFract="0.38477813"/>
                     <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="-0.0183"
                           xFract="-0.00216825"
                           y3="2.12039"
                           yFract="0.25123104"
                           z3="4.22607"
                           zFract="0.19019217"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11919"
                           xFract="0.25108886"
                           y3="0.02143"
                           yFract="0.0025391"
                           z3="4.24211"
                           zFract="0.19091404"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33065"
                           xFract="0.75007701"
                           y3="0.00464"
                           yFract="0.00054976"
                           z3="8.50907"
                           zFract="0.38294644"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01367"
                           xFract="-0.00161967"
                           y3="-0.05799"
                           yFract="-0.00687085"
                           z3="6.34416"
                           zFract="0.28551575"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10851"
                           xFract="0.24982346"
                           y3="0.06439"
                           yFract="0.00762915"
                           z3="8.4500"
                           zFract="0.38028803"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23703"
                           xFract="0.50201777"
                           y3="2.11868"
                           yFract="0.25102844"
                           z3="4.25772"
                           zFract="0.19161656"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23229"
                           xFract="0.50145616"
                           y3="-0.0286"
                           yFract="-0.00338863"
                           z3="6.38448"
                           zFract="0.28733033"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32466"
                           xFract="0.7493673"
                           y3="-0.01907"
                           yFract="-0.00225948"
                           z3="4.23892"
                           zFract="0.19077048"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00403"
                           xFract="-0.00047749"
                           y3="2.14342"
                           yFract="0.25395972"
                           z3="6.34443"
                           zFract="0.2855279"/>
                     <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="2.07137"
                           xFract="0.24542299"
                           y3="0.0009"
                           yFract="0.00010664"
                           z3="6.36666"
                           zFract="0.28652835"/>
                     <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="0.03693"
                           xFract="0.00437559"
                           y3="-0.16495"
                           yFract="-0.01954384"
                           z3="4.16127"
                           zFract="0.18727588"/>
                     <atom elementType="O"
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                           xFract="-0.00323934"
                           y3="-0.04187"
                           yFract="-0.0049609"
                           z3="8.57353"
                           zFract="0.38584743"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24368483"
                           y3="2.13297"
                           yFract="0.25272156"
                           z3="4.27368"
                           zFract="0.19233483"/>
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                           xFract="0.25049052"
                           y3="2.0626"
                           yFract="0.24438389"
                           z3="8.48025"
                           zFract="0.38164941"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50088033"
                           y3="2.00445"
                           yFract="0.23749408"
                           z3="6.35953"
                           zFract="0.28620747"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75388033"
                           y3="0.06899"
                           yFract="0.00817417"
                           z3="6.37181"
                           zFract="0.28676013"/>
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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="0.49816943"
                           y3="-0.05322"
                           yFract="-0.00630569"
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                           zFract="0.188545"/>
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                           x3="4.25932"
                           xFract="0.50465877"
                           y3="-0.03224"
                           yFract="-0.00381991"
                           z3="8.59573"
                           zFract="0.38684653"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.37847"
                           xFract="0.75574289"
                           y3="2.04433"
                           yFract="0.24221919"
                           z3="4.29275"
                           zFract="0.19319307"/>
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                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="2.08199"
                           xFract="0.24668128"
                           y3="6.24594"
                           yFract="0.74004028"
                           z3="9.61666"
                           zFract="0.43279298"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10621"
                           xFract="0.24955095"
                           y3="2.1519"
                           yFract="0.25496445"
                           z3="6.36534"
                           zFract="0.28646895"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33449"
                           xFract="0.75053199"
                           y3="2.12299"
                           yFract="0.2515391"
                           z3="6.3688"
                           zFract="0.28662466"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03591"
                           xFract="0.00425474"
                           y3="6.32214"
                           yFract="0.74906872"
                           z3="4.17668"
                           zFract="0.1879694"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.30361"
                           xFract="0.5099064"
                           y3="6.33169"
                           yFract="0.75020024"
                           z3="8.49903"
                           zFract="0.3824946"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21566"
                           xFract="0.49948578"
                           y3="2.11957"
                           yFract="0.25113389"
                           z3="8.4187"
                           zFract="0.37887939"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09603"
                           xFract="0.24834479"
                           y3="6.31608"
                           yFract="0.74835071"
                           z3="6.26639"
                           zFract="0.28201575"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31499"
                           xFract="0.74822156"
                           y3="4.25714"
                           yFract="0.50440047"
                           z3="8.39459"
                           zFract="0.37779433"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00278"
                           xFract="0.00032938"
                           y3="4.26137"
                           yFract="0.50490166"
                           z3="6.2918"
                           zFract="0.28315932"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1041"
                           xFract="0.24930095"
                           y3="4.21519"
                           yFract="0.49943009"
                           z3="4.19132"
                           zFract="0.18862826"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="0.00078"
                           xFract="0.00009242"
                           y3="2.11716"
                           yFract="0.25084834"
                           z3="8.42082"
                           zFract="0.3789748"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17571"
                           xFract="0.49475237"
                           y3="4.25495"
                           yFract="0.504141"
                           z3="6.35881"
                           zFract="0.28617507"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30415"
                           xFract="0.7469372"
                           y3="4.21842"
                           yFract="0.4998128"
                           z3="4.20234"
                           zFract="0.18912421"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09002"
                           xFract="0.2476327"
                           y3="4.12245"
                           yFract="0.48844194"
                           z3="8.53388"
                           zFract="0.38406301"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32482"
                           xFract="0.74938626"
                           y3="6.31363"
                           yFract="0.74806043"
                           z3="6.32128"
                           zFract="0.28448605"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24957"
                           xFract="0.50350355"
                           y3="6.31025"
                           yFract="0.74765995"
                           z3="4.23968"
                           zFract="0.19080468"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.13896"
                           xFract="-0.01646445"
                           y3="6.31699"
                           yFract="0.74845853"
                           z3="8.5579"
                           zFract="0.38514401"/>
                     <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="-0.01636"
                           xFract="-0.00193839"
                           y3="2.11281"
                           yFract="0.25033294"
                           z3="4.22686"
                           zFract="0.19022772"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12283"
                           xFract="0.25152014"
                           y3="0.0269"
                           yFract="0.0031872"
                           z3="4.24628"
                           zFract="0.19110171"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33216"
                           xFract="0.75025592"
                           y3="0.00024"
                           yFract="0.00002844"
                           z3="8.52051"
                           zFract="0.3834613"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01704"
                           xFract="-0.00201896"
                           y3="-0.05697"
                           yFract="-0.00675"
                           z3="6.35009"
                           zFract="0.28578263"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10512"
                           xFract="0.2494218"
                           y3="0.05974"
                           yFract="0.0070782"
                           z3="8.46692"
                           zFract="0.3810495"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23579"
                           xFract="0.50187085"
                           y3="2.1145"
                           yFract="0.25053318"
                           z3="4.26116"
                           zFract="0.19177138"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23541"
                           xFract="0.50182583"
                           y3="-0.03035"
                           yFract="-0.00359597"
                           z3="6.39568"
                           zFract="0.28783438"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32524"
                           xFract="0.74943602"
                           y3="-0.02471"
                           yFract="-0.00292773"
                           z3="4.24549"
                           zFract="0.19106616"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00274"
                           xFract="-0.00032464"
                           y3="2.15136"
                           yFract="0.25490047"
                           z3="6.35208"
                           zFract="0.28587219"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.06442"
                           xFract="0.24459953"
                           y3="-0.0047"
                           yFract="-0.00055687"
                           z3="6.38397"
                           zFract="0.28730738"/>
                     <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="0.04155"
                           xFract="0.00492299"
                           y3="-0.15377"
                           yFract="-0.01821919"
                           z3="4.16428"
                           zFract="0.18741134"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.03551"
                           xFract="-0.00420735"
                           y3="-0.04878"
                           yFract="-0.00577962"
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                           zFract="0.38629748"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25309242"
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                           zFract="0.38183348"/>
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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.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.24646564"
                           y3="6.24343"
                           yFract="0.73974289"
                           z3="9.62539"
                           zFract="0.43318587"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10593"
                           xFract="0.24951777"
                           y3="2.15074"
                           yFract="0.25482701"
                           z3="6.36531"
                           zFract="0.2864676"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33381"
                           xFract="0.75045142"
                           y3="2.12363"
                           yFract="0.25161493"
                           z3="6.37064"
                           zFract="0.28670747"/>
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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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03667"
                           xFract="0.00434479"
                           y3="6.32273"
                           yFract="0.74913863"
                           z3="4.18052"
                           zFract="0.18814221"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.30313"
                           xFract="0.50984953"
                           y3="6.3319"
                           yFract="0.75022512"
                           z3="8.50093"
                           zFract="0.38258011"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2154"
                           xFract="0.49945498"
                           y3="2.11939"
                           yFract="0.25111256"
                           z3="8.41867"
                           zFract="0.37887804"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09724"
                           xFract="0.24848815"
                           y3="6.31838"
                           yFract="0.74862322"
                           z3="6.26556"
                           zFract="0.2819784"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31467"
                           xFract="0.74818365"
                           y3="4.25716"
                           yFract="0.50440284"
                           z3="8.39332"
                           zFract="0.37773717"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00201"
                           xFract="0.00023815"
                           y3="4.26064"
                           yFract="0.50481517"
                           z3="6.29255"
                           zFract="0.28319307"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10501"
                           xFract="0.24940877"
                           y3="4.21454"
                           yFract="0.49935308"
                           z3="4.19435"
                           zFract="0.18876463"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="0.00086"
                           xFract="0.0001019"
                           y3="2.11778"
                           yFract="0.2509218"
                           z3="8.42071"
                           zFract="0.37896985"/>
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                           id="a22"
                           x3="4.17593"
                           xFract="0.49477844"
                           y3="4.25544"
                           yFract="0.50419905"
                           z3="6.35944"
                           zFract="0.28620342"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30277"
                           xFract="0.7467737"
                           y3="4.21849"
                           yFract="0.49982109"
                           z3="4.20097"
                           zFract="0.18906256"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08826"
                           xFract="0.24742417"
                           y3="4.12127"
                           yFract="0.48830213"
                           z3="8.53415"
                           zFract="0.38407516"/>
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                           x3="6.32319"
                           xFract="0.74919313"
                           y3="6.31456"
                           yFract="0.74817062"
                           z3="6.32218"
                           zFract="0.28452655"/>
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                           id="a26"
                           x3="4.25016"
                           xFract="0.50357346"
                           y3="6.31044"
                           yFract="0.74768246"
                           z3="4.24039"
                           zFract="0.19083663"/>
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                           id="a27"
                           x3="-0.13998"
                           xFract="-0.01658531"
                           y3="6.31734"
                           yFract="0.7485"
                           z3="8.5593"
                           zFract="0.38520702"/>
                     <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="-0.01579"
                           xFract="-0.00187085"
                           y3="2.11111"
                           yFract="0.25013152"
                           z3="4.22692"
                           zFract="0.19023042"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.12363"
                           xFract="0.25161493"
                           y3="0.02805"
                           yFract="0.00332346"
                           z3="4.2475"
                           zFract="0.19115662"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75029858"
                           y3="0.00009"
                           yFract="0.00001066"
                           z3="8.5230"
                           zFract="0.38357336"/>
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                           x3="-0.01756"
                           xFract="-0.00208057"
                           y3="-0.0567"
                           yFract="-0.00671801"
                           z3="6.35149"
                           zFract="0.28584563"/>
                     <atom elementType="Zn"
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                           x3="2.10431"
                           xFract="0.24932583"
                           y3="0.05863"
                           yFract="0.00694668"
                           z3="8.47116"
                           zFract="0.38124032"/>
                     <atom elementType="Zn"
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                           x3="4.23545"
                           xFract="0.50183057"
                           y3="2.11354"
                           yFract="0.25041943"
                           z3="4.26173"
                           zFract="0.19179703"/>
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                           xFract="0.50189929"
                           y3="-0.03068"
                           yFract="-0.00363507"
                           z3="6.39849"
                           zFract="0.28796085"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.32555"
                           xFract="0.74947275"
                           y3="-0.02593"
                           yFract="-0.00307227"
                           z3="4.2467"
                           zFract="0.19112061"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
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                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 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.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>
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                           id="a1"
                           x3="2.07545"
                           xFract="0.2459064"
                           y3="6.23646"
                           yFract="0.73891706"
                           z3="9.64965"
                           zFract="0.43427768"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10514"
                           xFract="0.24942417"
                           y3="2.14789"
                           yFract="0.25448934"
                           z3="6.36461"
                           zFract="0.28643609"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33151"
                           xFract="0.75017891"
                           y3="2.12524"
                           yFract="0.25180569"
                           z3="6.37611"
                           zFract="0.28695365"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03862"
                           xFract="0.00457583"
                           y3="6.3247"
                           yFract="0.74937204"
                           z3="4.19075"
                           zFract="0.18860261"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.30019"
                           xFract="0.50950118"
                           y3="6.33259"
                           yFract="0.75030687"
                           z3="8.50579"
                           zFract="0.38279883"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21538"
                           xFract="0.49945261"
                           y3="2.11887"
                           yFract="0.25105095"
                           z3="8.41832"
                           zFract="0.37886229"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10083"
                           xFract="0.24891351"
                           y3="6.32459"
                           yFract="0.749359"
                           z3="6.2638"
                           zFract="0.28189919"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31366"
                           xFract="0.74806398"
                           y3="4.25596"
                           yFract="0.50426066"
                           z3="8.38943"
                           zFract="0.37756211"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00022"
                           xFract="0.00002607"
                           y3="4.25858"
                           yFract="0.50457109"
                           z3="6.29531"
                           zFract="0.28331728"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10784"
                           xFract="0.24974408"
                           y3="4.2127"
                           yFract="0.49913507"
                           z3="4.20275"
                           zFract="0.18914266"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.0000"
                           xFract="0.0000"
                           y3="2.11997"
                           yFract="0.25118128"
                           z3="8.42054"
                           zFract="0.3789622"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17621"
                           xFract="0.49481161"
                           y3="4.25683"
                           yFract="0.50436374"
                           z3="6.3611"
                           zFract="0.28627813"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29934"
                           xFract="0.7463673"
                           y3="4.2187"
                           yFract="0.49984597"
                           z3="4.19694"
                           zFract="0.18888119"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08255"
                           xFract="0.24674763"
                           y3="4.11705"
                           yFract="0.48780213"
                           z3="8.5343"
                           zFract="0.38408191"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3185"
                           xFract="0.74863744"
                           y3="6.31728"
                           yFract="0.74849289"
                           z3="6.32467"
                           zFract="0.28463861"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25163"
                           xFract="0.50374763"
                           y3="6.31097"
                           yFract="0.74774526"
                           z3="4.24253"
                           zFract="0.19093294"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14309"
                           xFract="-0.01695379"
                           y3="6.31774"
                           yFract="0.74854739"
                           z3="8.56284"
                           zFract="0.38536634"/>
                     <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="-0.01418"
                           xFract="-0.00168009"
                           y3="2.10637"
                           yFract="0.24956991"
                           z3="4.2271"
                           zFract="0.19023852"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1260"
                           xFract="0.25189573"
                           y3="0.03113"
                           yFract="0.00368839"
                           z3="4.25151"
                           zFract="0.19133708"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33346"
                           xFract="0.75040995"
                           y3="0.00098"
                           yFract="0.00011611"
                           z3="8.53031"
                           zFract="0.38390234"/>
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                           id="a35"
                           x3="-0.01868"
                           xFract="-0.00221327"
                           y3="-0.05611"
                           yFract="-0.0066481"
                           z3="6.35587"
                           zFract="0.28604275"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1018"
                           xFract="0.24902844"
                           y3="0.05579"
                           yFract="0.00661019"
                           z3="8.48448"
                           zFract="0.38183978"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23468"
                           xFract="0.50173934"
                           y3="2.11061"
                           yFract="0.25007227"
                           z3="4.26322"
                           zFract="0.19186409"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23771"
                           xFract="0.50209834"
                           y3="-0.03133"
                           yFract="-0.00371209"
                           z3="6.40732"
                           zFract="0.28835824"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32667"
                           xFract="0.74960545"
                           y3="-0.0291"
                           yFract="-0.00344787"
                           z3="4.24984"
                           zFract="0.19126193"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00192"
                           xFract="-0.00022749"
                           y3="2.16044"
                           yFract="0.2559763"
                           z3="6.36231"
                           zFract="0.28633258"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.05786"
                           xFract="0.24382227"
                           y3="-0.01044"
                           yFract="-0.00123697"
                           z3="6.39908"
                           zFract="0.2879874"/>
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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="0.00548934"
                           y3="-0.14565"
                           yFract="-0.01725711"
                           z3="4.16956"
                           zFract="0.18764896"/>
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                           xFract="-0.00501896"
                           y3="-0.05379"
                           yFract="-0.00637322"
                           z3="8.59558"
                           zFract="0.38683978"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24318246"
                           y3="2.13795"
                           yFract="0.25331161"
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                           xFract="0.24956517"
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                           yFract="0.24416588"
                           z3="8.49158"
                           zFract="0.38215932"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50083649"
                           y3="1.9787"
                           yFract="0.23444313"
                           z3="6.37396"
                           zFract="0.28685689"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75485782"
                           y3="0.06329"
                           yFract="0.00749882"
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                           zFract="0.28740054"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49832109"
                           y3="-0.04547"
                           yFract="-0.00538744"
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                           yFract="-0.00341469"
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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="2.07255"
                           xFract="0.2455628"
                           y3="6.22842"
                           yFract="0.73796445"
                           z3="9.6786"
                           zFract="0.43558056"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10416"
                           xFract="0.24930806"
                           y3="2.14759"
                           yFract="0.25445379"
                           z3="6.35894"
                           zFract="0.28618092"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32561"
                           xFract="0.74947986"
                           y3="2.12576"
                           yFract="0.2518673"
                           z3="6.38541"
                           zFract="0.28737219"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03956"
                           xFract="0.0046872"
                           y3="6.32985"
                           yFract="0.74998223"
                           z3="4.19949"
                           zFract="0.18899595"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.28427"
                           xFract="0.50761493"
                           y3="6.33429"
                           yFract="0.75050829"
                           z3="8.50817"
                           zFract="0.38290594"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22076"
                           xFract="0.50009005"
                           y3="2.11806"
                           yFract="0.25095498"
                           z3="8.41578"
                           zFract="0.37874797"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10675"
                           xFract="0.24961493"
                           y3="6.33033"
                           yFract="0.7500391"
                           z3="6.26597"
                           zFract="0.28199685"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31141"
                           xFract="0.74779739"
                           y3="4.24466"
                           yFract="0.5029218"
                           z3="8.38184"
                           zFract="0.37722052"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00095"
                           xFract="0.00011256"
                           y3="4.25586"
                           yFract="0.50424882"
                           z3="6.30371"
                           zFract="0.28369532"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1137"
                           xFract="0.25043839"
                           y3="4.21021"
                           yFract="0.49884005"
                           z3="4.21267"
                           zFract="0.18958911"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.00945"
                           xFract="-0.00111967"
                           y3="2.12632"
                           yFract="0.25193365"
                           z3="8.42136"
                           zFract="0.3789991"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17395"
                           xFract="0.49454384"
                           y3="4.25886"
                           yFract="0.50460427"
                           z3="6.3624"
                           zFract="0.28633663"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29835"
                           xFract="0.74625"
                           y3="4.21915"
                           yFract="0.49989929"
                           z3="4.19046"
                           zFract="0.18858956"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06945"
                           xFract="0.2451955"
                           y3="4.10477"
                           yFract="0.48634716"
                           z3="8.52969"
                           zFract="0.38387444"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3117"
                           xFract="0.74783175"
                           y3="6.32149"
                           yFract="0.74899171"
                           z3="6.32746"
                           zFract="0.28476418"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25213"
                           xFract="0.50380687"
                           y3="6.3116"
                           yFract="0.74781991"
                           z3="4.24635"
                           zFract="0.19110486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14913"
                           xFract="-0.01766943"
                           y3="6.31389"
                           yFract="0.74809123"
                           z3="8.56418"
                           zFract="0.38542664"/>
                     <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="-0.01219"
                           xFract="-0.00144431"
                           y3="2.10055"
                           yFract="0.24888033"
                           z3="4.22759"
                           zFract="0.19026058"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13001"
                           xFract="0.25237085"
                           y3="0.03384"
                           yFract="0.00400948"
                           z3="4.26119"
                           zFract="0.19177273"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33406"
                           xFract="0.75048104"
                           y3="0.01234"
                           yFract="0.00146209"
                           z3="8.54212"
                           zFract="0.38443384"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01738"
                           xFract="-0.00205924"
                           y3="-0.05663"
                           yFract="-0.00670972"
                           z3="6.36502"
                           zFract="0.28645455"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0968"
                           xFract="0.24843602"
                           y3="0.05433"
                           yFract="0.0064372"
                           z3="8.51236"
                           zFract="0.38309451"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23513"
                           xFract="0.50179265"
                           y3="2.1049"
                           yFract="0.24939573"
                           z3="4.26419"
                           zFract="0.19190774"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23938"
                           xFract="0.50229621"
                           y3="-0.03001"
                           yFract="-0.00355569"
                           z3="6.42578"
                           zFract="0.28918902"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32989"
                           xFract="0.74998697"
                           y3="-0.03117"
                           yFract="-0.00369313"
                           z3="4.25189"
                           zFract="0.19135419"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00245"
                           xFract="-0.00029028"
                           y3="2.17459"
                           yFract="0.25765284"
                           z3="6.3811"
                           zFract="0.28717822"/>
                     <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="2.04864"
                           xFract="0.24272986"
                           y3="-0.01621"
                           yFract="-0.00192062"
                           z3="6.41695"
                           zFract="0.28879163"/>
                     <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="0.05394"
                           xFract="0.006391"
                           y3="-0.14131"
                           yFract="-0.01674289"
                           z3="4.18241"
                           zFract="0.18822727"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.05056"
                           xFract="-0.00599052"
                           y3="-0.05692"
                           yFract="-0.00674408"
                           z3="8.61735"
                           zFract="0.38781953"/>
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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="0.24421327"
                           y3="2.13706"
                           yFract="0.25320616"
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                           zFract="0.19327993"/>
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                           xFract="0.2490782"
                           y3="2.0628"
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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="0.50029621"
                           y3="1.9675"
                           yFract="0.23311611"
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                           zFract="0.28739334"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.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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                  <atomArray>
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                           xFract="0.2457263"
                           y3="6.23225"
                           yFract="0.73841825"
                           z3="9.6648"
                           zFract="0.4349595"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10463"
                           xFract="0.24936374"
                           y3="2.14773"
                           yFract="0.25447038"
                           z3="6.36164"
                           zFract="0.28630243"/>
                     <atom elementType="Ni"
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                           x3="6.32843"
                           xFract="0.74981398"
                           y3="2.12551"
                           yFract="0.25183768"
                           z3="6.38098"
                           zFract="0.28717282"/>
                     <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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03911"
                           xFract="0.00463389"
                           y3="6.32739"
                           yFract="0.74969076"
                           z3="4.19532"
                           zFract="0.18880828"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29186"
                           xFract="0.50851422"
                           y3="6.33348"
                           yFract="0.75041232"
                           z3="8.50704"
                           zFract="0.38285509"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2182"
                           xFract="0.49978673"
                           y3="2.11845"
                           yFract="0.25100118"
                           z3="8.41699"
                           zFract="0.37880243"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10393"
                           xFract="0.24928081"
                           y3="6.3276"
                           yFract="0.74971564"
                           z3="6.26494"
                           zFract="0.2819505"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.31248"
                           xFract="0.74792417"
                           y3="4.25005"
                           yFract="0.50356043"
                           z3="8.38546"
                           zFract="0.37738344"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0006"
                           xFract="0.00007109"
                           y3="4.25716"
                           yFract="0.50440284"
                           z3="6.29971"
                           zFract="0.2835153"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11091"
                           xFract="0.25010782"
                           y3="4.2114"
                           yFract="0.49898104"
                           z3="4.20794"
                           zFract="0.18937624"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="-0.00494"
                           xFract="-0.00058531"
                           y3="2.12329"
                           yFract="0.25157464"
                           z3="8.42097"
                           zFract="0.37898155"/>
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                           id="a22"
                           x3="4.17503"
                           xFract="0.4946718"
                           y3="4.25789"
                           yFract="0.50448934"
                           z3="6.36178"
                           zFract="0.28630873"/>
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                           id="a23"
                           x3="6.29882"
                           xFract="0.74630569"
                           y3="4.21894"
                           yFract="0.49987441"
                           z3="4.19355"
                           zFract="0.18872862"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07569"
                           xFract="0.24593483"
                           y3="4.11062"
                           yFract="0.48704028"
                           z3="8.53189"
                           zFract="0.38397345"/>
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                           id="a25"
                           x3="6.31494"
                           xFract="0.74821564"
                           y3="6.31948"
                           yFract="0.74875355"
                           z3="6.32613"
                           zFract="0.28470432"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25189"
                           xFract="0.50377844"
                           y3="6.3113"
                           yFract="0.74778436"
                           z3="4.24453"
                           zFract="0.19102295"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14625"
                           xFract="-0.0173282"
                           y3="6.31573"
                           yFract="0.74830924"
                           z3="8.56354"
                           zFract="0.38539784"/>
                     <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="-0.01314"
                           xFract="-0.00155687"
                           y3="2.10332"
                           yFract="0.24920853"
                           z3="4.22736"
                           zFract="0.19025023"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1281"
                           xFract="0.25214455"
                           y3="0.03255"
                           yFract="0.00385664"
                           z3="4.25658"
                           zFract="0.19156526"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.33377"
                           xFract="0.75044668"
                           y3="0.00693"
                           yFract="0.00082109"
                           z3="8.53649"
                           zFract="0.38418047"/>
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                           id="a35"
                           x3="-0.0180"
                           xFract="-0.0021327"
                           y3="-0.05638"
                           yFract="-0.00668009"
                           z3="6.36066"
                           zFract="0.28625833"/>
                     <atom elementType="Zn"
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                           x3="2.09919"
                           xFract="0.24871919"
                           y3="0.05503"
                           yFract="0.00652014"
                           z3="8.49907"
                           zFract="0.3824964"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23492"
                           xFract="0.50176777"
                           y3="2.10762"
                           yFract="0.24971801"
                           z3="4.26373"
                           zFract="0.19188704"/>
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                           x3="4.23858"
                           xFract="0.50220142"
                           y3="-0.03064"
                           yFract="-0.00363033"
                           z3="6.41698"
                           zFract="0.28879298"/>
                     <atom elementType="Zn"
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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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                           x3="6.32835"
                           xFract="0.7498045"
                           y3="-0.03019"
                           yFract="-0.00357701"
                           z3="4.25091"
                           zFract="0.19131008"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                     <bond atomRefs2="a41 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.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>
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                           id="a1"
                           x3="2.07289"
                           xFract="0.24560308"
                           y3="6.22816"
                           yFract="0.73793365"
                           z3="9.68672"
                           zFract="0.43594599"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10426"
                           xFract="0.24931991"
                           y3="2.14854"
                           yFract="0.25456635"
                           z3="6.36273"
                           zFract="0.28635149"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32633"
                           xFract="0.74956517"
                           y3="2.12361"
                           yFract="0.25161256"
                           z3="6.37984"
                           zFract="0.28712151"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03771"
                           xFract="0.00446801"
                           y3="6.3264"
                           yFract="0.74957346"
                           z3="4.19323"
                           zFract="0.18871422"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29149"
                           xFract="0.50847038"
                           y3="6.3349"
                           yFract="0.75058057"
                           z3="8.50711"
                           zFract="0.38285824"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21957"
                           xFract="0.49994905"
                           y3="2.11845"
                           yFract="0.25100118"
                           z3="8.41812"
                           zFract="0.37885329"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10338"
                           xFract="0.24921564"
                           y3="6.3253"
                           yFract="0.74944313"
                           z3="6.2692"
                           zFract="0.28214221"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30974"
                           xFract="0.74759953"
                           y3="4.24657"
                           yFract="0.5031481"
                           z3="8.3851"
                           zFract="0.37736724"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00237"
                           xFract="0.00028081"
                           y3="4.25835"
                           yFract="0.50454384"
                           z3="6.30335"
                           zFract="0.28367912"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11159"
                           xFract="0.25018839"
                           y3="4.21164"
                           yFract="0.49900948"
                           z3="4.20596"
                           zFract="0.18928713"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.00978"
                           xFract="-0.00115877"
                           y3="2.12492"
                           yFract="0.25176777"
                           z3="8.4242"
                           zFract="0.37912691"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17311"
                           xFract="0.49444431"
                           y3="4.2578"
                           yFract="0.50447867"
                           z3="6.36129"
                           zFract="0.28628668"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30212"
                           xFract="0.74669668"
                           y3="4.21824"
                           yFract="0.49979147"
                           z3="4.1937"
                           zFract="0.18873537"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0708"
                           xFract="0.24535545"
                           y3="4.10655"
                           yFract="0.48655806"
                           z3="8.5290"
                           zFract="0.38384338"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31504"
                           xFract="0.74822749"
                           y3="6.31993"
                           yFract="0.74880687"
                           z3="6.32702"
                           zFract="0.28474437"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25063"
                           xFract="0.50362915"
                           y3="6.31228"
                           yFract="0.74790047"
                           z3="4.24564"
                           zFract="0.19107291"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14801"
                           xFract="-0.01753673"
                           y3="6.31332"
                           yFract="0.7480237"
                           z3="8.56171"
                           zFract="0.38531548"/>
                     <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="-0.01365"
                           xFract="-0.0016173"
                           y3="2.1042"
                           yFract="0.2493128"
                           z3="4.22927"
                           zFract="0.19033618"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12911"
                           xFract="0.25226422"
                           y3="0.03098"
                           yFract="0.00367062"
                           z3="4.26054"
                           zFract="0.19174347"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3334"
                           xFract="0.75040284"
                           y3="0.01326"
                           yFract="0.00157109"
                           z3="8.54006"
                           zFract="0.38434113"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01613"
                           xFract="-0.00191114"
                           y3="-0.05805"
                           yFract="-0.00687796"
                           z3="6.36537"
                           zFract="0.2864703"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09664"
                           xFract="0.24841706"
                           y3="0.05882"
                           yFract="0.00696919"
                           z3="8.50967"
                           zFract="0.38297345"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23695"
                           xFract="0.50200829"
                           y3="2.1057"
                           yFract="0.24949052"
                           z3="4.26357"
                           zFract="0.19187984"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23777"
                           xFract="0.50210545"
                           y3="-0.03012"
                           yFract="-0.00356872"
                           z3="6.42362"
                           zFract="0.28909181"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32889"
                           xFract="0.74986848"
                           y3="-0.02799"
                           yFract="-0.00331635"
                           z3="4.25009"
                           zFract="0.19127318"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.00402"
                           xFract="-0.0004763"
                           y3="2.17147"
                           yFract="0.25728318"
                           z3="6.37782"
                           zFract="0.2870306"/>
                     <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="2.05151"
                           xFract="0.24306991"
                           y3="-0.01247"
                           yFract="-0.00147749"
                           z3="6.41348"
                           zFract="0.28863546"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.05292"
                           xFract="0.00627014"
                           y3="-0.14546"
                           yFract="-0.0172346"
                           z3="4.18124"
                           zFract="0.18817462"/>
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                           xFract="-0.00579858"
                           y3="-0.05374"
                           yFract="-0.0063673"
                           z3="8.61568"
                           zFract="0.38774437"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24438507"
                           y3="2.13567"
                           yFract="0.25304147"
                           z3="4.29522"
                           zFract="0.19330423"/>
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                           xFract="0.2492891"
                           y3="2.06003"
                           yFract="0.24407938"
                           z3="8.50722"
                           zFract="0.38286319"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50023341"
                           y3="1.97298"
                           yFract="0.2337654"
                           z3="6.38366"
                           zFract="0.28729343"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75529502"
                           y3="0.06398"
                           yFract="0.00758057"
                           z3="6.39402"
                           zFract="0.28775968"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49759597"
                           y3="-0.0338"
                           yFract="-0.00400474"
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                           xFract="0.50760308"
                           y3="-0.02899"
                           yFract="-0.00343483"
                           z3="8.65159"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.31">
                  <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="2.07545"
                           xFract="0.2459064"
                           y3="6.2271"
                           yFract="0.73780806"
                           z3="9.6982"
                           zFract="0.43646265"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10374"
                           xFract="0.24925829"
                           y3="2.14894"
                           yFract="0.25461374"
                           z3="6.36588"
                           zFract="0.28649325"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32421"
                           xFract="0.74931398"
                           y3="2.12133"
                           yFract="0.25134242"
                           z3="6.37743"
                           zFract="0.28701305"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03586"
                           xFract="0.00424882"
                           y3="6.32485"
                           yFract="0.74938981"
                           z3="4.19041"
                           zFract="0.18858731"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29375"
                           xFract="0.50873815"
                           y3="6.33678"
                           yFract="0.75080332"
                           z3="8.5076"
                           zFract="0.38288029"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22003"
                           xFract="0.50000355"
                           y3="2.11871"
                           yFract="0.25103199"
                           z3="8.42062"
                           zFract="0.3789658"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10189"
                           xFract="0.2490391"
                           y3="6.32172"
                           yFract="0.74901896"
                           z3="6.27487"
                           zFract="0.28239739"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30585"
                           xFract="0.74713863"
                           y3="4.24394"
                           yFract="0.50283649"
                           z3="8.38588"
                           zFract="0.37740234"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00433"
                           xFract="0.00051303"
                           y3="4.26038"
                           yFract="0.50478436"
                           z3="6.3073"
                           zFract="0.28385689"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11181"
                           xFract="0.25021445"
                           y3="4.21201"
                           yFract="0.49905332"
                           z3="4.20245"
                           zFract="0.18912916"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.0148"
                           xFract="-0.00175355"
                           y3="2.12605"
                           yFract="0.25190166"
                           z3="8.4289"
                           zFract="0.37933843"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17129"
                           xFract="0.49422867"
                           y3="4.25727"
                           yFract="0.50441588"
                           z3="6.36049"
                           zFract="0.28625068"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30653"
                           xFract="0.74721919"
                           y3="4.21719"
                           yFract="0.49966706"
                           z3="4.19492"
                           zFract="0.18879028"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06602"
                           xFract="0.2447891"
                           y3="4.10313"
                           yFract="0.48615284"
                           z3="8.52616"
                           zFract="0.38371557"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31613"
                           xFract="0.74835664"
                           y3="6.32001"
                           yFract="0.74881635"
                           z3="6.32816"
                           zFract="0.28479568"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24889"
                           xFract="0.50342299"
                           y3="6.31368"
                           yFract="0.74806635"
                           z3="4.24687"
                           zFract="0.19112826"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14953"
                           xFract="-0.01771682"
                           y3="6.31109"
                           yFract="0.74775948"
                           z3="8.55943"
                           zFract="0.38521287"/>
                     <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="-0.01425"
                           xFract="-0.00168839"
                           y3="2.10604"
                           yFract="0.24953081"
                           z3="4.23224"
                           zFract="0.19046985"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1297"
                           xFract="0.25233412"
                           y3="0.02853"
                           yFract="0.00338033"
                           z3="4.2648"
                           zFract="0.19193519"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33305"
                           xFract="0.75036137"
                           y3="0.02002"
                           yFract="0.00237204"
                           z3="8.54379"
                           zFract="0.384509"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01388"
                           xFract="-0.00164455"
                           y3="-0.06016"
                           yFract="-0.00712796"
                           z3="6.37088"
                           zFract="0.28671827"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09359"
                           xFract="0.24805569"
                           y3="0.0641"
                           yFract="0.00759479"
                           z3="8.52082"
                           zFract="0.38347525"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23936"
                           xFract="0.50229384"
                           y3="2.10397"
                           yFract="0.24928555"
                           z3="4.26338"
                           zFract="0.19187129"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23616"
                           xFract="0.50191469"
                           y3="-0.0301"
                           yFract="-0.00356635"
                           z3="6.43039"
                           zFract="0.28939649"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32919"
                           xFract="0.74990403"
                           y3="-0.02514"
                           yFract="-0.00297867"
                           z3="4.24897"
                           zFract="0.19122277"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00651"
                           xFract="-0.00077133"
                           y3="2.17459"
                           yFract="0.25765284"
                           z3="6.38296"
                           zFract="0.28726193"/>
                     <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="2.05101"
                           xFract="0.24301066"
                           y3="-0.01034"
                           yFract="-0.00122512"
                           z3="6.41865"
                           zFract="0.28886814"/>
                     <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="0.05525"
                           xFract="0.00654621"
                           y3="-0.14879"
                           yFract="-0.01762915"
                           z3="4.18567"
                           zFract="0.18837399"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.05156"
                           xFract="-0.006109"
                           y3="-0.05094"
                           yFract="-0.00603555"
                           z3="8.62495"
                           zFract="0.38816157"/>
                     <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="2.06852"
                           xFract="0.24508531"
                           y3="2.13378"
                           yFract="0.25281754"
                           z3="4.30391"
                           zFract="0.19369532"/>
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                           id="a51"
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                           xFract="0.2493128"
                           y3="2.05716"
                           yFract="0.24373934"
                           z3="8.51514"
                           zFract="0.38321962"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49989218"
                           y3="1.97442"
                           yFract="0.23393602"
                           z3="6.38703"
                           zFract="0.28744509"/>
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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="0.75540166"
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                           yFract="0.00775355"
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                           zFract="0.28789199"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49716825"
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                           yFract="0.2500"
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                     <bond atomRefs2="a37 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.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>
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                  <atomArray>
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                           x3="2.07928"
                           xFract="0.24636019"
                           y3="6.22551"
                           yFract="0.73761967"
                           z3="9.71542"
                           zFract="0.43723762"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.10296"
                           xFract="0.24916588"
                           y3="2.14954"
                           yFract="0.25468483"
                           z3="6.3706"
                           zFract="0.28670567"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32102"
                           xFract="0.74893602"
                           y3="2.11791"
                           yFract="0.2509372"
                           z3="6.3738"
                           zFract="0.28684968"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03307"
                           xFract="0.00391825"
                           y3="6.32252"
                           yFract="0.74911374"
                           z3="4.18619"
                           zFract="0.18839739"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29714"
                           xFract="0.50913981"
                           y3="6.33961"
                           yFract="0.75113863"
                           z3="8.50835"
                           zFract="0.38291404"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.22073"
                           xFract="0.50008649"
                           y3="2.11909"
                           yFract="0.25107701"
                           z3="8.42436"
                           zFract="0.37913411"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09965"
                           xFract="0.2487737"
                           y3="6.31636"
                           yFract="0.74838389"
                           z3="6.28337"
                           zFract="0.28277993"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30001"
                           xFract="0.74644668"
                           y3="4.2400"
                           yFract="0.50236967"
                           z3="8.38703"
                           zFract="0.3774541"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00728"
                           xFract="0.00086256"
                           y3="4.26341"
                           yFract="0.50514336"
                           z3="6.31321"
                           zFract="0.28412286"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11214"
                           xFract="0.25025355"
                           y3="4.21255"
                           yFract="0.4991173"
                           z3="4.19719"
                           zFract="0.18889244"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02233"
                           xFract="-0.00264573"
                           y3="2.12774"
                           yFract="0.2521019"
                           z3="8.43594"
                           zFract="0.37965527"/>
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                           id="a22"
                           x3="4.16855"
                           xFract="0.49390403"
                           y3="4.25647"
                           yFract="0.50432109"
                           z3="6.35928"
                           zFract="0.28619622"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31314"
                           xFract="0.74800237"
                           y3="4.21562"
                           yFract="0.49948104"
                           z3="4.19674"
                           zFract="0.18887219"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05885"
                           xFract="0.24393957"
                           y3="4.09799"
                           yFract="0.48554384"
                           z3="8.52191"
                           zFract="0.3835243"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31776"
                           xFract="0.74854976"
                           y3="6.32013"
                           yFract="0.74883057"
                           z3="6.32988"
                           zFract="0.28487309"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24629"
                           xFract="0.50311493"
                           y3="6.31577"
                           yFract="0.74831398"
                           z3="4.24872"
                           zFract="0.19121152"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.1518"
                           xFract="-0.01798578"
                           y3="6.30774"
                           yFract="0.74736256"
                           z3="8.5560"
                           zFract="0.38505851"/>
                     <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="-0.01514"
                           xFract="-0.00179384"
                           y3="2.10882"
                           yFract="0.24986019"
                           z3="4.23669"
                           zFract="0.19067012"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.13057"
                           xFract="0.2524372"
                           y3="0.02484"
                           yFract="0.00294313"
                           z3="4.27119"
                           zFract="0.19222277"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33254"
                           xFract="0.75030095"
                           y3="0.03016"
                           yFract="0.00357346"
                           z3="8.54938"
                           zFract="0.38476058"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01051"
                           xFract="-0.00124526"
                           y3="-0.06333"
                           yFract="-0.00750355"
                           z3="6.37914"
                           zFract="0.28709001"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08903"
                           xFract="0.2475154"
                           y3="0.07203"
                           yFract="0.00853436"
                           z3="8.53754"
                           zFract="0.38422772"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.24298"
                           xFract="0.50272275"
                           y3="2.10138"
                           yFract="0.24897867"
                           z3="4.2631"
                           zFract="0.19185869"/>
                     <atom elementType="Zn"
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                           x3="4.23375"
                           xFract="0.50162915"
                           y3="-0.03006"
                           yFract="-0.00356161"
                           z3="6.44054"
                           zFract="0.28985329"/>
                     <atom elementType="Zn"
                           id="a39"
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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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                           x3="6.32964"
                           xFract="0.74995735"
                           y3="-0.02086"
                           yFract="-0.00247156"
                           z3="4.24729"
                           zFract="0.19114716"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
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                     <bond atomRefs2="a34 a58" order="S"/>
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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>
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                           id="a1"
                           x3="2.07735"
                           xFract="0.24613152"
                           y3="6.22681"
                           yFract="0.7377737"
                           z3="9.70486"
                           zFract="0.43676238"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10329"
                           xFract="0.24920498"
                           y3="2.14856"
                           yFract="0.25456872"
                           z3="6.36866"
                           zFract="0.28661836"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32322"
                           xFract="0.74919668"
                           y3="2.12044"
                           yFract="0.25123697"
                           z3="6.37637"
                           zFract="0.28696535"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03503"
                           xFract="0.00415047"
                           y3="6.32439"
                           yFract="0.74933531"
                           z3="4.18973"
                           zFract="0.18855671"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29521"
                           xFract="0.50891114"
                           y3="6.33788"
                           yFract="0.75093365"
                           z3="8.50867"
                           zFract="0.38292844"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21955"
                           xFract="0.49994668"
                           y3="2.11901"
                           yFract="0.25106754"
                           z3="8.42273"
                           zFract="0.37906076"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10106"
                           xFract="0.24894076"
                           y3="6.31989"
                           yFract="0.74880213"
                           z3="6.27801"
                           zFract="0.2825387"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.30334"
                           xFract="0.74684123"
                           y3="4.2432"
                           yFract="0.50274882"
                           z3="8.38682"
                           zFract="0.37744464"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.0050"
                           xFract="0.00059242"
                           y3="4.26148"
                           yFract="0.50491469"
                           z3="6.30938"
                           zFract="0.2839505"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11188"
                           xFract="0.25022275"
                           y3="4.21188"
                           yFract="0.49903791"
                           z3="4.20072"
                           zFract="0.18905131"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.01719"
                           xFract="-0.00203673"
                           y3="2.12632"
                           yFract="0.25193365"
                           z3="8.43188"
                           zFract="0.37947255"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17085"
                           xFract="0.49417654"
                           y3="4.25676"
                           yFract="0.50435545"
                           z3="6.35998"
                           zFract="0.28622772"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30884"
                           xFract="0.74749289"
                           y3="4.21659"
                           yFract="0.49959597"
                           z3="4.19592"
                           zFract="0.18883528"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06394"
                           xFract="0.24454265"
                           y3="4.10205"
                           yFract="0.48602488"
                           z3="8.5252"
                           zFract="0.38367237"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31699"
                           xFract="0.74845853"
                           y3="6.31999"
                           yFract="0.74881398"
                           z3="6.32902"
                           zFract="0.28483438"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24793"
                           xFract="0.50330924"
                           y3="6.31453"
                           yFract="0.74816706"
                           z3="4.2477"
                           zFract="0.19116562"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.15012"
                           xFract="-0.01778673"
                           y3="6.31048"
                           yFract="0.7476872"
                           z3="8.55854"
                           zFract="0.38517282"/>
                     <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="-0.01424"
                           xFract="-0.0016872"
                           y3="2.10714"
                           yFract="0.24966114"
                           z3="4.23431"
                           zFract="0.19056301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12956"
                           xFract="0.25231754"
                           y3="0.0271"
                           yFract="0.0032109"
                           z3="4.26705"
                           zFract="0.19203645"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33313"
                           xFract="0.75037085"
                           y3="0.02318"
                           yFract="0.00274645"
                           z3="8.54592"
                           zFract="0.38460486"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01285"
                           xFract="-0.00152251"
                           y3="-0.06114"
                           yFract="-0.00724408"
                           z3="6.37403"
                           zFract="0.28686004"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09189"
                           xFract="0.24785427"
                           y3="0.06629"
                           yFract="0.00785427"
                           z3="8.52669"
                           zFract="0.38373942"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.24027"
                           xFract="0.50240166"
                           y3="2.1034"
                           yFract="0.24921801"
                           z3="4.26344"
                           zFract="0.19187399"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2350"
                           xFract="0.50177725"
                           y3="-0.03054"
                           yFract="-0.00361848"
                           z3="6.43383"
                           zFract="0.28955131"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32923"
                           xFract="0.74990877"
                           y3="-0.02389"
                           yFract="-0.00283057"
                           z3="4.24858"
                           zFract="0.19120522"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.00794"
                           xFract="-0.00094076"
                           y3="2.17584"
                           yFract="0.25780095"
                           z3="6.3852"
                           zFract="0.28736274"/>
                     <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="2.05143"
                           xFract="0.24306043"
                           y3="-0.0091"
                           yFract="-0.0010782"
                           z3="6.42167"
                           zFract="0.28900405"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.05598"
                           xFract="0.0066327"
                           y3="-0.15067"
                           yFract="-0.0178519"
                           z3="4.18704"
                           zFract="0.18843564"/>
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                           xFract="-0.0063128"
                           y3="-0.04913"
                           yFract="-0.00582109"
                           z3="8.62956"
                           zFract="0.38836904"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24537678"
                           y3="2.1332"
                           yFract="0.25274882"
                           z3="4.30801"
                           zFract="0.19387984"/>
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                           xFract="0.24932583"
                           y3="2.05585"
                           yFract="0.24358412"
                           z3="8.51943"
                           zFract="0.38341269"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21778"
                           xFract="0.49973697"
                           y3="1.97535"
                           yFract="0.23404621"
                           z3="6.38888"
                           zFract="0.28752835"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75541825"
                           y3="0.0660"
                           yFract="0.00781991"
                           z3="6.3982"
                           zFract="0.28794779"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49700118"
                           y3="-0.02847"
                           yFract="-0.00337322"
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                           zFract="0.18845905"/>
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                           x3="4.29259"
                           xFract="0.50860071"
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                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.36">
                  <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="2.08465"
                           xFract="0.24699645"
                           y3="6.22831"
                           yFract="0.73795142"
                           z3="9.72074"
                           zFract="0.43747705"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10127"
                           xFract="0.24896564"
                           y3="2.14361"
                           yFract="0.25398223"
                           z3="6.3816"
                           zFract="0.28720072"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32248"
                           xFract="0.749109"
                           y3="2.12117"
                           yFract="0.25132346"
                           z3="6.37619"
                           zFract="0.28695725"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03477"
                           xFract="0.00411967"
                           y3="6.3262"
                           yFract="0.74954976"
                           z3="4.19442"
                           zFract="0.18876778"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29968"
                           xFract="0.50944076"
                           y3="6.34055"
                           yFract="0.75125"
                           z3="8.51635"
                           zFract="0.38327408"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21344"
                           xFract="0.49922275"
                           y3="2.12071"
                           yFract="0.25126896"
                           z3="8.43211"
                           zFract="0.3794829"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09929"
                           xFract="0.24873104"
                           y3="6.31713"
                           yFract="0.74847512"
                           z3="6.28449"
                           zFract="0.28283033"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29575"
                           xFract="0.74594194"
                           y3="4.24664"
                           yFract="0.5031564"
                           z3="8.39234"
                           zFract="0.37769307"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00343"
                           xFract="0.0004064"
                           y3="4.26361"
                           yFract="0.50516706"
                           z3="6.31297"
                           zFract="0.28411206"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11167"
                           xFract="0.25019787"
                           y3="4.2093"
                           yFract="0.49873223"
                           z3="4.19857"
                           zFract="0.18895455"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.01942"
                           xFract="-0.00230095"
                           y3="2.1244"
                           yFract="0.25170616"
                           z3="8.44069"
                           zFract="0.37986904"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17393"
                           xFract="0.49454147"
                           y3="4.25419"
                           yFract="0.50405095"
                           z3="6.35845"
                           zFract="0.28615887"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31272"
                           xFract="0.74795261"
                           y3="4.21519"
                           yFract="0.49943009"
                           z3="4.2003"
                           zFract="0.1890324"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06354"
                           xFract="0.24449526"
                           y3="4.10546"
                           yFract="0.48642891"
                           z3="8.52744"
                           zFract="0.38377318"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32057"
                           xFract="0.7488827"
                           y3="6.31951"
                           yFract="0.74875711"
                           z3="6.33233"
                           zFract="0.28498335"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24598"
                           xFract="0.5030782"
                           y3="6.31681"
                           yFract="0.7484372"
                           z3="4.25044"
                           zFract="0.19128893"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14968"
                           xFract="-0.0177346"
                           y3="6.31353"
                           yFract="0.74804858"
                           z3="8.5593"
                           zFract="0.38520702"/>
                     <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="-0.01186"
                           xFract="-0.00140521"
                           y3="2.10992"
                           yFract="0.24999052"
                           z3="4.24158"
                           zFract="0.19089019"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12614"
                           xFract="0.25191232"
                           y3="0.02368"
                           yFract="0.00280569"
                           z3="4.27087"
                           zFract="0.19220837"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33514"
                           xFract="0.750609"
                           y3="0.0256"
                           yFract="0.00303318"
                           z3="8.55074"
                           zFract="0.38482178"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01218"
                           xFract="-0.00144313"
                           y3="-0.06183"
                           yFract="-0.00732583"
                           z3="6.38118"
                           zFract="0.28718182"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08822"
                           xFract="0.24741943"
                           y3="0.06563"
                           yFract="0.00777607"
                           z3="8.53666"
                           zFract="0.38418812"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23917"
                           xFract="0.50227133"
                           y3="2.1049"
                           yFract="0.24939573"
                           z3="4.26471"
                           zFract="0.19193114"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23075"
                           xFract="0.5012737"
                           y3="-0.03462"
                           yFract="-0.0041019"
                           z3="6.43882"
                           zFract="0.28977588"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32849"
                           xFract="0.74982109"
                           y3="-0.02364"
                           yFract="-0.00280095"
                           z3="4.24942"
                           zFract="0.19124302"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01127"
                           xFract="-0.00133531"
                           y3="2.17506"
                           yFract="0.25770853"
                           z3="6.38559"
                           zFract="0.28738029"/>
                     <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="2.05722"
                           xFract="0.24374645"
                           y3="-0.00613"
                           yFract="-0.0007263"
                           z3="6.42907"
                           zFract="0.28933708"/>
                     <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="0.05359"
                           xFract="0.00634953"
                           y3="-0.1548"
                           yFract="-0.01834123"
                           z3="4.18242"
                           zFract="0.18822772"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0587"
                           xFract="-0.00695498"
                           y3="-0.04369"
                           yFract="-0.00517654"
                           z3="8.63539"
                           zFract="0.38863141"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24529858"
                           y3="2.13527"
                           yFract="0.25299408"
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                           zFract="0.19403645"/>
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                           xFract="0.24935545"
                           y3="2.05498"
                           yFract="0.24348104"
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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="0.49964929"
                           y3="1.97816"
                           yFract="0.23437915"
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                           zFract="0.28769442"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 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.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>
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                           x3="2.08743"
                           xFract="0.24732583"
                           y3="6.23014"
                           yFract="0.73816825"
                           z3="9.72276"
                           zFract="0.43756796"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10099"
                           xFract="0.24893246"
                           y3="2.14365"
                           yFract="0.25398697"
                           z3="6.38333"
                           zFract="0.28727858"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32203"
                           xFract="0.74905569"
                           y3="2.12128"
                           yFract="0.25133649"
                           z3="6.37858"
                           zFract="0.28706481"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03423"
                           xFract="0.00405569"
                           y3="6.32475"
                           yFract="0.74937796"
                           z3="4.19375"
                           zFract="0.18873762"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29686"
                           xFract="0.50910664"
                           y3="6.34118"
                           yFract="0.75132464"
                           z3="8.51769"
                           zFract="0.38333438"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21242"
                           xFract="0.4991019"
                           y3="2.12097"
                           yFract="0.25129976"
                           z3="8.43419"
                           zFract="0.37957651"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09976"
                           xFract="0.24878673"
                           y3="6.31646"
                           yFract="0.74839573"
                           z3="6.28479"
                           zFract="0.28284383"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29485"
                           xFract="0.74583531"
                           y3="4.24593"
                           yFract="0.50307227"
                           z3="8.39326"
                           zFract="0.37773447"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00289"
                           xFract="0.00034242"
                           y3="4.2627"
                           yFract="0.50505924"
                           z3="6.31347"
                           zFract="0.28413456"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11177"
                           xFract="0.25020972"
                           y3="4.2086"
                           yFract="0.49864929"
                           z3="4.19951"
                           zFract="0.18899685"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="-0.02023"
                           xFract="-0.00239692"
                           y3="2.12476"
                           yFract="0.25174882"
                           z3="8.44215"
                           zFract="0.37993474"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17436"
                           xFract="0.49459242"
                           y3="4.25404"
                           yFract="0.50403318"
                           z3="6.35789"
                           zFract="0.28613366"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31342"
                           xFract="0.74803555"
                           y3="4.21549"
                           yFract="0.49946564"
                           z3="4.20032"
                           zFract="0.1890333"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0641"
                           xFract="0.24456161"
                           y3="4.10723"
                           yFract="0.48663863"
                           z3="8.5285"
                           zFract="0.38382088"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32084"
                           xFract="0.74891469"
                           y3="6.31989"
                           yFract="0.74880213"
                           z3="6.33274"
                           zFract="0.2850018"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24574"
                           xFract="0.50304976"
                           y3="6.31664"
                           yFract="0.74841706"
                           z3="4.25174"
                           zFract="0.19134743"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14925"
                           xFract="-0.01768365"
                           y3="6.31356"
                           yFract="0.74805213"
                           z3="8.56071"
                           zFract="0.38527048"/>
                     <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="-0.01142"
                           xFract="-0.00135308"
                           y3="2.11016"
                           yFract="0.25001896"
                           z3="4.24285"
                           zFract="0.19094734"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12529"
                           xFract="0.25181161"
                           y3="0.02369"
                           yFract="0.00280687"
                           z3="4.27113"
                           zFract="0.19222007"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33449"
                           xFract="0.75053199"
                           y3="0.02618"
                           yFract="0.0031019"
                           z3="8.55136"
                           zFract="0.38484968"/>
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                           id="a35"
                           x3="-0.01292"
                           xFract="-0.00153081"
                           y3="-0.06125"
                           yFract="-0.00725711"
                           z3="6.38217"
                           zFract="0.28722637"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0879"
                           xFract="0.24738152"
                           y3="0.06472"
                           yFract="0.00766825"
                           z3="8.53889"
                           zFract="0.38428848"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23784"
                           xFract="0.50211374"
                           y3="2.10514"
                           yFract="0.24942417"
                           z3="4.26602"
                           zFract="0.1919901"/>
                     <atom elementType="Zn"
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                           x3="4.23087"
                           xFract="0.50128791"
                           y3="-0.03339"
                           yFract="-0.00395616"
                           z3="6.4398"
                           zFract="0.28981998"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32816"
                           xFract="0.74978199"
                           y3="-0.02288"
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
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                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                     <bond atomRefs2="a41 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.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>
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                           id="a1"
                           x3="2.09223"
                           xFract="0.24789455"
                           y3="6.23317"
                           yFract="0.73852725"
                           z3="9.72812"
                           zFract="0.43780918"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1005"
                           xFract="0.24887441"
                           y3="2.1438"
                           yFract="0.25400474"
                           z3="6.38638"
                           zFract="0.28741584"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32122"
                           xFract="0.74895972"
                           y3="2.12148"
                           yFract="0.25136019"
                           z3="6.38294"
                           zFract="0.28726103"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0333"
                           xFract="0.0039455"
                           y3="6.32237"
                           yFract="0.74909597"
                           z3="4.19259"
                           zFract="0.18868542"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29189"
                           xFract="0.50851777"
                           y3="6.34224"
                           yFract="0.75145024"
                           z3="8.51995"
                           zFract="0.38343609"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.21055"
                           xFract="0.49888033"
                           y3="2.12144"
                           yFract="0.25135545"
                           z3="8.43797"
                           zFract="0.37974662"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10054"
                           xFract="0.24887915"
                           y3="6.3153"
                           yFract="0.74825829"
                           z3="6.28514"
                           zFract="0.28285959"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29329"
                           xFract="0.74565047"
                           y3="4.24469"
                           yFract="0.50292536"
                           z3="8.39484"
                           zFract="0.37780558"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00191"
                           xFract="0.0002263"
                           y3="4.26105"
                           yFract="0.50486374"
                           z3="6.31436"
                           zFract="0.28417462"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11196"
                           xFract="0.25023223"
                           y3="4.20741"
                           yFract="0.49850829"
                           z3="4.20127"
                           zFract="0.18907606"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02164"
                           xFract="-0.00256398"
                           y3="2.12548"
                           yFract="0.25183412"
                           z3="8.44475"
                           zFract="0.38005176"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17511"
                           xFract="0.49468128"
                           y3="4.25385"
                           yFract="0.50401066"
                           z3="6.35691"
                           zFract="0.28608956"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31464"
                           xFract="0.74818009"
                           y3="4.21604"
                           yFract="0.49953081"
                           z3="4.20026"
                           zFract="0.1890306"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06512"
                           xFract="0.24468246"
                           y3="4.1104"
                           yFract="0.48701422"
                           z3="8.53045"
                           zFract="0.38390864"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32126"
                           xFract="0.74896445"
                           y3="6.3206"
                           yFract="0.74888626"
                           z3="6.33345"
                           zFract="0.28503375"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24531"
                           xFract="0.50299882"
                           y3="6.31628"
                           yFract="0.74837441"
                           z3="4.25418"
                           zFract="0.19145725"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.1485"
                           xFract="-0.01759479"
                           y3="6.31356"
                           yFract="0.74805213"
                           z3="8.56332"
                           zFract="0.38538794"/>
                     <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="-0.01072"
                           xFract="-0.00127014"
                           y3="2.11051"
                           yFract="0.25006043"
                           z3="4.24506"
                           zFract="0.1910468"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12375"
                           xFract="0.25162915"
                           y3="0.02372"
                           yFract="0.00281043"
                           z3="4.27161"
                           zFract="0.19224167"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33325"
                           xFract="0.75038507"
                           y3="0.02717"
                           yFract="0.00321919"
                           z3="8.55244"
                           zFract="0.38489829"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01425"
                           xFract="-0.00168839"
                           y3="-0.06019"
                           yFract="-0.00713152"
                           z3="6.3839"
                           zFract="0.28730423"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08729"
                           xFract="0.24730924"
                           y3="0.06318"
                           yFract="0.00748578"
                           z3="8.54285"
                           zFract="0.3844667"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23543"
                           xFract="0.5018282"
                           y3="2.10553"
                           yFract="0.24947038"
                           z3="4.26844"
                           zFract="0.19209901"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23111"
                           xFract="0.50131635"
                           y3="-0.03126"
                           yFract="-0.00370379"
                           z3="6.44157"
                           zFract="0.28989964"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32758"
                           xFract="0.74971327"
                           y3="-0.02147"
                           yFract="-0.00254384"
                           z3="4.25188"
                           zFract="0.19135374"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01133"
                           xFract="-0.00134242"
                           y3="2.17068"
                           yFract="0.25718957"
                           z3="6.38663"
                           zFract="0.28742709"/>
                     <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="2.05634"
                           xFract="0.24364218"
                           y3="-0.0068"
                           yFract="-0.00080569"
                           z3="6.4348"
                           zFract="0.28959496"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0532"
                           xFract="0.00630332"
                           y3="-0.15391"
                           yFract="-0.01823578"
                           z3="4.18152"
                           zFract="0.18818722"/>
                     <atom elementType="O"
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                           xFract="-0.00732583"
                           y3="-0.03863"
                           yFract="-0.00457701"
                           z3="8.63647"
                           zFract="0.38868002"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24499171"
                           y3="2.13361"
                           yFract="0.25279739"
                           z3="4.31258"
                           zFract="0.19408551"/>
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                           xFract="0.24910308"
                           y3="2.05465"
                           yFract="0.24344194"
                           z3="8.53435"
                           zFract="0.38408416"/>
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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="4.21653"
                           xFract="0.49958886"
                           y3="1.97817"
                           yFract="0.23438033"
                           z3="6.39647"
                           zFract="0.28786994"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75505095"
                           y3="0.06375"
                           yFract="0.00755332"
                           z3="6.39819"
                           zFract="0.28794734"/>
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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="0.49704858"
                           y3="-0.03962"
                           yFract="-0.00469431"
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                           zFract="0.18887624"/>
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                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.41">
                  <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="2.09546"
                           xFract="0.24827725"
                           y3="6.23485"
                           yFract="0.7387263"
                           z3="9.73677"
                           zFract="0.43819847"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.10013"
                           xFract="0.24883057"
                           y3="2.14413"
                           yFract="0.25404384"
                           z3="6.38862"
                           zFract="0.28751665"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32061"
                           xFract="0.74888744"
                           y3="2.12162"
                           yFract="0.25137678"
                           z3="6.38647"
                           zFract="0.28741989"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03268"
                           xFract="0.00387204"
                           y3="6.32112"
                           yFract="0.74894787"
                           z3="4.1918"
                           zFract="0.18864986"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.28826"
                           xFract="0.50808768"
                           y3="6.34288"
                           yFract="0.75152607"
                           z3="8.52135"
                           zFract="0.3834991"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20904"
                           xFract="0.49870142"
                           y3="2.12185"
                           yFract="0.25140403"
                           z3="8.44095"
                           zFract="0.37988074"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10095"
                           xFract="0.24892773"
                           y3="6.31457"
                           yFract="0.7481718"
                           z3="6.28494"
                           zFract="0.28285059"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29226"
                           xFract="0.74552844"
                           y3="4.24386"
                           yFract="0.50282701"
                           z3="8.3959"
                           zFract="0.37785329"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00113"
                           xFract="0.00013389"
                           y3="4.25971"
                           yFract="0.50470498"
                           z3="6.31505"
                           zFract="0.28420567"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11212"
                           xFract="0.25025118"
                           y3="4.20664"
                           yFract="0.49841706"
                           z3="4.20277"
                           zFract="0.18914356"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.0226"
                           xFract="-0.00267773"
                           y3="2.12623"
                           yFract="0.25192299"
                           z3="8.44668"
                           zFract="0.38013861"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1756"
                           xFract="0.49473934"
                           y3="4.25389"
                           yFract="0.5040154"
                           z3="6.3562"
                           zFract="0.28605761"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31553"
                           xFract="0.74828555"
                           y3="4.21649"
                           yFract="0.49958412"
                           z3="4.19998"
                           zFract="0.189018"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06601"
                           xFract="0.24478791"
                           y3="4.11283"
                           yFract="0.48730213"
                           z3="8.53207"
                           zFract="0.38398155"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32148"
                           xFract="0.74899052"
                           y3="6.32128"
                           yFract="0.74896682"
                           z3="6.33393"
                           zFract="0.28505536"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24503"
                           xFract="0.50296564"
                           y3="6.31584"
                           yFract="0.74832227"
                           z3="4.25631"
                           zFract="0.19155311"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14799"
                           xFract="-0.01753436"
                           y3="6.31341"
                           yFract="0.74803436"
                           z3="8.5656"
                           zFract="0.38549055"/>
                     <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="-0.0104"
                           xFract="-0.00123223"
                           y3="2.11057"
                           yFract="0.25006754"
                           z3="4.24659"
                           zFract="0.19111566"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12251"
                           xFract="0.25148223"
                           y3="0.02379"
                           yFract="0.00281872"
                           z3="4.27202"
                           zFract="0.19226013"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.33204"
                           xFract="0.75024171"
                           y3="0.0278"
                           yFract="0.00329384"
                           z3="8.55321"
                           zFract="0.38493294"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01527"
                           xFract="-0.00180924"
                           y3="-0.05929"
                           yFract="-0.00702488"
                           z3="6.38505"
                           zFract="0.28735599"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08679"
                           xFract="0.24725"
                           y3="0.06222"
                           yFract="0.00737204"
                           z3="8.54582"
                           zFract="0.38460036"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23347"
                           xFract="0.50159597"
                           y3="2.10577"
                           yFract="0.24949882"
                           z3="4.27054"
                           zFract="0.19219352"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23137"
                           xFract="0.50134716"
                           y3="-0.02982"
                           yFract="-0.00353318"
                           z3="6.44292"
                           zFract="0.2899604"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3272"
                           xFract="0.74966825"
                           y3="-0.02025"
                           yFract="-0.00239929"
                           z3="4.25319"
                           zFract="0.19141269"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01122"
                           xFract="-0.00132938"
                           y3="2.16822"
                           yFract="0.2568981"
                           z3="6.38737"
                           zFract="0.2874604"/>
                     <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="2.05553"
                           xFract="0.24354621"
                           y3="-0.00735"
                           yFract="-0.00087085"
                           z3="6.43778"
                           zFract="0.28972907"/>
                     <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="0.05308"
                           xFract="0.0062891"
                           y3="-0.1535"
                           yFract="-0.0181872"
                           z3="4.18132"
                           zFract="0.18817822"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06336"
                           xFract="-0.00750711"
                           y3="-0.03607"
                           yFract="-0.0042737"
                           z3="8.63695"
                           zFract="0.38870162"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24484479"
                           y3="2.13257"
                           yFract="0.25267417"
                           z3="4.31312"
                           zFract="0.19410981"/>
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                           xFract="0.24895498"
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                           yFract="0.24343128"
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                           zFract="0.38424527"/>
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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="0.49955924"
                           y3="1.97839"
                           yFract="0.2344064"
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                           zFract="0.28796085"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.42">
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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="0.24834005"
                           y3="6.23531"
                           yFract="0.73878081"
                           z3="9.73804"
                           zFract="0.43825563"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10005"
                           xFract="0.24882109"
                           y3="2.14421"
                           yFract="0.25405332"
                           z3="6.38884"
                           zFract="0.28752655"/>
                     <atom elementType="Ni"
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                           x3="6.3206"
                           xFract="0.74888626"
                           y3="2.12165"
                           yFract="0.25138033"
                           z3="6.38672"
                           zFract="0.28743114"/>
                     <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"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03276"
                           xFract="0.00388152"
                           y3="6.32166"
                           yFract="0.74901185"
                           z3="4.19207"
                           zFract="0.18866202"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.28848"
                           xFract="0.50811374"
                           y3="6.34277"
                           yFract="0.75151303"
                           z3="8.52118"
                           zFract="0.38349145"/>
                     <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="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20876"
                           xFract="0.49866825"
                           y3="2.12195"
                           yFract="0.25141588"
                           z3="8.44133"
                           zFract="0.37989784"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.10069"
                           xFract="0.24889692"
                           y3="6.31468"
                           yFract="0.74818483"
                           z3="6.28459"
                           zFract="0.28283483"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29221"
                           xFract="0.74552251"
                           y3="4.24408"
                           yFract="0.50285308"
                           z3="8.39588"
                           zFract="0.37785239"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00104"
                           xFract="0.00012322"
                           y3="4.25967"
                           yFract="0.50470024"
                           z3="6.31516"
                           zFract="0.28421062"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11211"
                           xFract="0.25025"
                           y3="4.20669"
                           yFract="0.49842299"
                           z3="4.20292"
                           zFract="0.18915032"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="-0.02257"
                           xFract="-0.00267417"
                           y3="2.12639"
                           yFract="0.25194194"
                           z3="8.4469"
                           zFract="0.38014851"/>
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                           id="a22"
                           x3="4.17561"
                           xFract="0.49474052"
                           y3="4.25403"
                           yFract="0.50403199"
                           z3="6.35623"
                           zFract="0.28605896"/>
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                           id="a23"
                           x3="6.31558"
                           xFract="0.74829147"
                           y3="4.2165"
                           yFract="0.49958531"
                           z3="4.19982"
                           zFract="0.1890108"/>
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                           id="a24"
                           x3="2.06613"
                           xFract="0.24480213"
                           y3="4.11298"
                           yFract="0.48731991"
                           z3="8.53233"
                           zFract="0.38399325"/>
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                           id="a25"
                           x3="6.32146"
                           xFract="0.74898815"
                           y3="6.32142"
                           yFract="0.74898341"
                           z3="6.33394"
                           zFract="0.28505581"/>
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                           id="a26"
                           x3="4.24503"
                           xFract="0.50296564"
                           y3="6.31572"
                           yFract="0.74830806"
                           z3="4.2567"
                           zFract="0.19157066"/>
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                           id="a27"
                           x3="-0.1480"
                           xFract="-0.01753555"
                           y3="6.31336"
                           yFract="0.74802844"
                           z3="8.56598"
                           zFract="0.38550765"/>
                     <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="-0.01058"
                           xFract="-0.00125355"
                           y3="2.1104"
                           yFract="0.25004739"
                           z3="4.24661"
                           zFract="0.19111656"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12234"
                           xFract="0.25146209"
                           y3="0.02378"
                           yFract="0.00281754"
                           z3="4.27219"
                           zFract="0.19226778"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.3318"
                           xFract="0.75021327"
                           y3="0.02774"
                           yFract="0.00328673"
                           z3="8.5533"
                           zFract="0.38493699"/>
                     <atom elementType="Zn"
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                           xFract="-0.00180924"
                           y3="-0.0592"
                           yFract="-0.00701422"
                           z3="6.38511"
                           zFract="0.28735869"/>
                     <atom elementType="Zn"
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                           xFract="0.24722867"
                           y3="0.06251"
                           yFract="0.0074064"
                           z3="8.54601"
                           zFract="0.38460891"/>
                     <atom elementType="Zn"
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                           xFract="0.50157464"
                           y3="2.10574"
                           yFract="0.24949526"
                           z3="4.27088"
                           zFract="0.19220882"/>
                     <atom elementType="Zn"
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                           xFract="0.50134123"
                           y3="-0.0301"
                           yFract="-0.00356635"
                           z3="6.44306"
                           zFract="0.2899667"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3272"
                           xFract="0.74966825"
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                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.44">
                  <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="2.1007"
                           xFract="0.2488981"
                           y3="6.23948"
                           yFract="0.73927488"
                           z3="9.7494"
                           zFract="0.43876688"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09933"
                           xFract="0.24873578"
                           y3="2.14499"
                           yFract="0.25414573"
                           z3="6.39082"
                           zFract="0.28761566"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32051"
                           xFract="0.74887559"
                           y3="2.12188"
                           yFract="0.25140758"
                           z3="6.38897"
                           zFract="0.2875324"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03354"
                           xFract="0.00397393"
                           y3="6.32659"
                           yFract="0.74959597"
                           z3="4.19453"
                           zFract="0.18877273"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29045"
                           xFract="0.50834716"
                           y3="6.34175"
                           yFract="0.75139218"
                           z3="8.5197"
                           zFract="0.38342484"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20628"
                           xFract="0.49837441"
                           y3="2.12287"
                           yFract="0.25152488"
                           z3="8.44477"
                           zFract="0.38005266"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09836"
                           xFract="0.24862085"
                           y3="6.3156"
                           yFract="0.74829384"
                           z3="6.28146"
                           zFract="0.28269397"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29177"
                           xFract="0.74547038"
                           y3="4.24605"
                           yFract="0.50308649"
                           z3="8.39575"
                           zFract="0.37784653"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00028"
                           xFract="0.00003318"
                           y3="4.25931"
                           yFract="0.50465758"
                           z3="6.31619"
                           zFract="0.28425698"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11203"
                           xFract="0.25024052"
                           y3="4.20719"
                           yFract="0.49848223"
                           z3="4.20427"
                           zFract="0.18921107"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02223"
                           xFract="-0.00263389"
                           y3="2.12784"
                           yFract="0.25211374"
                           z3="8.44885"
                           zFract="0.38023627"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1757"
                           xFract="0.49475118"
                           y3="4.25529"
                           yFract="0.50418128"
                           z3="6.3565"
                           zFract="0.28607111"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31605"
                           xFract="0.74834716"
                           y3="4.21659"
                           yFract="0.49959597"
                           z3="4.19845"
                           zFract="0.18894914"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0672"
                           xFract="0.24492891"
                           y3="4.11434"
                           yFract="0.48748104"
                           z3="8.53469"
                           zFract="0.38409946"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3213"
                           xFract="0.74896919"
                           y3="6.32268"
                           yFract="0.7491327"
                           z3="6.3340"
                           zFract="0.28505851"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24504"
                           xFract="0.50296682"
                           y3="6.31463"
                           yFract="0.74817891"
                           z3="4.26023"
                           zFract="0.19172952"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14815"
                           xFract="-0.01755332"
                           y3="6.31286"
                           yFract="0.74796919"
                           z3="8.56941"
                           zFract="0.38566202"/>
                     <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="-0.01222"
                           xFract="-0.00144787"
                           y3="2.10894"
                           yFract="0.24987441"
                           z3="4.24684"
                           zFract="0.19112691"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12082"
                           xFract="0.25128199"
                           y3="0.02361"
                           yFract="0.00279739"
                           z3="4.2737"
                           zFract="0.19233573"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32964"
                           xFract="0.74995735"
                           y3="0.02715"
                           yFract="0.00321682"
                           z3="8.55405"
                           zFract="0.38497075"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01529"
                           xFract="-0.00181161"
                           y3="-0.0584"
                           yFract="-0.00691943"
                           z3="6.38566"
                           zFract="0.28738344"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0850"
                           xFract="0.24703791"
                           y3="0.06509"
                           yFract="0.00771209"
                           z3="8.54767"
                           zFract="0.38468362"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23162"
                           xFract="0.50137678"
                           y3="2.1054"
                           yFract="0.24945498"
                           z3="4.2740"
                           zFract="0.19234923"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23088"
                           xFract="0.5012891"
                           y3="-0.03257"
                           yFract="-0.003859"
                           z3="6.44436"
                           zFract="0.2900252"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32727"
                           xFract="0.74967654"
                           y3="-0.01861"
                           yFract="-0.00220498"
                           z3="4.25457"
                           zFract="0.1914748"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01101"
                           xFract="-0.0013045"
                           y3="2.16449"
                           yFract="0.25645616"
                           z3="6.39003"
                           zFract="0.28758011"/>
                     <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="2.05337"
                           xFract="0.24329028"
                           y3="-0.00855"
                           yFract="-0.00101303"
                           z3="6.44147"
                           zFract="0.28989514"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.05286"
                           xFract="0.00626303"
                           y3="-0.15453"
                           yFract="-0.01830924"
                           z3="4.1824"
                           zFract="0.18822682"/>
                     <atom elementType="O"
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                           xFract="-0.00774052"
                           y3="-0.03369"
                           yFract="-0.00399171"
                           z3="8.63795"
                           zFract="0.38874662"/>
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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="0.2448519"
                           y3="2.13086"
                           yFract="0.25247156"
                           z3="4.31438"
                           zFract="0.19416652"/>
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                           xFract="0.24867417"
                           y3="2.0555"
                           yFract="0.24354265"
                           z3="8.54364"
                           zFract="0.38450225"/>
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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="4.21594"
                           xFract="0.49951896"
                           y3="1.98122"
                           yFract="0.23474171"
                           z3="6.40123"
                           zFract="0.28808416"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75466825"
                           y3="0.0622"
                           yFract="0.00736967"
                           z3="6.40014"
                           zFract="0.2880351"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49669787"
                           y3="-0.04539"
                           yFract="-0.00537796"
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                           zFract="0.18908911"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.46">
                  <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="2.10288"
                           xFract="0.2491564"
                           y3="6.24142"
                           yFract="0.73950474"
                           z3="9.75469"
                           zFract="0.43900495"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09899"
                           xFract="0.2486955"
                           y3="2.14536"
                           yFract="0.25418957"
                           z3="6.39174"
                           zFract="0.28765707"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32046"
                           xFract="0.74886967"
                           y3="2.12199"
                           yFract="0.25142062"
                           z3="6.39001"
                           zFract="0.28757921"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0339"
                           xFract="0.00401659"
                           y3="6.32888"
                           yFract="0.7498673"
                           z3="4.19568"
                           zFract="0.18882448"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29137"
                           xFract="0.50845616"
                           y3="6.34128"
                           yFract="0.75133649"
                           z3="8.51901"
                           zFract="0.38339379"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20513"
                           xFract="0.49823815"
                           y3="2.12329"
                           yFract="0.25157464"
                           z3="8.44637"
                           zFract="0.38012466"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09728"
                           xFract="0.24849289"
                           y3="6.31603"
                           yFract="0.74834479"
                           z3="6.28001"
                           zFract="0.28262871"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29157"
                           xFract="0.74544668"
                           y3="4.24697"
                           yFract="0.5031955"
                           z3="8.39569"
                           zFract="0.37784383"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00007"
                           xFract="-0.00000829"
                           y3="4.25914"
                           yFract="0.50463744"
                           z3="6.31667"
                           zFract="0.28427858"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11199"
                           xFract="0.25023578"
                           y3="4.20743"
                           yFract="0.49851066"
                           z3="4.2049"
                           zFract="0.18923942"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02207"
                           xFract="-0.00261493"
                           y3="2.12852"
                           yFract="0.25219431"
                           z3="8.44976"
                           zFract="0.38027723"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17574"
                           xFract="0.49475592"
                           y3="4.25588"
                           yFract="0.50425118"
                           z3="6.35662"
                           zFract="0.28607651"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31627"
                           xFract="0.74837322"
                           y3="4.21663"
                           yFract="0.49960071"
                           z3="4.19781"
                           zFract="0.18892034"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0677"
                           xFract="0.24498815"
                           y3="4.11496"
                           yFract="0.4875545"
                           z3="8.53578"
                           zFract="0.38414851"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32122"
                           xFract="0.74895972"
                           y3="6.32327"
                           yFract="0.74920261"
                           z3="6.33403"
                           zFract="0.28505986"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24504"
                           xFract="0.50296682"
                           y3="6.31412"
                           yFract="0.74811848"
                           z3="4.26187"
                           zFract="0.19180333"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14822"
                           xFract="-0.01756161"
                           y3="6.31263"
                           yFract="0.74794194"
                           z3="8.5710"
                           zFract="0.38573357"/>
                     <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="-0.01298"
                           xFract="-0.00153791"
                           y3="2.10826"
                           yFract="0.24979384"
                           z3="4.24695"
                           zFract="0.19113186"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12011"
                           xFract="0.25119787"
                           y3="0.02353"
                           yFract="0.00278791"
                           z3="4.2744"
                           zFract="0.19236724"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32864"
                           xFract="0.74983886"
                           y3="0.02688"
                           yFract="0.00318483"
                           z3="8.55439"
                           zFract="0.38498605"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.0153"
                           xFract="-0.0018128"
                           y3="-0.05802"
                           yFract="-0.00687441"
                           z3="6.38591"
                           zFract="0.28739469"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08425"
                           xFract="0.24694905"
                           y3="0.06629"
                           yFract="0.00785427"
                           z3="8.54844"
                           zFract="0.38471827"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23085"
                           xFract="0.50128555"
                           y3="2.10524"
                           yFract="0.24943602"
                           z3="4.27545"
                           zFract="0.19241449"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.23068"
                           xFract="0.5012654"
                           y3="-0.03373"
                           yFract="-0.00399645"
                           z3="6.44497"
                           zFract="0.29005266"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32731"
                           xFract="0.74968128"
                           y3="-0.01793"
                           yFract="-0.00212441"
                           z3="4.25515"
                           zFract="0.1915009"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01092"
                           xFract="-0.00129384"
                           y3="2.16293"
                           yFract="0.25627133"
                           z3="6.39114"
                           zFract="0.28763006"/>
                     <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="2.05246"
                           xFract="0.24318246"
                           y3="-0.00905"
                           yFract="-0.00107227"
                           z3="6.44302"
                           zFract="0.2899649"/>
                     <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="0.05277"
                           xFract="0.00625237"
                           y3="-0.15496"
                           yFract="-0.01836019"
                           z3="4.18285"
                           zFract="0.18824707"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06615"
                           xFract="-0.00783768"
                           y3="-0.0327"
                           yFract="-0.00387441"
                           z3="8.63838"
                           zFract="0.38876598"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24485427"
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                           yFract="0.25238744"
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                           zFract="0.19418992"/>
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                           xFract="0.24855687"
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                           yFract="0.24358886"
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                           zFract="0.38460981"/>
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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="0.49950118"
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                           yFract="0.2348827"
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                           zFract="0.28813546"/>
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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"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
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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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                           x3="2.10455"
                           xFract="0.24935427"
                           y3="6.2434"
                           yFract="0.73973934"
                           z3="9.75684"
                           zFract="0.43910171"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09879"
                           xFract="0.2486718"
                           y3="2.14541"
                           yFract="0.2541955"
                           z3="6.39221"
                           zFract="0.28767822"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32041"
                           xFract="0.74886374"
                           y3="2.12212"
                           yFract="0.25143602"
                           z3="6.39045"
                           zFract="0.28759901"/>
                     <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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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03359"
                           xFract="0.00397986"
                           y3="6.3283"
                           yFract="0.74979858"
                           z3="4.19649"
                           zFract="0.18886094"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.29089"
                           xFract="0.50839929"
                           y3="6.34097"
                           yFract="0.75129976"
                           z3="8.51891"
                           zFract="0.38338929"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20469"
                           xFract="0.49818602"
                           y3="2.12359"
                           yFract="0.25161019"
                           z3="8.44723"
                           zFract="0.38016337"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09681"
                           xFract="0.2484372"
                           y3="6.31635"
                           yFract="0.7483827"
                           z3="6.27927"
                           zFract="0.28259541"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29152"
                           xFract="0.74544076"
                           y3="4.24755"
                           yFract="0.50326422"
                           z3="8.39568"
                           zFract="0.37784338"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00022"
                           xFract="-0.00002607"
                           y3="4.25914"
                           yFract="0.50463744"
                           z3="6.31696"
                           zFract="0.28429163"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11162"
                           xFract="0.25019194"
                           y3="4.20751"
                           yFract="0.49852014"
                           z3="4.20504"
                           zFract="0.18924572"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="-0.02217"
                           xFract="-0.00262678"
                           y3="2.12886"
                           yFract="0.2522346"
                           z3="8.45049"
                           zFract="0.38031008"/>
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                           id="a22"
                           x3="4.17565"
                           xFract="0.49474526"
                           y3="4.25625"
                           yFract="0.50429502"
                           z3="6.3571"
                           zFract="0.28609811"/>
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                           id="a23"
                           x3="6.31632"
                           xFract="0.74837915"
                           y3="4.2166"
                           yFract="0.49959716"
                           z3="4.19759"
                           zFract="0.18891044"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06804"
                           xFract="0.24502844"
                           y3="4.1153"
                           yFract="0.48759479"
                           z3="8.53666"
                           zFract="0.38418812"/>
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                           id="a25"
                           x3="6.32129"
                           xFract="0.74896801"
                           y3="6.32352"
                           yFract="0.74923223"
                           z3="6.33376"
                           zFract="0.2850477"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24526"
                           xFract="0.50299289"
                           y3="6.31377"
                           yFract="0.74807701"
                           z3="4.2627"
                           zFract="0.19184068"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14813"
                           xFract="-0.01755095"
                           y3="6.31283"
                           yFract="0.74796564"
                           z3="8.57207"
                           zFract="0.38578173"/>
                     <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="-0.01351"
                           xFract="-0.00160071"
                           y3="2.10791"
                           yFract="0.24975237"
                           z3="4.24688"
                           zFract="0.19112871"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12006"
                           xFract="0.25119194"
                           y3="0.0237"
                           yFract="0.00280806"
                           z3="4.27492"
                           zFract="0.19239064"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.32796"
                           xFract="0.74975829"
                           y3="0.02694"
                           yFract="0.00319194"
                           z3="8.5547"
                           zFract="0.3850"/>
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                           x3="-0.01549"
                           xFract="-0.00183531"
                           y3="-0.05782"
                           yFract="-0.00685071"
                           z3="6.38645"
                           zFract="0.28741899"/>
                     <atom elementType="Zn"
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                           x3="2.08372"
                           xFract="0.24688626"
                           y3="0.06656"
                           yFract="0.00788626"
                           z3="8.54879"
                           zFract="0.38473402"/>
                     <atom elementType="Zn"
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                           xFract="0.50125948"
                           y3="2.10498"
                           yFract="0.24940521"
                           z3="4.27625"
                           zFract="0.1924505"/>
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                           xFract="0.5012109"
                           y3="-0.03378"
                           yFract="-0.00400237"
                           z3="6.44542"
                           zFract="0.29007291"/>
                     <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="0.74965284"
                           y3="-0.01784"
                           yFract="-0.00211374"
                           z3="4.25531"
                           zFract="0.1915081"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
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                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 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.49">
                  <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="2.10793"
                           xFract="0.24975474"
                           y3="6.24743"
                           yFract="0.74021682"
                           z3="9.76227"
                           zFract="0.43934608"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09836"
                           xFract="0.24862085"
                           y3="2.14549"
                           yFract="0.25420498"
                           z3="6.39315"
                           zFract="0.28772052"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32027"
                           xFract="0.74884716"
                           y3="2.12239"
                           yFract="0.25146801"
                           z3="6.39133"
                           zFract="0.28763861"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03287"
                           xFract="0.00389455"
                           y3="6.32691"
                           yFract="0.74963389"
                           z3="4.19814"
                           zFract="0.18893519"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.28965"
                           xFract="0.50825237"
                           y3="6.34035"
                           yFract="0.7512263"
                           z3="8.51882"
                           zFract="0.38338524"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20382"
                           xFract="0.49808294"
                           y3="2.12422"
                           yFract="0.25168483"
                           z3="8.44899"
                           zFract="0.38024257"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09589"
                           xFract="0.2483282"
                           y3="6.31699"
                           yFract="0.74845853"
                           z3="6.27777"
                           zFract="0.2825279"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29142"
                           xFract="0.74542891"
                           y3="4.2487"
                           yFract="0.50340047"
                           z3="8.39569"
                           zFract="0.37784383"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.0005"
                           xFract="-0.00005924"
                           y3="4.25913"
                           yFract="0.50463626"
                           z3="6.31757"
                           zFract="0.28431908"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11083"
                           xFract="0.25009834"
                           y3="4.20764"
                           yFract="0.49853555"
                           z3="4.2053"
                           zFract="0.18925743"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02244"
                           xFract="-0.00265877"
                           y3="2.12957"
                           yFract="0.25231872"
                           z3="8.45204"
                           zFract="0.38037984"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17543"
                           xFract="0.49471919"
                           y3="4.25699"
                           yFract="0.5043827"
                           z3="6.35817"
                           zFract="0.28614626"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3164"
                           xFract="0.74838863"
                           y3="4.21651"
                           yFract="0.49958649"
                           z3="4.19718"
                           zFract="0.18889199"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06876"
                           xFract="0.24511374"
                           y3="4.11602"
                           yFract="0.48768009"
                           z3="8.53855"
                           zFract="0.38427318"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32145"
                           xFract="0.74898697"
                           y3="6.32403"
                           yFract="0.74929265"
                           z3="6.33318"
                           zFract="0.2850216"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24574"
                           xFract="0.50304976"
                           y3="6.31304"
                           yFract="0.74799052"
                           z3="4.26435"
                           zFract="0.19191494"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14792"
                           xFract="-0.01752607"
                           y3="6.31329"
                           yFract="0.74802014"
                           z3="8.57431"
                           zFract="0.38588254"/>
                     <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="-0.01461"
                           xFract="-0.00173104"
                           y3="2.1072"
                           yFract="0.24966825"
                           z3="4.24672"
                           zFract="0.19112151"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12002"
                           xFract="0.2511872"
                           y3="0.02408"
                           yFract="0.00285308"
                           z3="4.27599"
                           zFract="0.19243879"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32651"
                           xFract="0.74958649"
                           y3="0.02713"
                           yFract="0.00321445"
                           z3="8.55537"
                           zFract="0.38503015"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01592"
                           xFract="-0.00188626"
                           y3="-0.0574"
                           yFract="-0.00680095"
                           z3="6.38765"
                           zFract="0.287473"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08264"
                           xFract="0.24675829"
                           y3="0.06701"
                           yFract="0.00793957"
                           z3="8.54951"
                           zFract="0.38476643"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23022"
                           xFract="0.5012109"
                           y3="2.10444"
                           yFract="0.24934123"
                           z3="4.27789"
                           zFract="0.1925243"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22921"
                           xFract="0.50109123"
                           y3="-0.03376"
                           yFract="-0.0040"
                           z3="6.44639"
                           zFract="0.29011656"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32654"
                           xFract="0.74959005"
                           y3="-0.0177"
                           yFract="-0.00209716"
                           z3="4.25562"
                           zFract="0.19152205"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01142"
                           xFract="-0.00135308"
                           y3="2.16117"
                           yFract="0.2560628"
                           z3="6.39328"
                           zFract="0.28772637"/>
                     <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="2.05174"
                           xFract="0.24309716"
                           y3="-0.0098"
                           yFract="-0.00116114"
                           z3="6.4446"
                           zFract="0.290036"/>
                     <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="0.00617773"
                           y3="-0.15357"
                           yFract="-0.0181955"
                           z3="4.18396"
                           zFract="0.18829703"/>
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                           xFract="-0.00800355"
                           y3="-0.03279"
                           yFract="-0.00388507"
                           z3="8.6394"
                           zFract="0.38881188"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24495972"
                           y3="2.12947"
                           yFract="0.25230687"
                           z3="4.31614"
                           zFract="0.19424572"/>
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                           xFract="0.24836374"
                           y3="2.05901"
                           yFract="0.24395853"
                           z3="8.54991"
                           zFract="0.38478443"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2153"
                           xFract="0.49944313"
                           y3="1.98361"
                           yFract="0.23502488"
                           z3="6.4042"
                           zFract="0.28821782"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75427962"
                           y3="0.06193"
                           yFract="0.00733768"
                           z3="6.4022"
                           zFract="0.28812781"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49640877"
                           y3="-0.04769"
                           yFract="-0.00565047"
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                           zFract="0.18921152"/>
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                           xFract="0.50790403"
                           y3="-0.0243"
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.51">
                  <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="2.11453"
                           xFract="0.25053673"
                           y3="6.25537"
                           yFract="0.74115758"
                           z3="9.78044"
                           zFract="0.44016382"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.0975"
                           xFract="0.24851896"
                           y3="2.14552"
                           yFract="0.25420853"
                           z3="6.39507"
                           zFract="0.28780693"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31985"
                           xFract="0.74879739"
                           y3="2.12292"
                           yFract="0.25153081"
                           z3="6.39305"
                           zFract="0.28771602"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03088"
                           xFract="0.00365877"
                           y3="6.32255"
                           yFract="0.7491173"
                           z3="4.20147"
                           zFract="0.18908506"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.28548"
                           xFract="0.50775829"
                           y3="6.33913"
                           yFract="0.75108175"
                           z3="8.51941"
                           zFract="0.38341179"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2023"
                           xFract="0.49790284"
                           y3="2.12563"
                           yFract="0.2518519"
                           z3="8.45262"
                           zFract="0.38040594"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09429"
                           xFract="0.24813863"
                           y3="6.31826"
                           yFract="0.748609"
                           z3="6.27478"
                           zFract="0.28239334"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29123"
                           xFract="0.7454064"
                           y3="4.25097"
                           yFract="0.50366943"
                           z3="8.39592"
                           zFract="0.37785419"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00099"
                           xFract="-0.0001173"
                           y3="4.25906"
                           yFract="0.50462796"
                           z3="6.31904"
                           zFract="0.28438524"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10892"
                           xFract="0.24987204"
                           y3="4.20774"
                           yFract="0.49854739"
                           z3="4.20564"
                           zFract="0.18927273"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02335"
                           xFract="-0.00276659"
                           y3="2.13102"
                           yFract="0.25249052"
                           z3="8.4556"
                           zFract="0.38054005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17486"
                           xFract="0.49465166"
                           y3="4.25847"
                           yFract="0.50455806"
                           z3="6.36092"
                           zFract="0.28627003"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31639"
                           xFract="0.74838744"
                           y3="4.21623"
                           yFract="0.49955332"
                           z3="4.19666"
                           zFract="0.18886859"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07031"
                           xFract="0.24529739"
                           y3="4.11776"
                           yFract="0.48788626"
                           z3="8.54294"
                           zFract="0.38447075"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32187"
                           xFract="0.74903673"
                           y3="6.3250"
                           yFract="0.74940758"
                           z3="6.33173"
                           zFract="0.28495635"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24704"
                           xFract="0.50320379"
                           y3="6.31145"
                           yFract="0.74780213"
                           z3="4.2675"
                           zFract="0.19205671"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14723"
                           xFract="-0.01744431"
                           y3="6.31467"
                           yFract="0.74818365"
                           z3="8.57926"
                           zFract="0.38610531"/>
                     <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="-0.01687"
                           xFract="-0.00199882"
                           y3="2.1058"
                           yFract="0.24950237"
                           z3="4.24634"
                           zFract="0.19110441"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12023"
                           xFract="0.25121209"
                           y3="0.02513"
                           yFract="0.00297749"
                           z3="4.27817"
                           zFract="0.1925369"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32323"
                           xFract="0.74919787"
                           y3="0.02783"
                           yFract="0.00329739"
                           z3="8.5569"
                           zFract="0.38509901"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01723"
                           xFract="-0.00204147"
                           y3="-0.05651"
                           yFract="-0.0066955"
                           z3="6.39065"
                           zFract="0.28760801"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08037"
                           xFract="0.24648934"
                           y3="0.06714"
                           yFract="0.00795498"
                           z3="8.55105"
                           zFract="0.38483573"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2296"
                           xFract="0.50113744"
                           y3="2.10322"
                           yFract="0.24919668"
                           z3="4.28116"
                           zFract="0.19267147"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22669"
                           xFract="0.50079265"
                           y3="-0.03288"
                           yFract="-0.00389573"
                           z3="6.4486"
                           zFract="0.29021602"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3251"
                           xFract="0.74941943"
                           y3="-0.0177"
                           yFract="-0.00209716"
                           z3="4.25602"
                           zFract="0.19154005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01241"
                           xFract="-0.00147038"
                           y3="2.15917"
                           yFract="0.25582583"
                           z3="6.39645"
                           zFract="0.28786904"/>
                     <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="2.05112"
                           xFract="0.2430237"
                           y3="-0.0108"
                           yFract="-0.00127962"
                           z3="6.44666"
                           zFract="0.29012871"/>
                     <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="0.05101"
                           xFract="0.00604384"
                           y3="-0.15101"
                           yFract="-0.01789218"
                           z3="4.18575"
                           zFract="0.18837759"/>
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                           id="a48"
                           x3="-0.06945"
                           xFract="-0.00822867"
                           y3="-0.03357"
                           yFract="-0.00397749"
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                           zFract="0.38888074"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24513744"
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                           yFract="0.25223104"
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                           xFract="0.24808649"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.4993436"
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                           yFract="0.23517536"
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                           xFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
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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="0.25158057"
                           y3="6.26595"
                           yFract="0.74241114"
                           z3="9.80467"
                           zFract="0.44125428"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="2.09636"
                           xFract="0.24838389"
                           y3="2.14556"
                           yFract="0.25421327"
                           z3="6.39763"
                           zFract="0.28792214"/>
                     <atom elementType="Ni"
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                           x3="6.31928"
                           xFract="0.74872986"
                           y3="2.12363"
                           yFract="0.25161493"
                           z3="6.39533"
                           zFract="0.28781863"/>
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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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02823"
                           xFract="0.00334479"
                           y3="6.31673"
                           yFract="0.74842773"
                           z3="4.2059"
                           zFract="0.18928443"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27992"
                           xFract="0.50709953"
                           y3="6.33749"
                           yFract="0.75088744"
                           z3="8.5202"
                           zFract="0.38344734"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20028"
                           xFract="0.49766351"
                           y3="2.1275"
                           yFract="0.25207346"
                           z3="8.45748"
                           zFract="0.38062466"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09216"
                           xFract="0.24788626"
                           y3="6.31994"
                           yFract="0.74880806"
                           z3="6.2708"
                           zFract="0.28221422"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29097"
                           xFract="0.74537559"
                           y3="4.2540"
                           yFract="0.50402844"
                           z3="8.39624"
                           zFract="0.37786859"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00164"
                           xFract="-0.00019431"
                           y3="4.25898"
                           yFract="0.50461848"
                           z3="6.3210"
                           zFract="0.28447345"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10638"
                           xFract="0.24957109"
                           y3="4.20787"
                           yFract="0.4985628"
                           z3="4.20609"
                           zFract="0.18929298"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="-0.02456"
                           xFract="-0.00290995"
                           y3="2.13296"
                           yFract="0.25272038"
                           z3="8.46035"
                           zFract="0.38075383"/>
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                           id="a22"
                           x3="4.17409"
                           xFract="0.49456043"
                           y3="4.26043"
                           yFract="0.50479028"
                           z3="6.36457"
                           zFract="0.28643429"/>
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                           id="a23"
                           x3="6.31638"
                           xFract="0.74838626"
                           y3="4.21586"
                           yFract="0.49950948"
                           z3="4.19596"
                           zFract="0.18883708"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07237"
                           xFract="0.24554147"
                           y3="4.12009"
                           yFract="0.48816232"
                           z3="8.54879"
                           zFract="0.38473402"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32244"
                           xFract="0.74910427"
                           y3="6.3263"
                           yFract="0.74956161"
                           z3="6.3298"
                           zFract="0.28486949"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24876"
                           xFract="0.50340758"
                           y3="6.30932"
                           yFract="0.74754976"
                           z3="4.27169"
                           zFract="0.19224527"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14631"
                           xFract="-0.01733531"
                           y3="6.31651"
                           yFract="0.74840166"
                           z3="8.58586"
                           zFract="0.38640234"/>
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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="-0.01987"
                           xFract="-0.00235427"
                           y3="2.10392"
                           yFract="0.24927962"
                           z3="4.24583"
                           zFract="0.19108146"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12051"
                           xFract="0.25124526"
                           y3="0.02652"
                           yFract="0.00314218"
                           z3="4.28109"
                           zFract="0.19266832"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31886"
                           xFract="0.74868009"
                           y3="0.02876"
                           yFract="0.00340758"
                           z3="8.55895"
                           zFract="0.38519127"/>
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                           x3="-0.01898"
                           xFract="-0.00224882"
                           y3="-0.05534"
                           yFract="-0.00655687"
                           z3="6.39464"
                           zFract="0.28778758"/>
                     <atom elementType="Zn"
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                           x3="2.07735"
                           xFract="0.24613152"
                           y3="0.06732"
                           yFract="0.0079763"
                           z3="8.55309"
                           zFract="0.38492754"/>
                     <atom elementType="Zn"
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                           x3="4.22877"
                           xFract="0.5010391"
                           y3="2.10159"
                           yFract="0.24900355"
                           z3="4.28552"
                           zFract="0.19286769"/>
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                           xFract="0.50039573"
                           y3="-0.03171"
                           yFract="-0.00375711"
                           z3="6.45155"
                           zFract="0.29034878"/>
                     <atom elementType="Zn"
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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="0.74919313"
                           y3="-0.01771"
                           yFract="-0.00209834"
                           z3="4.25655"
                           zFract="0.19156391"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
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                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.54">
                  <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="2.11939"
                           xFract="0.25111256"
                           y3="6.26142"
                           yFract="0.74187441"
                           z3="9.79767"
                           zFract="0.44093924"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09678"
                           xFract="0.24843365"
                           y3="2.14561"
                           yFract="0.25421919"
                           z3="6.39662"
                           zFract="0.28787669"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3193"
                           xFract="0.74873223"
                           y3="2.12325"
                           yFract="0.25156991"
                           z3="6.39444"
                           zFract="0.28777858"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02969"
                           xFract="0.00351777"
                           y3="6.32094"
                           yFract="0.74892654"
                           z3="4.20344"
                           zFract="0.18917372"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.28167"
                           xFract="0.50730687"
                           y3="6.33844"
                           yFract="0.7510"
                           z3="8.52082"
                           zFract="0.38347525"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20128"
                           xFract="0.49778199"
                           y3="2.12677"
                           yFract="0.25198697"
                           z3="8.45543"
                           zFract="0.3805324"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09322"
                           xFract="0.24801185"
                           y3="6.31892"
                           yFract="0.7486872"
                           z3="6.27269"
                           zFract="0.28229928"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29099"
                           xFract="0.74537796"
                           y3="4.25239"
                           yFract="0.50383768"
                           z3="8.3966"
                           zFract="0.37788479"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00123"
                           xFract="-0.00014573"
                           y3="4.25874"
                           yFract="0.50459005"
                           z3="6.3206"
                           zFract="0.28445545"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10784"
                           xFract="0.24974408"
                           y3="4.20753"
                           yFract="0.49852251"
                           z3="4.20599"
                           zFract="0.18928848"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02435"
                           xFract="-0.00288507"
                           y3="2.13214"
                           yFract="0.25262322"
                           z3="8.45853"
                           zFract="0.38067192"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17436"
                           xFract="0.49459242"
                           y3="4.25937"
                           yFract="0.50466469"
                           z3="6.36315"
                           zFract="0.28637039"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3161"
                           xFract="0.74835308"
                           y3="4.21595"
                           yFract="0.49952014"
                           z3="4.19666"
                           zFract="0.18886859"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07142"
                           xFract="0.24542891"
                           y3="4.11961"
                           yFract="0.48810545"
                           z3="8.54672"
                           zFract="0.38464086"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32203"
                           xFract="0.74905569"
                           y3="6.32572"
                           yFract="0.74949289"
                           z3="6.33085"
                           zFract="0.28491674"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24805"
                           xFract="0.50332346"
                           y3="6.31022"
                           yFract="0.7476564"
                           z3="4.26957"
                           zFract="0.19214986"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14655"
                           xFract="-0.01736374"
                           y3="6.3158"
                           yFract="0.74831754"
                           z3="8.58322"
                           zFract="0.38628353"/>
                     <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="-0.01836"
                           xFract="-0.00217536"
                           y3="2.10478"
                           yFract="0.24938152"
                           z3="4.24625"
                           zFract="0.19110036"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.12011"
                           xFract="0.25119787"
                           y3="0.02595"
                           yFract="0.00307464"
                           z3="4.27949"
                           zFract="0.19259631"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.32032"
                           xFract="0.74885308"
                           y3="0.02845"
                           yFract="0.00337085"
                           z3="8.55816"
                           zFract="0.38515572"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.01865"
                           xFract="-0.00220972"
                           y3="-0.05595"
                           yFract="-0.00662915"
                           z3="6.39304"
                           zFract="0.28771557"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07884"
                           xFract="0.24630806"
                           y3="0.06698"
                           yFract="0.00793602"
                           z3="8.55237"
                           zFract="0.38489514"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22917"
                           xFract="0.50108649"
                           y3="2.10251"
                           yFract="0.24911256"
                           z3="4.28336"
                           zFract="0.19277048"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22464"
                           xFract="0.50054976"
                           y3="-0.03207"
                           yFract="-0.00379976"
                           z3="6.45052"
                           zFract="0.29030243"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32392"
                           xFract="0.74927962"
                           y3="-0.01761"
                           yFract="-0.00208649"
                           z3="4.25623"
                           zFract="0.1915495"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01327"
                           xFract="-0.00157227"
                           y3="2.15817"
                           yFract="0.25570735"
                           z3="6.39887"
                           zFract="0.28797795"/>
                     <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="2.0508"
                           xFract="0.24298578"
                           y3="-0.01142"
                           yFract="-0.00135308"
                           z3="6.44838"
                           zFract="0.29020612"/>
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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"
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                           x3="0.0501"
                           xFract="0.00593602"
                           y3="-0.14956"
                           yFract="-0.01772038"
                           z3="4.18728"
                           zFract="0.18844644"/>
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                           xFract="-0.00836967"
                           y3="-0.03423"
                           yFract="-0.00405569"
                           z3="8.64217"
                           zFract="0.38893654"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24525711"
                           y3="2.12871"
                           yFract="0.25221682"
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                           zFract="0.19440279"/>
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                           xFract="0.24787204"
                           y3="2.0678"
                           yFract="0.2450"
                           z3="8.55884"
                           zFract="0.38518632"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49925829"
                           y3="1.98563"
                           yFract="0.23526422"
                           z3="6.4090"
                           zFract="0.28843384"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75360308"
                           y3="0.06248"
                           yFract="0.00740284"
                           z3="6.40585"
                           zFract="0.28829208"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49604384"
                           y3="-0.05019"
                           yFract="-0.00594668"
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                           zFract="0.18939874"/>
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                           xFract="0.50655095"
                           y3="-0.01963"
                           yFract="-0.00232583"
                           z3="8.68372"
                           zFract="0.39080648"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
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                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.11976"
                           xFract="0.2511564"
                           y3="6.26199"
                           yFract="0.74194194"
                           z3="9.80102"
                           zFract="0.44109001"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09667"
                           xFract="0.24842062"
                           y3="2.14566"
                           yFract="0.25422512"
                           z3="6.39681"
                           zFract="0.28788524"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31913"
                           xFract="0.74871209"
                           y3="2.12324"
                           yFract="0.25156872"
                           z3="6.39461"
                           zFract="0.28778623"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02975"
                           xFract="0.00352488"
                           y3="6.32167"
                           yFract="0.74901303"
                           z3="4.20333"
                           zFract="0.18916877"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.28098"
                           xFract="0.50722512"
                           y3="6.3385"
                           yFract="0.75100711"
                           z3="8.52144"
                           zFract="0.38350315"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20125"
                           xFract="0.49777844"
                           y3="2.12691"
                           yFract="0.25200355"
                           z3="8.45572"
                           zFract="0.38054545"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0932"
                           xFract="0.24800948"
                           y3="6.31884"
                           yFract="0.74867773"
                           z3="6.27259"
                           zFract="0.28229478"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29092"
                           xFract="0.74536967"
                           y3="4.25236"
                           yFract="0.50383412"
                           z3="8.39692"
                           zFract="0.37789919"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00119"
                           xFract="-0.000141"
                           y3="4.25857"
                           yFract="0.50456991"
                           z3="6.32097"
                           zFract="0.2844721"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10793"
                           xFract="0.24975474"
                           y3="4.20737"
                           yFract="0.49850355"
                           z3="4.20608"
                           zFract="0.18929253"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.0246"
                           xFract="-0.00291469"
                           y3="2.13226"
                           yFract="0.25263744"
                           z3="8.45892"
                           zFract="0.38068947"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17428"
                           xFract="0.49458294"
                           y3="4.25934"
                           yFract="0.50466114"
                           z3="6.36344"
                           zFract="0.28638344"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31593"
                           xFract="0.74833294"
                           y3="4.21589"
                           yFract="0.49951303"
                           z3="4.19687"
                           zFract="0.18887804"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07149"
                           xFract="0.2454372"
                           y3="4.12005"
                           yFract="0.48815758"
                           z3="8.54731"
                           zFract="0.38466742"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32196"
                           xFract="0.74904739"
                           y3="6.32577"
                           yFract="0.74949882"
                           z3="6.33087"
                           zFract="0.28491764"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24817"
                           xFract="0.50333768"
                           y3="6.31009"
                           yFract="0.747641"
                           z3="4.26959"
                           zFract="0.19215077"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14642"
                           xFract="-0.01734834"
                           y3="6.31595"
                           yFract="0.74833531"
                           z3="8.58369"
                           zFract="0.38630468"/>
                     <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="-0.01838"
                           xFract="-0.00217773"
                           y3="2.10471"
                           yFract="0.24937322"
                           z3="4.24635"
                           zFract="0.19110486"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11996"
                           xFract="0.25118009"
                           y3="0.02604"
                           yFract="0.00308531"
                           z3="4.27943"
                           zFract="0.19259361"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31983"
                           xFract="0.74879502"
                           y3="0.02855"
                           yFract="0.0033827"
                           z3="8.55832"
                           zFract="0.38516292"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.0190"
                           xFract="-0.00225118"
                           y3="-0.05595"
                           yFract="-0.00662915"
                           z3="6.39332"
                           zFract="0.28772817"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07879"
                           xFract="0.24630213"
                           y3="0.06683"
                           yFract="0.00791825"
                           z3="8.55257"
                           zFract="0.38490414"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22915"
                           xFract="0.50108412"
                           y3="2.10256"
                           yFract="0.24911848"
                           z3="4.28342"
                           zFract="0.19277318"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22438"
                           xFract="0.50051896"
                           y3="-0.03192"
                           yFract="-0.00378199"
                           z3="6.45083"
                           zFract="0.29031638"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32376"
                           xFract="0.74926066"
                           y3="-0.01755"
                           yFract="-0.00207938"
                           z3="4.2562"
                           zFract="0.19154815"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01341"
                           xFract="-0.00158886"
                           y3="2.15834"
                           yFract="0.25572749"
                           z3="6.39909"
                           zFract="0.28798785"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.05085"
                           xFract="0.24299171"
                           y3="-0.0114"
                           yFract="-0.00135071"
                           z3="6.44861"
                           zFract="0.29021647"/>
                     <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="0.04999"
                           xFract="0.00592299"
                           y3="-0.14969"
                           yFract="-0.01773578"
                           z3="4.18752"
                           zFract="0.18845725"/>
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                           id="a48"
                           x3="-0.07062"
                           xFract="-0.0083673"
                           y3="-0.03433"
                           yFract="-0.00406754"
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                           zFract="0.38894374"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24526066"
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                           xFract="0.5000"
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                           yFract="0.23525948"
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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.57">
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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="0.25124052"
                           y3="6.26366"
                           yFract="0.74213981"
                           z3="9.80379"
                           zFract="0.44121467"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="2.09646"
                           xFract="0.24839573"
                           y3="2.1458"
                           yFract="0.25424171"
                           z3="6.39718"
                           zFract="0.28790189"/>
                     <atom elementType="Ni"
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                           x3="6.31869"
                           xFract="0.74865995"
                           y3="2.12318"
                           yFract="0.25156161"
                           z3="6.39486"
                           zFract="0.28779748"/>
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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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03013"
                           xFract="0.00356991"
                           y3="6.32391"
                           yFract="0.74927844"
                           z3="4.20263"
                           zFract="0.18913726"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27971"
                           xFract="0.50707464"
                           y3="6.33882"
                           yFract="0.75104502"
                           z3="8.52316"
                           zFract="0.38358056"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20129"
                           xFract="0.49778318"
                           y3="2.12717"
                           yFract="0.25203436"
                           z3="8.45607"
                           zFract="0.38056121"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09326"
                           xFract="0.24801659"
                           y3="6.31843"
                           yFract="0.74862915"
                           z3="6.27265"
                           zFract="0.28229748"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29073"
                           xFract="0.74534716"
                           y3="4.25205"
                           yFract="0.50379739"
                           z3="8.39785"
                           zFract="0.37794104"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00098"
                           xFract="-0.00011611"
                           y3="4.25816"
                           yFract="0.50452133"
                           z3="6.32184"
                           zFract="0.28451125"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10841"
                           xFract="0.24981161"
                           y3="4.20692"
                           yFract="0.49845024"
                           z3="4.20628"
                           zFract="0.18930153"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00297986"
                           y3="2.13238"
                           yFract="0.25265166"
                           z3="8.45957"
                           zFract="0.38071872"/>
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                           id="a22"
                           x3="4.17412"
                           xFract="0.49456398"
                           y3="4.25907"
                           yFract="0.50462915"
                           z3="6.36393"
                           zFract="0.28640549"/>
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                           id="a23"
                           x3="6.31547"
                           xFract="0.74827844"
                           y3="4.21575"
                           yFract="0.49949645"
                           z3="4.19755"
                           zFract="0.18890864"/>
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                           id="a24"
                           x3="2.07146"
                           xFract="0.24543365"
                           y3="4.12113"
                           yFract="0.48828555"
                           z3="8.5485"
                           zFract="0.38472097"/>
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                           id="a25"
                           x3="6.32167"
                           xFract="0.74901303"
                           y3="6.32579"
                           yFract="0.74950118"
                           z3="6.3312"
                           zFract="0.28493249"/>
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                           id="a26"
                           x3="4.24831"
                           xFract="0.50335427"
                           y3="6.30995"
                           yFract="0.74762441"
                           z3="4.26925"
                           zFract="0.19213546"/>
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                           id="a27"
                           x3="-0.14612"
                           xFract="-0.0173128"
                           y3="6.3162"
                           yFract="0.74836493"
                           z3="8.58443"
                           zFract="0.38633798"/>
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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="-0.01818"
                           xFract="-0.00215403"
                           y3="2.10474"
                           yFract="0.24937678"
                           z3="4.24671"
                           zFract="0.19112106"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.11953"
                           xFract="0.25112915"
                           y3="0.02617"
                           yFract="0.00310071"
                           z3="4.27898"
                           zFract="0.19257336"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74868365"
                           y3="0.02869"
                           yFract="0.00339929"
                           z3="8.55858"
                           zFract="0.38517462"/>
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                           xFract="-0.00234716"
                           y3="-0.05608"
                           yFract="-0.00664455"
                           z3="6.3938"
                           zFract="0.28774977"/>
                     <atom elementType="Zn"
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                           x3="2.07894"
                           xFract="0.24631991"
                           y3="0.06652"
                           yFract="0.00788152"
                           z3="8.55294"
                           zFract="0.38492079"/>
                     <atom elementType="Zn"
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                           xFract="0.50108531"
                           y3="2.10285"
                           yFract="0.24915284"
                           z3="4.28314"
                           zFract="0.19276058"/>
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                           xFract="0.50046209"
                           y3="-0.03169"
                           yFract="-0.00375474"
                           z3="6.45141"
                           zFract="0.29034248"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74922275"
                           y3="-0.01739"
                           yFract="-0.00206043"
                           z3="4.25606"
                           zFract="0.19154185"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01369"
                           xFract="-0.00162204"
                           y3="2.15908"
                           yFract="0.25581517"
                           z3="6.39934"
                           zFract="0.2879991"/>
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                     <bond atomRefs2="a24 a68" order="S"/>
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                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
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                     <bond atomRefs2="a27 a68" order="S"/>
                     <bond atomRefs2="a28 a49" order="S"/>
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                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
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                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
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                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.59">
                  <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="2.12301"
                           xFract="0.25154147"
                           y3="6.2696"
                           yFract="0.7428436"
                           z3="9.8137"
                           zFract="0.44166067"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09571"
                           xFract="0.24830687"
                           y3="2.14632"
                           yFract="0.25430332"
                           z3="6.39849"
                           zFract="0.28796085"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31711"
                           xFract="0.74847275"
                           y3="2.12296"
                           yFract="0.25153555"
                           z3="6.39575"
                           zFract="0.28783753"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0315"
                           xFract="0.00373223"
                           y3="6.3319"
                           yFract="0.75022512"
                           z3="4.20011"
                           zFract="0.18902385"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27515"
                           xFract="0.50653436"
                           y3="6.33997"
                           yFract="0.75118128"
                           z3="8.52932"
                           zFract="0.38385779"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20146"
                           xFract="0.49780332"
                           y3="2.1281"
                           yFract="0.25214455"
                           z3="8.45734"
                           zFract="0.38061836"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09348"
                           xFract="0.24804265"
                           y3="6.31695"
                           yFract="0.74845379"
                           z3="6.27288"
                           zFract="0.28230783"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.29005"
                           xFract="0.74526659"
                           y3="4.25094"
                           yFract="0.50366588"
                           z3="8.40117"
                           zFract="0.37809046"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00024"
                           xFract="-0.00002844"
                           y3="4.2567"
                           yFract="0.50434834"
                           z3="6.32492"
                           zFract="0.28464986"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11012"
                           xFract="0.25001422"
                           y3="4.2053"
                           yFract="0.49825829"
                           z3="4.2070"
                           zFract="0.18933393"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02712"
                           xFract="-0.00321327"
                           y3="2.1328"
                           yFract="0.25270142"
                           z3="8.46191"
                           zFract="0.38082403"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17353"
                           xFract="0.49449408"
                           y3="4.2581"
                           yFract="0.50451422"
                           z3="6.3657"
                           zFract="0.28648515"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31382"
                           xFract="0.74808294"
                           y3="4.21524"
                           yFract="0.49943602"
                           z3="4.19998"
                           zFract="0.189018"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07137"
                           xFract="0.24542299"
                           y3="4.12499"
                           yFract="0.48874289"
                           z3="8.55279"
                           zFract="0.38491404"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.32064"
                           xFract="0.748891"
                           y3="6.32588"
                           yFract="0.74951185"
                           z3="6.33237"
                           zFract="0.28498515"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24881"
                           xFract="0.50341351"
                           y3="6.30942"
                           yFract="0.74756161"
                           z3="4.2680"
                           zFract="0.19207921"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14504"
                           xFract="-0.01718483"
                           y3="6.3171"
                           yFract="0.74847156"
                           z3="8.58709"
                           zFract="0.3864577"/>
                     <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="-0.01745"
                           xFract="-0.00206754"
                           y3="2.10486"
                           yFract="0.249391"
                           z3="4.24798"
                           zFract="0.19117822"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11801"
                           xFract="0.25094905"
                           y3="0.02661"
                           yFract="0.00315284"
                           z3="4.27735"
                           zFract="0.1925"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31552"
                           xFract="0.74828436"
                           y3="0.0292"
                           yFract="0.00345972"
                           z3="8.55953"
                           zFract="0.38521737"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.0227"
                           xFract="-0.00268957"
                           y3="-0.05657"
                           yFract="-0.00670261"
                           z3="6.39551"
                           zFract="0.28782673"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07946"
                           xFract="0.24638152"
                           y3="0.06544"
                           yFract="0.00775355"
                           z3="8.55423"
                           zFract="0.38497885"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22919"
                           xFract="0.50108886"
                           y3="2.10391"
                           yFract="0.24927844"
                           z3="4.28215"
                           zFract="0.19271602"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22222"
                           xFract="0.50026303"
                           y3="-0.03085"
                           yFract="-0.00365521"
                           z3="6.45352"
                           zFract="0.29043744"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32231"
                           xFract="0.74908886"
                           y3="-0.01681"
                           yFract="-0.00199171"
                           z3="4.25556"
                           zFract="0.19151935"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01471"
                           xFract="-0.00174289"
                           y3="2.16172"
                           yFract="0.25612796"
                           z3="6.40022"
                           zFract="0.2880387"/>
                     <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="2.0515"
                           xFract="0.24306872"
                           y3="-0.01036"
                           yFract="-0.00122749"
                           z3="6.45025"
                           zFract="0.29029028"/>
                     <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="0.0492"
                           xFract="0.00582938"
                           y3="-0.15212"
                           yFract="-0.0180237"
                           z3="4.1894"
                           zFract="0.18854185"/>
                     <atom elementType="O"
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                           xFract="-0.00822038"
                           y3="-0.03503"
                           yFract="-0.00415047"
                           z3="8.64363"
                           zFract="0.38900225"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24519076"
                           y3="2.13121"
                           yFract="0.25251303"
                           z3="4.32119"
                           zFract="0.194473"/>
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                           xFract="0.24770261"
                           y3="2.06702"
                           yFract="0.24490758"
                           z3="8.55754"
                           zFract="0.38512781"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4991327"
                           y3="1.98442"
                           yFract="0.23512085"
                           z3="6.41139"
                           zFract="0.2885414"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75347512"
                           y3="0.06368"
                           yFract="0.00754502"
                           z3="6.40722"
                           zFract="0.28835374"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49632346"
                           y3="-0.05145"
                           yFract="-0.00609597"
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                           zFract="0.18943879"/>
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                           xFract="0.5061327"
                           y3="-0.01781"
                           yFract="-0.00211019"
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                           zFract="0.39090729"/>
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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="6.3618"
                           xFract="0.75376777"
                           y3="2.02101"
                           yFract="0.23945616"
                           z3="4.31024"
                           zFract="0.1939802"/>
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                           x3="6.30787"
                           xFract="0.74737796"
                           y3="2.19829"
                           yFract="0.2604609"
                           z3="8.53696"
                           zFract="0.38420162"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12438"
                           xFract="0.25170379"
                           y3="6.27591"
                           yFract="0.74359123"
                           z3="9.82113"
                           zFract="0.44199505"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09484"
                           xFract="0.24820379"
                           y3="2.14696"
                           yFract="0.25437915"
                           z3="6.40014"
                           zFract="0.2880351"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31559"
                           xFract="0.74829265"
                           y3="2.12298"
                           yFract="0.25153791"
                           z3="6.3958"
                           zFract="0.28783978"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03052"
                           xFract="0.00361611"
                           y3="6.3254"
                           yFract="0.74945498"
                           z3="4.19942"
                           zFract="0.1889928"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27475"
                           xFract="0.50648697"
                           y3="6.34018"
                           yFract="0.75120616"
                           z3="8.53417"
                           zFract="0.38407606"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20077"
                           xFract="0.49772156"
                           y3="2.12926"
                           yFract="0.25228199"
                           z3="8.45826"
                           zFract="0.38065977"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09256"
                           xFract="0.24793365"
                           y3="6.31618"
                           yFract="0.74836256"
                           z3="6.27219"
                           zFract="0.28227678"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28896"
                           xFract="0.74513744"
                           y3="4.25149"
                           yFract="0.50373104"
                           z3="8.40397"
                           zFract="0.37821647"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00041"
                           xFract="0.00004858"
                           y3="4.25746"
                           yFract="0.50443839"
                           z3="6.32591"
                           zFract="0.28469442"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11052"
                           xFract="0.25006161"
                           y3="4.20464"
                           yFract="0.49818009"
                           z3="4.20722"
                           zFract="0.18934383"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02776"
                           xFract="-0.0032891"
                           y3="2.13235"
                           yFract="0.2526481"
                           z3="8.46301"
                           zFract="0.38087354"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1730"
                           xFract="0.49443128"
                           y3="4.25758"
                           yFract="0.50445261"
                           z3="6.36722"
                           zFract="0.28655356"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31345"
                           xFract="0.7480391"
                           y3="4.21512"
                           yFract="0.4994218"
                           z3="4.2022"
                           zFract="0.18911791"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07085"
                           xFract="0.24536137"
                           y3="4.12774"
                           yFract="0.48906872"
                           z3="8.55701"
                           zFract="0.38510396"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31903"
                           xFract="0.74870024"
                           y3="6.32547"
                           yFract="0.74946327"
                           z3="6.33439"
                           zFract="0.28507606"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24876"
                           xFract="0.50340758"
                           y3="6.30935"
                           yFract="0.74755332"
                           z3="4.26645"
                           zFract="0.19200945"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14476"
                           xFract="-0.01715166"
                           y3="6.3178"
                           yFract="0.7485545"
                           z3="8.58903"
                           zFract="0.386545"/>
                     <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="-0.01733"
                           xFract="-0.00205332"
                           y3="2.1065"
                           yFract="0.24958531"
                           z3="4.24959"
                           zFract="0.19125068"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11842"
                           xFract="0.25099763"
                           y3="0.02706"
                           yFract="0.00320616"
                           z3="4.27608"
                           zFract="0.19244284"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31406"
                           xFract="0.74811137"
                           y3="0.02859"
                           yFract="0.00338744"
                           z3="8.56019"
                           zFract="0.38524707"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02388"
                           xFract="-0.00282938"
                           y3="-0.0575"
                           yFract="-0.0068128"
                           z3="6.39794"
                           zFract="0.28793609"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07996"
                           xFract="0.24644076"
                           y3="0.06498"
                           yFract="0.00769905"
                           z3="8.55499"
                           zFract="0.38501305"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22902"
                           xFract="0.50106872"
                           y3="2.10453"
                           yFract="0.2493519"
                           z3="4.28065"
                           zFract="0.19264851"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.22049"
                           xFract="0.50005806"
                           y3="-0.03157"
                           yFract="-0.00374052"
                           z3="6.45477"
                           zFract="0.2904937"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32066"
                           xFract="0.74889336"
                           y3="-0.01722"
                           yFract="-0.00204028"
                           z3="4.25531"
                           zFract="0.1915081"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01582"
                           xFract="-0.00187441"
                           y3="2.16458"
                           yFract="0.25646682"
                           z3="6.40119"
                           zFract="0.28808236"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0505"
                           xFract="0.24295024"
                           y3="-0.00921"
                           yFract="-0.00109123"
                           z3="6.45068"
                           zFract="0.29030963"/>
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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="0.00581517"
                           y3="-0.15001"
                           yFract="-0.0177737"
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                           zFract="0.18854995"/>
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                           xFract="-0.0081481"
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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.62">
                  <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="2.12447"
                           xFract="0.25171445"
                           y3="6.27681"
                           yFract="0.74369787"
                           z3="9.8235"
                           zFract="0.44210171"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.0947"
                           xFract="0.2481872"
                           y3="2.14706"
                           yFract="0.254391"
                           z3="6.40039"
                           zFract="0.28804635"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31534"
                           xFract="0.74826303"
                           y3="2.12297"
                           yFract="0.25153673"
                           z3="6.3958"
                           zFract="0.28783978"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.03029"
                           xFract="0.00358886"
                           y3="6.32435"
                           yFract="0.74933057"
                           z3="4.19938"
                           zFract="0.188991"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27476"
                           xFract="0.50648815"
                           y3="6.34018"
                           yFract="0.75120616"
                           z3="8.53487"
                           zFract="0.38410756"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.20063"
                           xFract="0.49770498"
                           y3="2.12946"
                           yFract="0.25230569"
                           z3="8.45841"
                           zFract="0.38066652"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0924"
                           xFract="0.24791469"
                           y3="6.31614"
                           yFract="0.74835782"
                           z3="6.2720"
                           zFract="0.28226823"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28878"
                           xFract="0.74511611"
                           y3="4.25161"
                           yFract="0.50374526"
                           z3="8.4044"
                           zFract="0.37823582"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00048"
                           xFract="0.00005687"
                           y3="4.25767"
                           yFract="0.50446327"
                           z3="6.32604"
                           zFract="0.28470027"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11057"
                           xFract="0.25006754"
                           y3="4.20457"
                           yFract="0.4981718"
                           z3="4.20722"
                           zFract="0.18934383"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02782"
                           xFract="-0.00329621"
                           y3="2.13225"
                           yFract="0.25263626"
                           z3="8.46313"
                           zFract="0.38087894"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17292"
                           xFract="0.4944218"
                           y3="4.25753"
                           yFract="0.50444668"
                           z3="6.36747"
                           zFract="0.28656481"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31341"
                           xFract="0.74803436"
                           y3="4.2151"
                           yFract="0.49941943"
                           z3="4.20252"
                           zFract="0.18913231"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07075"
                           xFract="0.24534953"
                           y3="4.12815"
                           yFract="0.4891173"
                           z3="8.55772"
                           zFract="0.38513591"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31873"
                           xFract="0.74866469"
                           y3="6.3254"
                           yFract="0.74945498"
                           z3="6.33474"
                           zFract="0.28509181"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24872"
                           xFract="0.50340284"
                           y3="6.30935"
                           yFract="0.74755332"
                           z3="4.2662"
                           zFract="0.1919982"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14475"
                           xFract="-0.01715047"
                           y3="6.3179"
                           yFract="0.74856635"
                           z3="8.58934"
                           zFract="0.38655896"/>
                     <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="-0.01736"
                           xFract="-0.00205687"
                           y3="2.10677"
                           yFract="0.2496173"
                           z3="4.24987"
                           zFract="0.19126328"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11849"
                           xFract="0.25100592"
                           y3="0.02712"
                           yFract="0.00321327"
                           z3="4.27592"
                           zFract="0.19243564"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.3139"
                           xFract="0.74809242"
                           y3="0.02847"
                           yFract="0.00337322"
                           z3="8.56029"
                           zFract="0.38525158"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02401"
                           xFract="-0.00284479"
                           y3="-0.05765"
                           yFract="-0.00683057"
                           z3="6.39831"
                           zFract="0.28795275"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08005"
                           xFract="0.24645142"
                           y3="0.06489"
                           yFract="0.00768839"
                           z3="8.5551"
                           zFract="0.385018"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22898"
                           xFract="0.50106398"
                           y3="2.10461"
                           yFract="0.24936137"
                           z3="4.28042"
                           zFract="0.19263816"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2202"
                           xFract="0.5000237"
                           y3="-0.03169"
                           yFract="-0.00375474"
                           z3="6.45496"
                           zFract="0.29050225"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32044"
                           xFract="0.7488673"
                           y3="-0.01733"
                           yFract="-0.00205332"
                           z3="4.2553"
                           zFract="0.19150765"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01601"
                           xFract="-0.00189692"
                           y3="2.16505"
                           yFract="0.25652251"
                           z3="6.40135"
                           zFract="0.28808956"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.05026"
                           xFract="0.2429218"
                           y3="-0.00903"
                           yFract="-0.00106991"
                           z3="6.45074"
                           zFract="0.29031233"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
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                     <bond atomRefs2="a18 a74" order="S"/>
                     <bond atomRefs2="a18 a77" order="S"/>
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                     <bond atomRefs2="a18 a64" order="S"/>
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                     <bond atomRefs2="a19 a42" order="S"/>
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                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a36" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
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                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a68" 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 a42" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12526"
                           xFract="0.25180806"
                           y3="6.28485"
                           yFract="0.74465047"
                           z3="9.84481"
                           zFract="0.44306076"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09338"
                           xFract="0.24803081"
                           y3="2.14793"
                           yFract="0.25449408"
                           z3="6.40261"
                           zFract="0.28814626"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31314"
                           xFract="0.74800237"
                           y3="2.12293"
                           yFract="0.25153199"
                           z3="6.39582"
                           zFract="0.28784068"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02829"
                           xFract="0.0033519"
                           y3="6.31491"
                           yFract="0.74821209"
                           z3="4.19901"
                           zFract="0.18897435"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27494"
                           xFract="0.50650948"
                           y3="6.34018"
                           yFract="0.75120616"
                           z3="8.54123"
                           zFract="0.38439379"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19934"
                           xFract="0.49755213"
                           y3="2.13122"
                           yFract="0.25251422"
                           z3="8.45969"
                           zFract="0.38072412"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09099"
                           xFract="0.24774763"
                           y3="6.31579"
                           yFract="0.74831635"
                           z3="6.2702"
                           zFract="0.28218722"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28719"
                           xFract="0.74492773"
                           y3="4.25276"
                           yFract="0.50388152"
                           z3="8.40827"
                           zFract="0.37840999"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00113"
                           xFract="0.00013389"
                           y3="4.25957"
                           yFract="0.50468839"
                           z3="6.32726"
                           zFract="0.28475518"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11099"
                           xFract="0.2501173"
                           y3="4.20389"
                           yFract="0.49809123"
                           z3="4.20724"
                           zFract="0.18934473"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02841"
                           xFract="-0.00336611"
                           y3="2.1314"
                           yFract="0.25253555"
                           z3="8.46423"
                           zFract="0.38092844"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17212"
                           xFract="0.49432701"
                           y3="4.25712"
                           yFract="0.5043981"
                           z3="6.36969"
                           zFract="0.28666472"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31309"
                           xFract="0.74799645"
                           y3="4.21493"
                           yFract="0.49939929"
                           z3="4.20546"
                           zFract="0.18926463"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06977"
                           xFract="0.24523341"
                           y3="4.13184"
                           yFract="0.4895545"
                           z3="8.56415"
                           zFract="0.38542529"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31602"
                           xFract="0.7483436"
                           y3="6.32482"
                           yFract="0.74938626"
                           z3="6.3379"
                           zFract="0.28523402"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24841"
                           xFract="0.50336611"
                           y3="6.30937"
                           yFract="0.74755569"
                           z3="4.2640"
                           zFract="0.19189919"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14462"
                           xFract="-0.01713507"
                           y3="6.31878"
                           yFract="0.74867062"
                           z3="8.59222"
                           zFract="0.38668857"/>
                     <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="-0.01759"
                           xFract="-0.00208412"
                           y3="2.10919"
                           yFract="0.24990403"
                           z3="4.25236"
                           zFract="0.19137534"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1192"
                           xFract="0.25109005"
                           y3="0.02761"
                           yFract="0.00327133"
                           z3="4.27443"
                           zFract="0.19236859"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31244"
                           xFract="0.74791943"
                           y3="0.0274"
                           yFract="0.00324645"
                           z3="8.56116"
                           zFract="0.38529073"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02515"
                           xFract="-0.00297986"
                           y3="-0.05906"
                           yFract="-0.00699763"
                           z3="6.40167"
                           zFract="0.28810396"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08083"
                           xFract="0.24654384"
                           y3="0.06403"
                           yFract="0.00758649"
                           z3="8.55613"
                           zFract="0.38506436"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22861"
                           xFract="0.50102014"
                           y3="2.10534"
                           yFract="0.24944787"
                           z3="4.27837"
                           zFract="0.1925459"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21762"
                           xFract="0.49971801"
                           y3="-0.03276"
                           yFract="-0.00388152"
                           z3="6.4566"
                           zFract="0.29057606"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31842"
                           xFract="0.74862796"
                           y3="-0.01833"
                           yFract="-0.0021718"
                           z3="4.25521"
                           zFract="0.1915036"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01769"
                           xFract="-0.00209597"
                           y3="2.16932"
                           yFract="0.25702844"
                           z3="6.40277"
                           zFract="0.28815347"/>
                     <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="2.04813"
                           xFract="0.24266943"
                           y3="-0.00746"
                           yFract="-0.00088389"
                           z3="6.45124"
                           zFract="0.29033483"/>
                     <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="0.04905"
                           xFract="0.00581161"
                           y3="-0.14668"
                           yFract="-0.01737915"
                           z3="4.1895"
                           zFract="0.18854635"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06789"
                           xFract="-0.00804384"
                           y3="-0.03497"
                           yFract="-0.00414336"
                           z3="8.64668"
                           zFract="0.38913951"/>
                     <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="0.24519431"
                           y3="2.13151"
                           yFract="0.25254858"
                           z3="4.3242"
                           zFract="0.19460846"/>
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                           xFract="0.24741706"
                           y3="2.06823"
                           yFract="0.24505095"
                           z3="8.54975"
                           zFract="0.38477723"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49886848"
                           y3="1.9833"
                           yFract="0.23498815"
                           z3="6.4138"
                           zFract="0.28864986"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7533045"
                           y3="0.06528"
                           yFract="0.0077346"
                           z3="6.41017"
                           zFract="0.2884865"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49639455"
                           y3="-0.05197"
                           yFract="-0.00615758"
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                           zFract="0.18938704"/>
                     <atom elementType="O"
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                           xFract="0.50547275"
                           y3="-0.01587"
                           yFract="-0.00188033"
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                           zFract="0.39114761"/>
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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="6.35986"
                           xFract="0.75353791"
                           y3="2.01824"
                           yFract="0.23912796"
                           z3="4.31351"
                           zFract="0.19412736"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.30911"
                           xFract="0.74752488"
                           y3="2.19462"
                           yFract="0.26002607"
                           z3="8.53857"
                           zFract="0.38427408"/>
                     <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"
                           id="a63"
                           x3="0.09686"
                           xFract="0.0114763"
                           y3="6.29702"
                           yFract="0.74609242"
                           z3="6.26446"
                           zFract="0.28192889"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.65">
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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="0.24980095"
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                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.12493"
                           xFract="0.25176896"
                           y3="6.2815"
                           yFract="0.74425355"
                           z3="9.83595"
                           zFract="0.44266202"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09393"
                           xFract="0.24809597"
                           y3="2.14757"
                           yFract="0.25445142"
                           z3="6.40169"
                           zFract="0.28810486"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31406"
                           xFract="0.74811137"
                           y3="2.12295"
                           yFract="0.25153436"
                           z3="6.39581"
                           zFract="0.28784023"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02912"
                           xFract="0.00345024"
                           y3="6.31884"
                           yFract="0.74867773"
                           z3="4.19917"
                           zFract="0.18898155"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27487"
                           xFract="0.50650118"
                           y3="6.34018"
                           yFract="0.75120616"
                           z3="8.53858"
                           zFract="0.38427453"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19988"
                           xFract="0.49761611"
                           y3="2.13049"
                           yFract="0.25242773"
                           z3="8.45916"
                           zFract="0.38070027"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09158"
                           xFract="0.24781754"
                           y3="6.31593"
                           yFract="0.74833294"
                           z3="6.27095"
                           zFract="0.28222097"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28785"
                           xFract="0.74500592"
                           y3="4.25229"
                           yFract="0.50382583"
                           z3="8.40666"
                           zFract="0.37833753"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00086"
                           xFract="0.0001019"
                           y3="4.25878"
                           yFract="0.50459479"
                           z3="6.32676"
                           zFract="0.28473267"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11081"
                           xFract="0.25009597"
                           y3="4.20417"
                           yFract="0.49812441"
                           z3="4.20723"
                           zFract="0.18934428"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02817"
                           xFract="-0.00333768"
                           y3="2.13175"
                           yFract="0.25257701"
                           z3="8.46377"
                           zFract="0.38090774"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17245"
                           xFract="0.49436611"
                           y3="4.25729"
                           yFract="0.50441825"
                           z3="6.36876"
                           zFract="0.28662286"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31322"
                           xFract="0.74801185"
                           y3="4.2150"
                           yFract="0.49940758"
                           z3="4.20424"
                           zFract="0.18920972"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07018"
                           xFract="0.24528199"
                           y3="4.1303"
                           yFract="0.48937204"
                           z3="8.56148"
                           zFract="0.38530513"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31714"
                           xFract="0.7484763"
                           y3="6.32506"
                           yFract="0.74941469"
                           z3="6.33659"
                           zFract="0.28517507"/>
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                           id="a26"
                           x3="4.24854"
                           xFract="0.50338152"
                           y3="6.30936"
                           yFract="0.7475545"
                           z3="4.26491"
                           zFract="0.19194014"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14468"
                           xFract="-0.01714218"
                           y3="6.31841"
                           yFract="0.74862678"
                           z3="8.59103"
                           zFract="0.38663501"/>
                     <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="-0.01749"
                           xFract="-0.00207227"
                           y3="2.10818"
                           yFract="0.24978436"
                           z3="4.25132"
                           zFract="0.19132853"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.1189"
                           xFract="0.2510545"
                           y3="0.02741"
                           yFract="0.00324763"
                           z3="4.27505"
                           zFract="0.19239649"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.31305"
                           xFract="0.74799171"
                           y3="0.02785"
                           yFract="0.00329976"
                           z3="8.5608"
                           zFract="0.38527453"/>
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                           id="a35"
                           x3="-0.02467"
                           xFract="-0.00292299"
                           y3="-0.05847"
                           yFract="-0.00692773"
                           z3="6.40027"
                           zFract="0.28804095"/>
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                           x3="2.08051"
                           xFract="0.24650592"
                           y3="0.06438"
                           yFract="0.00762796"
                           z3="8.5557"
                           zFract="0.385045"/>
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                           x3="4.22876"
                           xFract="0.50103791"
                           y3="2.10504"
                           yFract="0.24941232"
                           z3="4.27922"
                           zFract="0.19258416"/>
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                           xFract="0.49984479"
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                           yFract="-0.0038282"
                           z3="6.45592"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74872749"
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                           yFract="-0.00212204"
                           z3="4.25525"
                           zFract="0.1915054"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           z3="2.10979"
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                           yFract="0.25681754"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.67">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           x3="2.12489"
                           xFract="0.25176422"
                           y3="6.28195"
                           yFract="0.74430687"
                           z3="9.83712"
                           zFract="0.44271467"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <atom elementType="Ni"
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                           x3="2.09383"
                           xFract="0.24808412"
                           y3="2.14759"
                           yFract="0.25445379"
                           z3="6.40167"
                           zFract="0.28810396"/>
                     <atom elementType="Ni"
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                           x3="6.31398"
                           xFract="0.7481019"
                           y3="2.12292"
                           yFract="0.25153081"
                           z3="6.39586"
                           zFract="0.28784248"/>
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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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02905"
                           xFract="0.00344194"
                           y3="6.31964"
                           yFract="0.74877251"
                           z3="4.19929"
                           zFract="0.18898695"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27485"
                           xFract="0.50649882"
                           y3="6.34013"
                           yFract="0.75120024"
                           z3="8.53857"
                           zFract="0.38427408"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="Mg"
                           id="a12"
                           x3="4.1998"
                           xFract="0.49760664"
                           y3="2.13055"
                           yFract="0.25243483"
                           z3="8.4592"
                           zFract="0.38070207"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09161"
                           xFract="0.24782109"
                           y3="6.31619"
                           yFract="0.74836374"
                           z3="6.27064"
                           zFract="0.28220702"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28782"
                           xFract="0.74500237"
                           y3="4.25234"
                           yFract="0.50383175"
                           z3="8.40673"
                           zFract="0.37834068"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00076"
                           xFract="0.00009005"
                           y3="4.25898"
                           yFract="0.50461848"
                           z3="6.32686"
                           zFract="0.28473717"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11087"
                           xFract="0.25010308"
                           y3="4.20422"
                           yFract="0.49813033"
                           z3="4.20717"
                           zFract="0.18934158"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02816"
                           xFract="-0.00333649"
                           y3="2.13173"
                           yFract="0.25257464"
                           z3="8.46368"
                           zFract="0.38090369"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17239"
                           xFract="0.494359"
                           y3="4.2574"
                           yFract="0.50443128"
                           z3="6.36883"
                           zFract="0.28662601"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3132"
                           xFract="0.74800948"
                           y3="4.21498"
                           yFract="0.49940521"
                           z3="4.20421"
                           zFract="0.18920837"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07008"
                           xFract="0.24527014"
                           y3="4.13036"
                           yFract="0.48937915"
                           z3="8.56177"
                           zFract="0.38531818"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31697"
                           xFract="0.74845616"
                           y3="6.32508"
                           yFract="0.74941706"
                           z3="6.3367"
                           zFract="0.28518002"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24847"
                           xFract="0.50337322"
                           y3="6.30939"
                           yFract="0.74755806"
                           z3="4.26489"
                           zFract="0.19193924"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14473"
                           xFract="-0.0171481"
                           y3="6.3184"
                           yFract="0.74862559"
                           z3="8.59117"
                           zFract="0.38664131"/>
                     <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="-0.01762"
                           xFract="-0.00208768"
                           y3="2.10815"
                           yFract="0.24978081"
                           z3="4.25142"
                           zFract="0.19133303"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11881"
                           xFract="0.25104384"
                           y3="0.02736"
                           yFract="0.00324171"
                           z3="4.27511"
                           zFract="0.19239919"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31312"
                           xFract="0.7480"
                           y3="0.02783"
                           yFract="0.00329739"
                           z3="8.56083"
                           zFract="0.38527588"/>
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                           xFract="-0.00291588"
                           y3="-0.0585"
                           yFract="-0.00693128"
                           z3="6.40024"
                           zFract="0.2880396"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08055"
                           xFract="0.24651066"
                           y3="0.06431"
                           yFract="0.00761967"
                           z3="8.55571"
                           zFract="0.38504545"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22874"
                           xFract="0.50103555"
                           y3="2.10502"
                           yFract="0.24940995"
                           z3="4.27926"
                           zFract="0.19258596"/>
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                           id="a38"
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                           xFract="0.49983412"
                           y3="-0.03224"
                           yFract="-0.00381991"
                           z3="6.45595"
                           zFract="0.2905468"/>
                     <atom elementType="Zn"
                           id="a39"
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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="0.74874526"
                           y3="-0.01802"
                           yFract="-0.00213507"
                           z3="4.25534"
                           zFract="0.19150945"/>
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                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.01705"
                           xFract="-0.00202014"
                           y3="2.16768"
                           yFract="0.25683412"
                           z3="6.40216"
                           zFract="0.28812601"/>
                     <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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                           x3="2.04883"
                           xFract="0.24275237"
                           y3="-0.00815"
                           yFract="-0.00096564"
                           z3="6.45103"
                           zFract="0.29032538"/>
                     <atom elementType="O"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00581398"
                           y3="-0.14821"
                           yFract="-0.01756043"
                           z3="4.1895"
                           zFract="0.18854635"/>
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                           xFract="-0.00808175"
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                     <bond atomRefs2="a20 a47" order="S"/>
                     <bond atomRefs2="a20 a46" order="S"/>
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                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a68" 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 a42" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12451"
                           xFract="0.25171919"
                           y3="6.28598"
                           yFract="0.74478436"
                           z3="9.84768"
                           zFract="0.44318992"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.0930"
                           xFract="0.24798578"
                           y3="2.14783"
                           yFract="0.25448223"
                           z3="6.4015"
                           zFract="0.28809631"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31332"
                           xFract="0.7480237"
                           y3="2.12267"
                           yFract="0.25150118"
                           z3="6.39626"
                           zFract="0.28786049"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02836"
                           xFract="0.00336019"
                           y3="6.32689"
                           yFract="0.74963152"
                           z3="4.2004"
                           zFract="0.1890369"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27469"
                           xFract="0.50647986"
                           y3="6.33967"
                           yFract="0.75114573"
                           z3="8.53847"
                           zFract="0.38426958"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19917"
                           xFract="0.49753199"
                           y3="2.13113"
                           yFract="0.25250355"
                           z3="8.45953"
                           zFract="0.38071692"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09186"
                           xFract="0.24785071"
                           y3="6.31851"
                           yFract="0.74863863"
                           z3="6.26788"
                           zFract="0.28208281"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28758"
                           xFract="0.74497393"
                           y3="4.25283"
                           yFract="0.50388981"
                           z3="8.40735"
                           zFract="0.37836859"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00017"
                           xFract="-0.00002014"
                           y3="4.26082"
                           yFract="0.50483649"
                           z3="6.3278"
                           zFract="0.28477948"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11136"
                           xFract="0.25016114"
                           y3="4.2047"
                           yFract="0.4981872"
                           z3="4.20658"
                           zFract="0.18931503"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02805"
                           xFract="-0.00332346"
                           y3="2.1315"
                           yFract="0.25254739"
                           z3="8.46287"
                           zFract="0.38086724"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17183"
                           xFract="0.49429265"
                           y3="4.25844"
                           yFract="0.5045545"
                           z3="6.36941"
                           zFract="0.28665212"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31296"
                           xFract="0.74798104"
                           y3="4.21474"
                           yFract="0.49937678"
                           z3="4.20395"
                           zFract="0.18919667"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06919"
                           xFract="0.24516469"
                           y3="4.13086"
                           yFract="0.48943839"
                           z3="8.56442"
                           zFract="0.38543744"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31538"
                           xFract="0.74826777"
                           y3="6.32531"
                           yFract="0.74944431"
                           z3="6.33768"
                           zFract="0.28522412"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24785"
                           xFract="0.50329976"
                           y3="6.30962"
                           yFract="0.74758531"
                           z3="4.26468"
                           zFract="0.19192979"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14519"
                           xFract="-0.01720261"
                           y3="6.31831"
                           yFract="0.74861493"
                           z3="8.59245"
                           zFract="0.38669892"/>
                     <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="-0.01872"
                           xFract="-0.00221801"
                           y3="2.10792"
                           yFract="0.24975355"
                           z3="4.25234"
                           zFract="0.19137444"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11796"
                           xFract="0.25094313"
                           y3="0.02699"
                           yFract="0.00319787"
                           z3="4.27565"
                           zFract="0.19242349"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31376"
                           xFract="0.74807583"
                           y3="0.02765"
                           yFract="0.00327607"
                           z3="8.56109"
                           zFract="0.38528758"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02408"
                           xFract="-0.00285308"
                           y3="-0.05873"
                           yFract="-0.00695853"
                           z3="6.39993"
                           zFract="0.28802565"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08092"
                           xFract="0.2465545"
                           y3="0.06361"
                           yFract="0.00753673"
                           z3="8.55579"
                           zFract="0.38504905"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2285"
                           xFract="0.50100711"
                           y3="2.10486"
                           yFract="0.249391"
                           z3="4.27959"
                           zFract="0.19260081"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21772"
                           xFract="0.49972986"
                           y3="-0.03156"
                           yFract="-0.00373934"
                           z3="6.45627"
                           zFract="0.29056121"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32079"
                           xFract="0.74890877"
                           y3="-0.01896"
                           yFract="-0.00224645"
                           z3="4.25614"
                           zFract="0.19154545"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.0176"
                           xFract="-0.00208531"
                           y3="2.16894"
                           yFract="0.25698341"
                           z3="6.40205"
                           zFract="0.28812106"/>
                     <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="2.04716"
                           xFract="0.2425545"
                           y3="-0.00849"
                           yFract="-0.00100592"
                           z3="6.45099"
                           zFract="0.29032358"/>
                     <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="0.04919"
                           xFract="0.0058282"
                           y3="-0.15072"
                           yFract="-0.01785782"
                           z3="4.18923"
                           zFract="0.1885342"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06808"
                           xFract="-0.00806635"
                           y3="-0.03492"
                           yFract="-0.00413744"
                           z3="8.64683"
                           zFract="0.38914626"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24523934"
                           y3="2.13131"
                           yFract="0.25252488"
                           z3="4.32436"
                           zFract="0.19461566"/>
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                           y3="2.07101"
                           yFract="0.24538033"
                           z3="8.54977"
                           zFract="0.38477813"/>
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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="0.49886374"
                           y3="1.98333"
                           yFract="0.23499171"
                           z3="6.41266"
                           zFract="0.28859856"/>
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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="0.75329739"
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                           yFract="0.00764455"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49615758"
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                           zFract="0.18937129"/>
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                           xFract="0.5053981"
                           y3="-0.01665"
                           yFract="-0.00197275"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75366825"
                           y3="2.01917"
                           yFract="0.23923815"
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                           xFract="0.74737085"
                           y3="2.19414"
                           yFract="0.25996919"
                           z3="8.53858"
                           zFract="0.38427453"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.01129384"
                           y3="6.29443"
                           yFract="0.74578555"
                           z3="6.26364"
                           zFract="0.28189199"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.12874"
                           xFract="0.25222038"
                           y3="4.23821"
                           yFract="0.50215758"
                           z3="6.25895"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.70">
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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="0.25149882"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25251185"
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                           yFract="0.49819431"
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                           yFract="0.49937441"
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                           yFract="0.74944787"
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                           y3="2.1100"
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                           yFract="0.24975118"
                           z3="4.25242"
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                           z3="0.0000"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <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="2.12463"
                           xFract="0.25173341"
                           y3="6.29177"
                           yFract="0.74547038"
                           z3="9.85334"
                           zFract="0.44344464"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.09207"
                           xFract="0.24787559"
                           y3="2.14828"
                           yFract="0.25453555"
                           z3="6.40108"
                           zFract="0.28807741"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31274"
                           xFract="0.74795498"
                           y3="2.1225"
                           yFract="0.25148104"
                           z3="6.39684"
                           zFract="0.28788659"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02772"
                           xFract="0.00328436"
                           y3="6.33261"
                           yFract="0.75030924"
                           z3="4.20138"
                           zFract="0.18908101"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27417"
                           xFract="0.50641825"
                           y3="6.33909"
                           yFract="0.75107701"
                           z3="8.53823"
                           zFract="0.38425878"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19848"
                           xFract="0.49745024"
                           y3="2.13177"
                           yFract="0.25257938"
                           z3="8.45982"
                           zFract="0.38072997"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09211"
                           xFract="0.24788033"
                           y3="6.3210"
                           yFract="0.74893365"
                           z3="6.26446"
                           zFract="0.28192889"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28727"
                           xFract="0.7449372"
                           y3="4.25319"
                           yFract="0.50393246"
                           z3="8.4080"
                           zFract="0.37839784"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00138"
                           xFract="-0.00016351"
                           y3="4.26279"
                           yFract="0.50506991"
                           z3="6.32867"
                           zFract="0.28481863"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11156"
                           xFract="0.25018483"
                           y3="4.20526"
                           yFract="0.49825355"
                           z3="4.20605"
                           zFract="0.18929118"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.0280"
                           xFract="-0.00331754"
                           y3="2.13137"
                           yFract="0.25253199"
                           z3="8.46169"
                           zFract="0.38081413"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17108"
                           xFract="0.49420379"
                           y3="4.25969"
                           yFract="0.50470261"
                           z3="6.37006"
                           zFract="0.28668137"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31281"
                           xFract="0.74796327"
                           y3="4.21455"
                           yFract="0.49935427"
                           z3="4.20339"
                           zFract="0.18917147"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0681"
                           xFract="0.24503555"
                           y3="4.13157"
                           yFract="0.48952251"
                           z3="8.56748"
                           zFract="0.38557516"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31356"
                           xFract="0.74805213"
                           y3="6.32559"
                           yFract="0.74947749"
                           z3="6.33867"
                           zFract="0.28526868"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24721"
                           xFract="0.50322393"
                           y3="6.30991"
                           yFract="0.74761967"
                           z3="4.26453"
                           zFract="0.19192304"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14569"
                           xFract="-0.01726185"
                           y3="6.31816"
                           yFract="0.74859716"
                           z3="8.59399"
                           zFract="0.38676823"/>
                     <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="-0.01988"
                           xFract="-0.00235545"
                           y3="2.10772"
                           yFract="0.24972986"
                           z3="4.25319"
                           zFract="0.19141269"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11713"
                           xFract="0.25084479"
                           y3="0.02682"
                           yFract="0.00317773"
                           z3="4.27618"
                           zFract="0.19244734"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31443"
                           xFract="0.74815521"
                           y3="0.02753"
                           yFract="0.00326185"
                           z3="8.56148"
                           zFract="0.38530513"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02365"
                           xFract="-0.00280213"
                           y3="-0.05889"
                           yFract="-0.00697749"
                           z3="6.39956"
                           zFract="0.288009"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08135"
                           xFract="0.24660545"
                           y3="0.06308"
                           yFract="0.00747393"
                           z3="8.55592"
                           zFract="0.38505491"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22825"
                           xFract="0.50097749"
                           y3="2.10457"
                           yFract="0.24935664"
                           z3="4.28013"
                           zFract="0.19262511"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21693"
                           xFract="0.49963626"
                           y3="-0.03082"
                           yFract="-0.00365166"
                           z3="6.45651"
                           zFract="0.29057201"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32222"
                           xFract="0.7490782"
                           y3="-0.01982"
                           yFract="-0.00234834"
                           z3="4.25714"
                           zFract="0.19159046"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.0183"
                           xFract="-0.00216825"
                           y3="2.17005"
                           yFract="0.25711493"
                           z3="6.40183"
                           zFract="0.28811116"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.0453"
                           xFract="0.24233412"
                           y3="-0.00919"
                           yFract="-0.00108886"
                           z3="6.45096"
                           zFract="0.29032223"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.04929"
                           xFract="0.00584005"
                           y3="-0.15286"
                           yFract="-0.01811137"
                           z3="4.1890"
                           zFract="0.18852385"/>
                     <atom elementType="O"
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                           xFract="-0.00802133"
                           y3="-0.03481"
                           yFract="-0.00412441"
                           z3="8.64763"
                           zFract="0.38918227"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.07016"
                           xFract="0.24527962"
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                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a68" 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 a42" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12459"
                           xFract="0.25172867"
                           y3="6.28966"
                           yFract="0.74522038"
                           z3="9.85127"
                           zFract="0.44335149"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09241"
                           xFract="0.24791588"
                           y3="2.14811"
                           yFract="0.2545154"
                           z3="6.40123"
                           zFract="0.28808416"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31295"
                           xFract="0.74797986"
                           y3="2.12256"
                           yFract="0.25148815"
                           z3="6.39663"
                           zFract="0.28787714"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02795"
                           xFract="0.00331161"
                           y3="6.33052"
                           yFract="0.75006161"
                           z3="4.20102"
                           zFract="0.18906481"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27436"
                           xFract="0.50644076"
                           y3="6.3393"
                           yFract="0.7511019"
                           z3="8.53832"
                           zFract="0.38426283"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19873"
                           xFract="0.49747986"
                           y3="2.13154"
                           yFract="0.25255213"
                           z3="8.45972"
                           zFract="0.38072547"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09202"
                           xFract="0.24786967"
                           y3="6.32009"
                           yFract="0.74882583"
                           z3="6.26571"
                           zFract="0.28198515"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28738"
                           xFract="0.74495024"
                           y3="4.25306"
                           yFract="0.50391706"
                           z3="8.40776"
                           zFract="0.37838704"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00094"
                           xFract="-0.00011137"
                           y3="4.26207"
                           yFract="0.5049846"
                           z3="6.32835"
                           zFract="0.28480423"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11149"
                           xFract="0.25017654"
                           y3="4.20506"
                           yFract="0.49822986"
                           z3="4.20624"
                           zFract="0.18929973"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02802"
                           xFract="-0.00331991"
                           y3="2.13142"
                           yFract="0.25253791"
                           z3="8.46212"
                           zFract="0.38083348"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17135"
                           xFract="0.49423578"
                           y3="4.25923"
                           yFract="0.5046481"
                           z3="6.36982"
                           zFract="0.28667057"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31286"
                           xFract="0.74796919"
                           y3="4.21462"
                           yFract="0.49936256"
                           z3="4.2036"
                           zFract="0.18918092"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0685"
                           xFract="0.24508294"
                           y3="4.13131"
                           yFract="0.48949171"
                           z3="8.56636"
                           zFract="0.38552475"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31423"
                           xFract="0.74813152"
                           y3="6.32549"
                           yFract="0.74946564"
                           z3="6.33831"
                           zFract="0.28525248"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24744"
                           xFract="0.50325118"
                           y3="6.30981"
                           yFract="0.74760782"
                           z3="4.26458"
                           zFract="0.19192529"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14551"
                           xFract="-0.01724052"
                           y3="6.31821"
                           yFract="0.74860308"
                           z3="8.59343"
                           zFract="0.38674302"/>
                     <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="-0.01946"
                           xFract="-0.00230569"
                           y3="2.1078"
                           yFract="0.24973934"
                           z3="4.25288"
                           zFract="0.19139874"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11743"
                           xFract="0.25088033"
                           y3="0.02688"
                           yFract="0.00318483"
                           z3="4.27599"
                           zFract="0.19243879"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31418"
                           xFract="0.74812559"
                           y3="0.02758"
                           yFract="0.00326777"
                           z3="8.56133"
                           zFract="0.38529838"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02381"
                           xFract="-0.00282109"
                           y3="-0.05883"
                           yFract="-0.00697038"
                           z3="6.39969"
                           zFract="0.28801485"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08119"
                           xFract="0.24658649"
                           y3="0.06327"
                           yFract="0.00749645"
                           z3="8.55587"
                           zFract="0.38505266"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22834"
                           xFract="0.50098815"
                           y3="2.10468"
                           yFract="0.24936967"
                           z3="4.27993"
                           zFract="0.19261611"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21722"
                           xFract="0.49967062"
                           y3="-0.03109"
                           yFract="-0.00368365"
                           z3="6.45642"
                           zFract="0.29056796"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3217"
                           xFract="0.74901659"
                           y3="-0.01951"
                           yFract="-0.00231161"
                           z3="4.25677"
                           zFract="0.19157381"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01805"
                           xFract="-0.00213863"
                           y3="2.16965"
                           yFract="0.25706754"
                           z3="6.40191"
                           zFract="0.28811476"/>
                     <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="2.04598"
                           xFract="0.24241469"
                           y3="-0.00893"
                           yFract="-0.00105806"
                           z3="6.45097"
                           zFract="0.29032268"/>
                     <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="0.04925"
                           xFract="0.00583531"
                           y3="-0.15208"
                           yFract="-0.01801896"
                           z3="4.18908"
                           zFract="0.18852745"/>
                     <atom elementType="O"
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                           xFract="-0.00803791"
                           y3="-0.03485"
                           yFract="-0.00412915"
                           z3="8.64734"
                           zFract="0.38916922"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24526422"
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                           yFract="0.2525"
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                           yFract="0.24562559"
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                           zFract="0.38472412"/>
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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="0.49882109"
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                           yFract="0.23498223"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="2.1100"
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                           z3="0.0000"
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                           xFract="0.74727607"
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                           yFract="0.25986256"
                           z3="8.5388"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           xFract="0.01117773"
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                           yFract="0.74565403"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.12905"
                           xFract="0.25225711"
                           y3="4.23747"
                           yFract="0.50206991"
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                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.75">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.28991"
                           yFract="0.74525"
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                           y3="2.12259"
                           yFract="0.25149171"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.00331161"
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                           yFract="0.74997275"
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                           zFract="0.18906121"/>
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                           xFract="0.50642536"
                           y3="6.33926"
                           yFract="0.75109716"
                           z3="8.53839"
                           zFract="0.38426598"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49747749"
                           y3="2.13157"
                           yFract="0.25255569"
                           z3="8.45971"
                           zFract="0.38072502"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.32006"
                           yFract="0.74882227"
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                           zFract="0.2819793"/>
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                           y3="4.25302"
                           yFract="0.50391232"
                           z3="8.40782"
                           zFract="0.37838974"/>
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                           xFract="-0.00011967"
                           y3="4.26206"
                           yFract="0.50498341"
                           z3="6.32833"
                           zFract="0.28480333"/>
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                           y3="4.20506"
                           yFract="0.49822986"
                           z3="4.20629"
                           zFract="0.18930198"/>
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                           y3="4.2200"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.25254147"
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                           yFract="0.50465166"
                           z3="6.36986"
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                           yFract="0.49936493"
                           z3="4.20355"
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                           xFract="0.2450782"
                           y3="4.13143"
                           yFract="0.48950592"
                           z3="8.56648"
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                           xFract="0.74812559"
                           y3="6.32549"
                           yFract="0.74946564"
                           z3="6.33833"
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                           xFract="0.50325237"
                           y3="6.30982"
                           yFract="0.747609"
                           z3="4.26458"
                           zFract="0.19192529"/>
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                           xFract="-0.01723934"
                           y3="6.31821"
                           yFract="0.74860308"
                           z3="8.5935"
                           zFract="0.38674617"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00230332"
                           y3="2.10783"
                           yFract="0.24974289"
                           z3="4.25286"
                           zFract="0.19139784"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="0.02696"
                           yFract="0.00319431"
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                           y3="2.1100"
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                     <bond atomRefs2="a37 a60" order="S"/>
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                     <bond atomRefs2="a40 a54" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.1249"
                           xFract="0.2517654"
                           y3="6.29221"
                           yFract="0.74552251"
                           z3="9.8522"
                           zFract="0.44339334"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09212"
                           xFract="0.24788152"
                           y3="2.14877"
                           yFract="0.2545936"
                           z3="6.40083"
                           zFract="0.28806616"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3130"
                           xFract="0.74798578"
                           y3="2.12282"
                           yFract="0.25151896"
                           z3="6.39707"
                           zFract="0.28789694"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02791"
                           xFract="0.00330687"
                           y3="6.32306"
                           yFract="0.74917773"
                           z3="4.20023"
                           zFract="0.18902925"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27308"
                           xFract="0.5062891"
                           y3="6.33891"
                           yFract="0.75105569"
                           z3="8.53907"
                           zFract="0.38429658"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19847"
                           xFract="0.49744905"
                           y3="2.13186"
                           yFract="0.25259005"
                           z3="8.4597"
                           zFract="0.38072457"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09172"
                           xFract="0.24783412"
                           y3="6.3198"
                           yFract="0.74879147"
                           z3="6.2644"
                           zFract="0.28192619"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28696"
                           xFract="0.74490047"
                           y3="4.25267"
                           yFract="0.50387085"
                           z3="8.40832"
                           zFract="0.37841224"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00162"
                           xFract="-0.00019194"
                           y3="4.26193"
                           yFract="0.50496801"
                           z3="6.32814"
                           zFract="0.28479478"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11053"
                           xFract="0.2500628"
                           y3="4.2051"
                           yFract="0.4982346"
                           z3="4.2067"
                           zFract="0.18932043"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02829"
                           xFract="-0.0033519"
                           y3="2.13175"
                           yFract="0.25257701"
                           z3="8.46144"
                           zFract="0.38080288"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17078"
                           xFract="0.49416825"
                           y3="4.25945"
                           yFract="0.50467417"
                           z3="6.37022"
                           zFract="0.28668857"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31296"
                           xFract="0.74798104"
                           y3="4.21482"
                           yFract="0.49938626"
                           z3="4.20314"
                           zFract="0.18916022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0681"
                           xFract="0.24503555"
                           y3="4.13248"
                           yFract="0.48963033"
                           z3="8.56757"
                           zFract="0.38557921"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31374"
                           xFract="0.74807346"
                           y3="6.32551"
                           yFract="0.74946801"
                           z3="6.33851"
                           zFract="0.28526148"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24757"
                           xFract="0.50326659"
                           y3="6.3099"
                           yFract="0.74761848"
                           z3="4.26454"
                           zFract="0.19192349"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14546"
                           xFract="-0.0172346"
                           y3="6.31821"
                           yFract="0.74860308"
                           z3="8.59417"
                           zFract="0.38677633"/>
                     <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="-0.01932"
                           xFract="-0.0022891"
                           y3="2.10811"
                           yFract="0.24977607"
                           z3="4.25271"
                           zFract="0.19139109"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11771"
                           xFract="0.25091351"
                           y3="0.0277"
                           yFract="0.00328199"
                           z3="4.27559"
                           zFract="0.19242079"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31381"
                           xFract="0.74808175"
                           y3="0.02762"
                           yFract="0.00327251"
                           z3="8.56178"
                           zFract="0.38531863"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02455"
                           xFract="-0.00290877"
                           y3="-0.05875"
                           yFract="-0.0069609"
                           z3="6.39998"
                           zFract="0.2880279"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08139"
                           xFract="0.24661019"
                           y3="0.06353"
                           yFract="0.00752725"
                           z3="8.55629"
                           zFract="0.38507156"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22834"
                           xFract="0.50098815"
                           y3="2.10449"
                           yFract="0.24934716"
                           z3="4.28025"
                           zFract="0.19263051"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21743"
                           xFract="0.4996955"
                           y3="-0.03135"
                           yFract="-0.00371445"
                           z3="6.45635"
                           zFract="0.29056481"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32115"
                           xFract="0.74895142"
                           y3="-0.01907"
                           yFract="-0.00225948"
                           z3="4.25702"
                           zFract="0.19158506"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01844"
                           xFract="-0.00218483"
                           y3="2.16901"
                           yFract="0.25699171"
                           z3="6.40177"
                           zFract="0.28810846"/>
                     <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="2.04604"
                           xFract="0.2424218"
                           y3="-0.00983"
                           yFract="-0.00116469"
                           z3="6.45128"
                           zFract="0.29033663"/>
                     <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="0.04914"
                           xFract="0.00582227"
                           y3="-0.14962"
                           yFract="-0.01772749"
                           z3="4.18934"
                           zFract="0.18853915"/>
                     <atom elementType="O"
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                           x3="-0.06699"
                           xFract="-0.0079372"
                           y3="-0.03473"
                           yFract="-0.00411493"
                           z3="8.6472"
                           zFract="0.38916292"/>
                     <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="0.24521919"
                           y3="2.13077"
                           yFract="0.2524609"
                           z3="4.32501"
                           zFract="0.19464491"/>
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                           xFract="0.24730806"
                           y3="2.07268"
                           yFract="0.2455782"
                           z3="8.54827"
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                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a68" 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 a42" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12483"
                           xFract="0.25175711"
                           y3="6.29217"
                           yFract="0.74551777"
                           z3="9.85343"
                           zFract="0.44344869"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09212"
                           xFract="0.24788152"
                           y3="2.14876"
                           yFract="0.25459242"
                           z3="6.40085"
                           zFract="0.28806706"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31299"
                           xFract="0.7479846"
                           y3="2.12282"
                           yFract="0.25151896"
                           z3="6.39707"
                           zFract="0.28789694"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0279"
                           xFract="0.00330569"
                           y3="6.32342"
                           yFract="0.74922038"
                           z3="4.20026"
                           zFract="0.1890306"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27303"
                           xFract="0.50628318"
                           y3="6.33891"
                           yFract="0.75105569"
                           z3="8.53915"
                           zFract="0.38430018"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19844"
                           xFract="0.4974455"
                           y3="2.13187"
                           yFract="0.25259123"
                           z3="8.45969"
                           zFract="0.38072412"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0917"
                           xFract="0.24783175"
                           y3="6.3198"
                           yFract="0.74879147"
                           z3="6.26435"
                           zFract="0.28192394"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28691"
                           xFract="0.74489455"
                           y3="4.25268"
                           yFract="0.50387204"
                           z3="8.40837"
                           zFract="0.37841449"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00166"
                           xFract="-0.00019668"
                           y3="4.26194"
                           yFract="0.50496919"
                           z3="6.32819"
                           zFract="0.28479703"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11057"
                           xFract="0.25006754"
                           y3="4.20508"
                           yFract="0.49823223"
                           z3="4.20671"
                           zFract="0.18932088"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02829"
                           xFract="-0.0033519"
                           y3="2.13176"
                           yFract="0.2525782"
                           z3="8.46142"
                           zFract="0.38080198"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17078"
                           xFract="0.49416825"
                           y3="4.25946"
                           yFract="0.50467536"
                           z3="6.37024"
                           zFract="0.28668947"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31291"
                           xFract="0.74797512"
                           y3="4.21482"
                           yFract="0.49938626"
                           z3="4.20313"
                           zFract="0.18915977"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06808"
                           xFract="0.24503318"
                           y3="4.13254"
                           yFract="0.48963744"
                           z3="8.56765"
                           zFract="0.38558281"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31373"
                           xFract="0.74807227"
                           y3="6.32551"
                           yFract="0.74946801"
                           z3="6.33852"
                           zFract="0.28526193"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24759"
                           xFract="0.50326896"
                           y3="6.3099"
                           yFract="0.74761848"
                           z3="4.26454"
                           zFract="0.19192349"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14544"
                           xFract="-0.01723223"
                           y3="6.31823"
                           yFract="0.74860545"
                           z3="8.59421"
                           zFract="0.38677813"/>
                     <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="-0.01931"
                           xFract="-0.00228791"
                           y3="2.10807"
                           yFract="0.24977133"
                           z3="4.25268"
                           zFract="0.19138974"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11765"
                           xFract="0.2509064"
                           y3="0.02772"
                           yFract="0.00328436"
                           z3="4.27558"
                           zFract="0.19242034"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31377"
                           xFract="0.74807701"
                           y3="0.02761"
                           yFract="0.00327133"
                           z3="8.5618"
                           zFract="0.38531953"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02455"
                           xFract="-0.00290877"
                           y3="-0.05876"
                           yFract="-0.00696209"
                           z3="6.39994"
                           zFract="0.2880261"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0814"
                           xFract="0.24661137"
                           y3="0.06351"
                           yFract="0.00752488"
                           z3="8.5563"
                           zFract="0.38507201"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22835"
                           xFract="0.50098934"
                           y3="2.10452"
                           yFract="0.24935071"
                           z3="4.28026"
                           zFract="0.19263096"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21744"
                           xFract="0.49969668"
                           y3="-0.03134"
                           yFract="-0.00371327"
                           z3="6.45636"
                           zFract="0.29056526"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32117"
                           xFract="0.74895379"
                           y3="-0.01906"
                           yFract="-0.00225829"
                           z3="4.25701"
                           zFract="0.19158461"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.01846"
                           xFract="-0.0021872"
                           y3="2.16903"
                           yFract="0.25699408"
                           z3="6.40175"
                           zFract="0.28810756"/>
                     <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="2.04609"
                           xFract="0.24242773"
                           y3="-0.00984"
                           yFract="-0.00116588"
                           z3="6.45132"
                           zFract="0.29033843"/>
                     <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="0.04914"
                           xFract="0.00582227"
                           y3="-0.14975"
                           yFract="-0.01774289"
                           z3="4.18934"
                           zFract="0.18853915"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06698"
                           xFract="-0.00793602"
                           y3="-0.03472"
                           yFract="-0.00411374"
                           z3="8.6472"
                           zFract="0.38916292"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
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                           xFract="0.24521682"
                           y3="2.13084"
                           yFract="0.25246919"
                           z3="4.32502"
                           zFract="0.19464536"/>
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                           x3="2.08727"
                           xFract="0.24730687"
                           y3="2.07275"
                           yFract="0.24558649"
                           z3="8.54825"
                           zFract="0.38470972"/>
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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="0.49881872"
                           y3="1.98351"
                           yFract="0.23501303"
                           z3="6.41228"
                           zFract="0.28858146"/>
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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="0.75329147"
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                           yFract="0.00751659"
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                           zFract="0.28851485"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49598934"
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                           yFract="-0.00197038"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75372986"
                           y3="2.01846"
                           yFract="0.23915403"
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                           xFract="0.74723104"
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                           yFract="0.25984597"
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                           zFract="0.38427768"/>
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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="0.01120142"
                           y3="6.29495"
                           yFract="0.74584716"
                           z3="6.26337"
                           zFract="0.28187984"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.1294"
                           xFract="0.25229858"
                           y3="4.23786"
                           yFract="0.50211611"
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                           zFract="0.28173537"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.00167654"
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                           yFract="0.51590403"
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                           xFract="-0.00361019"
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                           yFract="0.5076173"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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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.80">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.29288"
                           yFract="0.7456019"
                           z3="9.85583"
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                           yFract="0.7500"
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                           xFract="0.24787204"
                           y3="2.14895"
                           yFract="0.25461493"
                           z3="6.40076"
                           zFract="0.28806301"/>
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                           xFract="0.74798578"
                           y3="2.12289"
                           yFract="0.25152725"
                           z3="6.39719"
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                           yFract="0.7500"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <atom elementType="Ni"
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                           xFract="0.00330332"
                           y3="6.32177"
                           yFract="0.74902488"
                           z3="4.20005"
                           zFract="0.18902115"/>
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                           xFract="0.5062263"
                           y3="6.33878"
                           yFract="0.75104028"
                           z3="8.53953"
                           zFract="0.38431728"/>
                     <atom elementType="Ni"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="Mg"
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                           x3="4.19831"
                           xFract="0.49743009"
                           y3="2.13199"
                           yFract="0.25260545"
                           z3="8.45968"
                           zFract="0.38072367"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09158"
                           xFract="0.24781754"
                           y3="6.31973"
                           yFract="0.74878318"
                           z3="6.26387"
                           zFract="0.28190234"/>
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                           x3="6.2867"
                           xFract="0.74486967"
                           y3="4.25257"
                           yFract="0.503859"
                           z3="8.40862"
                           zFract="0.37842574"/>
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                           xFract="-0.00022986"
                           y3="4.26191"
                           yFract="0.50496564"
                           z3="6.32822"
                           zFract="0.28479838"/>
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                           x3="2.11034"
                           xFract="0.25004028"
                           y3="4.20506"
                           yFract="0.49822986"
                           z3="4.20686"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="2.13188"
                           yFract="0.25259242"
                           z3="8.46118"
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                           y3="4.25955"
                           yFract="0.50468602"
                           z3="6.3704"
                           zFract="0.28669667"/>
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                           xFract="0.74796919"
                           y3="4.21487"
                           yFract="0.49939218"
                           z3="4.20298"
                           zFract="0.18915302"/>
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                           xFract="0.2450154"
                           y3="4.1330"
                           yFract="0.48969194"
                           z3="8.56814"
                           zFract="0.38560486"/>
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                           xFract="0.74805332"
                           y3="6.32553"
                           yFract="0.74947038"
                           z3="6.3386"
                           zFract="0.28526553"/>
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                           xFract="0.50327725"
                           y3="6.30994"
                           yFract="0.74762322"
                           z3="4.26453"
                           zFract="0.19192304"/>
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                           xFract="-0.01722749"
                           y3="6.31825"
                           yFract="0.74860782"
                           z3="8.5945"
                           zFract="0.38679118"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a29"
                           x3="-0.01925"
                           xFract="-0.00228081"
                           y3="2.1081"
                           yFract="0.24977488"
                           z3="4.25258"
                           zFract="0.19138524"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25090403"
                           y3="0.02801"
                           yFract="0.00331872"
                           z3="4.27545"
                           zFract="0.19241449"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           y3="0.02761"
                           yFract="0.00327133"
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                           zFract="0.38532763"/>
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 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.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.12498"
                           xFract="0.25177488"
                           y3="6.29498"
                           yFract="0.74585071"
                           z3="9.8594"
                           zFract="0.44371737"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09196"
                           xFract="0.24786256"
                           y3="2.14908"
                           yFract="0.25463033"
                           z3="6.40078"
                           zFract="0.28806391"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31289"
                           xFract="0.74797275"
                           y3="2.12287"
                           yFract="0.25152488"
                           z3="6.39729"
                           zFract="0.28790684"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02773"
                           xFract="0.00328555"
                           y3="6.32292"
                           yFract="0.74916114"
                           z3="4.19998"
                           zFract="0.189018"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.27186"
                           xFract="0.50614455"
                           y3="6.33874"
                           yFract="0.75103555"
                           z3="8.54051"
                           zFract="0.38436139"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19786"
                           xFract="0.49737678"
                           y3="2.13224"
                           yFract="0.25263507"
                           z3="8.45966"
                           zFract="0.38072277"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0913"
                           xFract="0.24778436"
                           y3="6.31978"
                           yFract="0.7487891"
                           z3="6.26284"
                           zFract="0.28185599"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28613"
                           xFract="0.74480213"
                           y3="4.25255"
                           yFract="0.50385664"
                           z3="8.40931"
                           zFract="0.3784568"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.0026"
                           xFract="-0.00030806"
                           y3="4.26201"
                           yFract="0.50497749"
                           z3="6.32863"
                           zFract="0.28481683"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11033"
                           xFract="0.2500391"
                           y3="4.20496"
                           yFract="0.49821801"
                           z3="4.2071"
                           zFract="0.18933843"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02851"
                           xFract="-0.00337796"
                           y3="2.13207"
                           yFract="0.25261493"
                           z3="8.46077"
                           zFract="0.38077273"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17034"
                           xFract="0.49411611"
                           y3="4.25979"
                           yFract="0.50471445"
                           z3="6.37079"
                           zFract="0.28671422"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31245"
                           xFract="0.74792062"
                           y3="4.21488"
                           yFract="0.49939336"
                           z3="4.20277"
                           zFract="0.18914356"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06759"
                           xFract="0.24497512"
                           y3="4.13397"
                           yFract="0.48980687"
                           z3="8.56942"
                           zFract="0.38566247"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31324"
                           xFract="0.74801422"
                           y3="6.32559"
                           yFract="0.74947749"
                           z3="6.33879"
                           zFract="0.28527408"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24785"
                           xFract="0.50329976"
                           y3="6.31002"
                           yFract="0.7476327"
                           z3="4.26454"
                           zFract="0.19192349"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14521"
                           xFract="-0.01720498"
                           y3="6.31838"
                           yFract="0.74862322"
                           z3="8.59515"
                           zFract="0.38682043"/>
                     <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="-0.0192"
                           xFract="-0.00227488"
                           y3="2.10786"
                           yFract="0.24974645"
                           z3="4.25228"
                           zFract="0.19137174"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11716"
                           xFract="0.25084834"
                           y3="0.02848"
                           yFract="0.00337441"
                           z3="4.27527"
                           zFract="0.19240639"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31318"
                           xFract="0.74800711"
                           y3="0.02749"
                           yFract="0.00325711"
                           z3="8.56233"
                           zFract="0.38534338"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02503"
                           xFract="-0.00296564"
                           y3="-0.05884"
                           yFract="-0.00697156"
                           z3="6.39977"
                           zFract="0.28801845"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08158"
                           xFract="0.2466327"
                           y3="0.06354"
                           yFract="0.00752844"
                           z3="8.55655"
                           zFract="0.38508326"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2285"
                           xFract="0.50100711"
                           y3="2.10463"
                           yFract="0.24936374"
                           z3="4.28065"
                           zFract="0.19264851"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21754"
                           xFract="0.49970853"
                           y3="-0.03148"
                           yFract="-0.00372986"
                           z3="6.45639"
                           zFract="0.29056661"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32107"
                           xFract="0.74894194"
                           y3="-0.01868"
                           yFract="-0.00221327"
                           z3="4.25715"
                           zFract="0.19159091"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.01897"
                           xFract="-0.00224763"
                           y3="2.1687"
                           yFract="0.25695498"
                           z3="6.40142"
                           zFract="0.28809271"/>
                     <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="2.04656"
                           xFract="0.24248341"
                           y3="-0.01065"
                           yFract="-0.00126185"
                           z3="6.45196"
                           zFract="0.29036724"/>
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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="0.04898"
                           xFract="0.00580332"
                           y3="-0.14941"
                           yFract="-0.01770261"
                           z3="4.18953"
                           zFract="0.1885477"/>
                     <atom elementType="O"
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                           x3="-0.06614"
                           xFract="-0.00783649"
                           y3="-0.03455"
                           yFract="-0.0040936"
                           z3="8.64709"
                           zFract="0.38915797"/>
                     <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="0.24515403"
                           y3="2.13124"
                           yFract="0.25251659"
                           z3="4.32504"
                           zFract="0.19464626"/>
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                           xFract="0.24727014"
                           y3="2.07328"
                           yFract="0.24564929"
                           z3="8.54774"
                           zFract="0.38468677"/>
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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="4.21005"
                           xFract="0.49882109"
                           y3="1.98402"
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                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.84">
                  <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="2.12581"
                           xFract="0.25187322"
                           y3="6.30445"
                           yFract="0.74697275"
                           z3="9.87547"
                           zFract="0.44444059"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09159"
                           xFract="0.24781872"
                           y3="2.14967"
                           yFract="0.25470024"
                           z3="6.40087"
                           zFract="0.28806796"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31242"
                           xFract="0.74791706"
                           y3="2.12279"
                           yFract="0.2515154"
                           z3="6.39774"
                           zFract="0.28792709"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02709"
                           xFract="0.00320972"
                           y3="6.32808"
                           yFract="0.74977251"
                           z3="4.19967"
                           zFract="0.18900405"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.26874"
                           xFract="0.50577488"
                           y3="6.33856"
                           yFract="0.75101422"
                           z3="8.54489"
                           zFract="0.38455851"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19586"
                           xFract="0.49713981"
                           y3="2.13339"
                           yFract="0.25277133"
                           z3="8.45956"
                           zFract="0.38071827"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.09005"
                           xFract="0.24763626"
                           y3="6.32001"
                           yFract="0.74881635"
                           z3="6.25822"
                           zFract="0.28164806"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28356"
                           xFract="0.74449763"
                           y3="4.25244"
                           yFract="0.5038436"
                           z3="8.4124"
                           zFract="0.37859586"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00558"
                           xFract="-0.00066114"
                           y3="4.26245"
                           yFract="0.50502962"
                           z3="6.33049"
                           zFract="0.28490054"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1103"
                           xFract="0.25003555"
                           y3="4.20448"
                           yFract="0.49816114"
                           z3="4.20818"
                           zFract="0.18938704"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02907"
                           xFract="-0.00344431"
                           y3="2.13291"
                           yFract="0.25271445"
                           z3="8.4589"
                           zFract="0.38068857"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.16917"
                           xFract="0.49397749"
                           y3="4.26085"
                           yFract="0.50484005"
                           z3="6.37255"
                           zFract="0.28679343"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.31058"
                           xFract="0.74769905"
                           y3="4.21495"
                           yFract="0.49940166"
                           z3="4.20181"
                           zFract="0.18910036"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06608"
                           xFract="0.24479621"
                           y3="4.13835"
                           yFract="0.49032583"
                           z3="8.57515"
                           zFract="0.38592034"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31178"
                           xFract="0.74784123"
                           y3="6.32589"
                           yFract="0.74951303"
                           z3="6.33962"
                           zFract="0.28531143"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24873"
                           xFract="0.50340403"
                           y3="6.31037"
                           yFract="0.74767417"
                           z3="4.2646"
                           zFract="0.19192619"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.1444"
                           xFract="-0.017109"
                           y3="6.31898"
                           yFract="0.74869431"
                           z3="8.59811"
                           zFract="0.38695365"/>
                     <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="-0.01895"
                           xFract="-0.00224526"
                           y3="2.10676"
                           yFract="0.24961611"
                           z3="4.25096"
                           zFract="0.19131233"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11507"
                           xFract="0.25060071"
                           y3="0.03062"
                           yFract="0.00362796"
                           z3="4.27444"
                           zFract="0.19236904"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31129"
                           xFract="0.74778318"
                           y3="0.02696"
                           yFract="0.00319431"
                           z3="8.5639"
                           zFract="0.38541404"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02612"
                           xFract="-0.00309479"
                           y3="-0.05924"
                           yFract="-0.00701896"
                           z3="6.39884"
                           zFract="0.2879766"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08205"
                           xFract="0.24668839"
                           y3="0.06352"
                           yFract="0.00752607"
                           z3="8.55705"
                           zFract="0.38510576"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22903"
                           xFract="0.50106991"
                           y3="2.10523"
                           yFract="0.24943483"
                           z3="4.28187"
                           zFract="0.19270342"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.2177"
                           xFract="0.49972749"
                           y3="-0.03177"
                           yFract="-0.00376422"
                           z3="6.45655"
                           zFract="0.29057381"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32124"
                           xFract="0.74896209"
                           y3="-0.01773"
                           yFract="-0.00210071"
                           z3="4.25747"
                           zFract="0.19160531"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02059"
                           xFract="-0.00243957"
                           y3="2.1679"
                           yFract="0.25686019"
                           z3="6.40026"
                           zFract="0.2880405"/>
                     <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="2.0482"
                           xFract="0.24267773"
                           y3="-0.01299"
                           yFract="-0.0015391"
                           z3="6.45408"
                           zFract="0.29046265"/>
                     <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="0.04849"
                           xFract="0.00574526"
                           y3="-0.1502"
                           yFract="-0.01779621"
                           z3="4.19002"
                           zFract="0.18856976"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06363"
                           xFract="-0.0075391"
                           y3="-0.03399"
                           yFract="-0.00402725"
                           z3="8.64683"
                           zFract="0.38914626"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
                           x3="2.06745"
                           xFract="0.24495853"
                           y3="2.13296"
                           yFract="0.25272038"
                           z3="4.32504"
                           zFract="0.19464626"/>
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                           xFract="0.24714336"
                           y3="2.07566"
                           yFract="0.24593128"
                           z3="8.54596"
                           zFract="0.38460666"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49882938"
                           y3="1.98574"
                           yFract="0.23527725"
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                           zFract="0.28859451"/>
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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="0.75310308"
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                           yFract="0.2500"
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                           xFract="0.74695735"
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                           yFract="0.74616825"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25215995"
                           y3="4.23999"
                           yFract="0.50236848"
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                           xFract="0.0000"
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                           xFract="-0.00369905"
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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.85">
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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="0.25200474"
                           y3="6.31708"
                           yFract="0.74846919"
                           z3="9.8969"
                           zFract="0.44540504"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.24775948"
                           y3="2.15045"
                           yFract="0.25479265"
                           z3="6.40099"
                           zFract="0.28807336"/>
                     <atom elementType="Ni"
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                           x3="6.31179"
                           xFract="0.74784242"
                           y3="2.12268"
                           yFract="0.25150237"
                           z3="6.39834"
                           zFract="0.2879541"/>
                     <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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a7"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02623"
                           xFract="0.00310782"
                           y3="6.33496"
                           yFract="0.75058768"
                           z3="4.19925"
                           zFract="0.18898515"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.26458"
                           xFract="0.50528199"
                           y3="6.33832"
                           yFract="0.75098578"
                           z3="8.55073"
                           zFract="0.38482133"/>
                     <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="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19319"
                           xFract="0.49682346"
                           y3="2.13493"
                           yFract="0.25295379"
                           z3="8.45943"
                           zFract="0.38071242"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08838"
                           xFract="0.24743839"
                           y3="6.32033"
                           yFract="0.74885427"
                           z3="6.25205"
                           zFract="0.28137039"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28013"
                           xFract="0.74409123"
                           y3="4.2523"
                           yFract="0.50382701"
                           z3="8.41652"
                           zFract="0.37878128"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00954"
                           xFract="-0.00113033"
                           y3="4.26305"
                           yFract="0.50510071"
                           z3="6.33298"
                           zFract="0.2850126"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11025"
                           xFract="0.25002962"
                           y3="4.20385"
                           yFract="0.49808649"
                           z3="4.20962"
                           zFract="0.18945185"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00353436"
                           y3="2.13403"
                           yFract="0.25284716"
                           z3="8.4564"
                           zFract="0.38057606"/>
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                           id="a22"
                           x3="4.1676"
                           xFract="0.49379147"
                           y3="4.26227"
                           yFract="0.50500829"
                           z3="6.3749"
                           zFract="0.28689919"/>
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                           id="a23"
                           x3="6.30809"
                           xFract="0.74740403"
                           y3="4.21503"
                           yFract="0.49941114"
                           z3="4.20053"
                           zFract="0.18904275"/>
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                           id="a24"
                           x3="2.06407"
                           xFract="0.24455806"
                           y3="4.14419"
                           yFract="0.49101777"
                           z3="8.58278"
                           zFract="0.38626373"/>
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                           x3="6.30983"
                           xFract="0.74761019"
                           y3="6.32629"
                           yFract="0.74956043"
                           z3="6.34073"
                           zFract="0.28536139"/>
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                           id="a26"
                           x3="4.24989"
                           xFract="0.50354147"
                           y3="6.31084"
                           yFract="0.74772986"
                           z3="4.26468"
                           zFract="0.19192979"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14331"
                           xFract="-0.01697986"
                           y3="6.31977"
                           yFract="0.74878791"
                           z3="8.60204"
                           zFract="0.38713051"/>
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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="-0.01862"
                           xFract="-0.00220616"
                           y3="2.1053"
                           yFract="0.24944313"
                           z3="4.24919"
                           zFract="0.19123267"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11227"
                           xFract="0.25026896"
                           y3="0.03346"
                           yFract="0.00396445"
                           z3="4.27334"
                           zFract="0.19231953"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74748341"
                           y3="0.02625"
                           yFract="0.00311019"
                           z3="8.56599"
                           zFract="0.3855081"/>
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                           xFract="-0.00326777"
                           y3="-0.05978"
                           yFract="-0.00708294"
                           z3="6.3976"
                           zFract="0.28792079"/>
                     <atom elementType="Zn"
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                           xFract="0.24676303"
                           y3="0.0635"
                           yFract="0.0075237"
                           z3="8.55773"
                           zFract="0.38513636"/>
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                           xFract="0.50115403"
                           y3="2.10603"
                           yFract="0.24952962"
                           z3="4.28349"
                           zFract="0.19277633"/>
                     <atom elementType="Zn"
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                           x3="4.21791"
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
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                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                     <bond atomRefs2="a41 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.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.12632"
                           xFract="0.25193365"
                           y3="6.30998"
                           yFract="0.74762796"
                           z3="9.88452"
                           zFract="0.44484788"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09136"
                           xFract="0.24779147"
                           y3="2.15001"
                           yFract="0.25474052"
                           z3="6.40094"
                           zFract="0.28807111"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31213"
                           xFract="0.7478827"
                           y3="2.12274"
                           yFract="0.25150948"
                           z3="6.3980"
                           zFract="0.28793879"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02669"
                           xFract="0.00316232"
                           y3="6.33085"
                           yFract="0.75010071"
                           z3="4.19954"
                           zFract="0.1889982"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.26697"
                           xFract="0.50556517"
                           y3="6.33845"
                           yFract="0.75100118"
                           z3="8.54742"
                           zFract="0.38467237"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19469"
                           xFract="0.49700118"
                           y3="2.13407"
                           yFract="0.2528519"
                           z3="8.45952"
                           zFract="0.38071647"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08934"
                           xFract="0.24755213"
                           y3="6.32017"
                           yFract="0.74883531"
                           z3="6.25557"
                           zFract="0.2815288"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28205"
                           xFract="0.74431872"
                           y3="4.25241"
                           yFract="0.50384005"
                           z3="8.4142"
                           zFract="0.37867687"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00727"
                           xFract="-0.00086137"
                           y3="4.26275"
                           yFract="0.50506517"
                           z3="6.33154"
                           zFract="0.28494779"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11026"
                           xFract="0.25003081"
                           y3="4.20424"
                           yFract="0.4981327"
                           z3="4.20878"
                           zFract="0.18941404"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.0294"
                           xFract="-0.00348341"
                           y3="2.13337"
                           yFract="0.25276896"
                           z3="8.45784"
                           zFract="0.38064086"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.16848"
                           xFract="0.49389573"
                           y3="4.26149"
                           yFract="0.50491588"
                           z3="6.37359"
                           zFract="0.28684023"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30952"
                           xFract="0.74757346"
                           y3="4.21499"
                           yFract="0.4994064"
                           z3="4.20129"
                           zFract="0.18907696"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06522"
                           xFract="0.24469431"
                           y3="4.14088"
                           yFract="0.49062559"
                           z3="8.57847"
                           zFract="0.38606976"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31093"
                           xFract="0.74774052"
                           y3="6.32605"
                           yFract="0.74953199"
                           z3="6.34012"
                           zFract="0.28533393"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24922"
                           xFract="0.50346209"
                           y3="6.31056"
                           yFract="0.74769668"
                           z3="4.26465"
                           zFract="0.19192844"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14393"
                           xFract="-0.01705332"
                           y3="6.31932"
                           yFract="0.7487346"
                           z3="8.5998"
                           zFract="0.3870297"/>
                     <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="-0.01884"
                           xFract="-0.00223223"
                           y3="2.10617"
                           yFract="0.24954621"
                           z3="4.25021"
                           zFract="0.19127858"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11392"
                           xFract="0.25046445"
                           y3="0.03184"
                           yFract="0.00377251"
                           z3="4.27399"
                           zFract="0.19234878"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.31022"
                           xFract="0.7476564"
                           y3="0.02665"
                           yFract="0.00315758"
                           z3="8.56479"
                           zFract="0.3854541"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02672"
                           xFract="-0.00316588"
                           y3="-0.05946"
                           yFract="-0.00704502"
                           z3="6.39835"
                           zFract="0.28795455"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0823"
                           xFract="0.24671801"
                           y3="0.0635"
                           yFract="0.0075237"
                           z3="8.55733"
                           zFract="0.38511836"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22933"
                           xFract="0.50110545"
                           y3="2.10558"
                           yFract="0.2494763"
                           z3="4.28256"
                           zFract="0.19273447"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21776"
                           xFract="0.4997346"
                           y3="-0.03193"
                           yFract="-0.00378318"
                           z3="6.45665"
                           zFract="0.29057831"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3213"
                           xFract="0.74896919"
                           y3="-0.01722"
                           yFract="-0.00204028"
                           z3="4.25765"
                           zFract="0.19161341"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.02151"
                           xFract="-0.00254858"
                           y3="2.16745"
                           yFract="0.25680687"
                           z3="6.3996"
                           zFract="0.2880108"/>
                     <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="2.04911"
                           xFract="0.24278555"
                           y3="-0.01428"
                           yFract="-0.00169194"
                           z3="6.45526"
                           zFract="0.29051575"/>
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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="0.04821"
                           xFract="0.00571209"
                           y3="-0.15059"
                           yFract="-0.01784242"
                           z3="4.19028"
                           zFract="0.18858146"/>
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                           xFract="-0.00737322"
                           y3="-0.03367"
                           yFract="-0.00398934"
                           z3="8.64668"
                           zFract="0.38913951"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24484953"
                           y3="2.13391"
                           yFract="0.25283294"
                           z3="4.32506"
                           zFract="0.19464716"/>
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                           xFract="0.24706991"
                           y3="2.07707"
                           yFract="0.24609834"
                           z3="8.54491"
                           zFract="0.38455941"/>
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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="4.21015"
                           xFract="0.49883294"
                           y3="1.98674"
                           yFract="0.23539573"
                           z3="6.41267"
                           zFract="0.28859901"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75301422"
                           y3="0.05901"
                           yFract="0.00699171"
                           z3="6.41286"
                           zFract="0.28860756"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.89">
                  <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="2.12707"
                           xFract="0.25202251"
                           y3="6.31559"
                           yFract="0.74829265"
                           z3="9.89101"
                           zFract="0.44513996"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09107"
                           xFract="0.24775711"
                           y3="2.15031"
                           yFract="0.25477607"
                           z3="6.40119"
                           zFract="0.28808236"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31176"
                           xFract="0.74783886"
                           y3="2.12266"
                           yFract="0.2515"
                           z3="6.39827"
                           zFract="0.28795095"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02614"
                           xFract="0.00309716"
                           y3="6.3317"
                           yFract="0.75020142"
                           z3="4.19985"
                           zFract="0.18901215"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.26558"
                           xFract="0.50540047"
                           y3="6.33829"
                           yFract="0.75098223"
                           z3="8.54976"
                           zFract="0.38477768"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19349"
                           xFract="0.496859"
                           y3="2.13484"
                           yFract="0.25294313"
                           z3="8.45962"
                           zFract="0.38072097"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08881"
                           xFract="0.24748934"
                           y3="6.32043"
                           yFract="0.74886611"
                           z3="6.25337"
                           zFract="0.28142979"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.28053"
                           xFract="0.74413863"
                           y3="4.2526"
                           yFract="0.50386256"
                           z3="8.41597"
                           zFract="0.37875653"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00863"
                           xFract="-0.00102251"
                           y3="4.26332"
                           yFract="0.5051327"
                           z3="6.33224"
                           zFract="0.2849793"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11009"
                           xFract="0.25001066"
                           y3="4.20422"
                           yFract="0.49813033"
                           z3="4.20914"
                           zFract="0.18943024"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02967"
                           xFract="-0.0035154"
                           y3="2.1336"
                           yFract="0.25279621"
                           z3="8.45709"
                           zFract="0.38060711"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.16779"
                           xFract="0.49381398"
                           y3="4.26228"
                           yFract="0.50500948"
                           z3="6.37473"
                           zFract="0.28689154"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30871"
                           xFract="0.74747749"
                           y3="4.21508"
                           yFract="0.49941706"
                           z3="4.20107"
                           zFract="0.18906706"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06448"
                           xFract="0.24460664"
                           y3="4.14322"
                           yFract="0.49090284"
                           z3="8.58171"
                           zFract="0.38621557"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.31009"
                           xFract="0.747641"
                           y3="6.3261"
                           yFract="0.74953791"
                           z3="6.34069"
                           zFract="0.28535959"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24961"
                           xFract="0.50350829"
                           y3="6.31065"
                           yFract="0.74770735"
                           z3="4.26478"
                           zFract="0.19193429"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14349"
                           xFract="-0.01700118"
                           y3="6.31966"
                           yFract="0.74877488"
                           z3="8.6013"
                           zFract="0.38709721"/>
                     <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="-0.0190"
                           xFract="-0.00225118"
                           y3="2.10596"
                           yFract="0.24952133"
                           z3="4.24964"
                           zFract="0.19125293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11337"
                           xFract="0.25039929"
                           y3="0.03285"
                           yFract="0.00389218"
                           z3="4.27375"
                           zFract="0.19233798"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30948"
                           xFract="0.74756872"
                           y3="0.02635"
                           yFract="0.00312204"
                           z3="8.56547"
                           zFract="0.3854847"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02694"
                           xFract="-0.00319194"
                           y3="-0.05958"
                           yFract="-0.00705924"
                           z3="6.3983"
                           zFract="0.2879523"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08242"
                           xFract="0.24673223"
                           y3="0.06339"
                           yFract="0.00751066"
                           z3="8.55749"
                           zFract="0.38512556"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22952"
                           xFract="0.50112796"
                           y3="2.10593"
                           yFract="0.24951777"
                           z3="4.28309"
                           zFract="0.19275833"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21761"
                           xFract="0.49971682"
                           y3="-0.03202"
                           yFract="-0.00379384"
                           z3="6.45674"
                           zFract="0.29058236"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32114"
                           xFract="0.74895024"
                           y3="-0.01697"
                           yFract="-0.00201066"
                           z3="4.25777"
                           zFract="0.19161881"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02222"
                           xFract="-0.0026327"
                           y3="2.16715"
                           yFract="0.25677133"
                           z3="6.39896"
                           zFract="0.287982"/>
                     <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="2.04963"
                           xFract="0.24284716"
                           y3="-0.01494"
                           yFract="-0.00177014"
                           z3="6.45596"
                           zFract="0.29054725"/>
                     <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="0.04804"
                           xFract="0.00569194"
                           y3="-0.15049"
                           yFract="-0.01783057"
                           z3="4.1903"
                           zFract="0.18858236"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06138"
                           xFract="-0.00727251"
                           y3="-0.03335"
                           yFract="-0.00395142"
                           z3="8.64658"
                           zFract="0.38913501"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24478199"
                           y3="2.13449"
                           yFract="0.25290166"
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                           zFract="0.19465122"/>
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                           xFract="0.24699171"
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                           yFract="0.24629384"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.23551659"
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                           zFract="0.28859766"/>
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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.90">
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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="0.25213981"
                           y3="6.32306"
                           yFract="0.74917773"
                           z3="9.89967"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2477109"
                           y3="2.15072"
                           yFract="0.25482464"
                           z3="6.40153"
                           zFract="0.28809766"/>
                     <atom elementType="Ni"
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                           x3="6.31126"
                           xFract="0.74777962"
                           y3="2.12256"
                           yFract="0.25148815"
                           z3="6.39862"
                           zFract="0.2879667"/>
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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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02541"
                           xFract="0.00301066"
                           y3="6.33282"
                           yFract="0.75033412"
                           z3="4.20025"
                           zFract="0.18903015"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.26372"
                           xFract="0.50518009"
                           y3="6.33807"
                           yFract="0.75095616"
                           z3="8.55288"
                           zFract="0.38491809"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <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="Mg"
                           id="a12"
                           x3="4.1919"
                           xFract="0.49667062"
                           y3="2.13587"
                           yFract="0.25306517"
                           z3="8.45976"
                           zFract="0.38072727"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0881"
                           xFract="0.24740521"
                           y3="6.32079"
                           yFract="0.74890877"
                           z3="6.25044"
                           zFract="0.28129793"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.2785"
                           xFract="0.7438981"
                           y3="4.25286"
                           yFract="0.50389336"
                           z3="8.41833"
                           zFract="0.37886274"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01045"
                           xFract="-0.00123815"
                           y3="4.26408"
                           yFract="0.50522275"
                           z3="6.33318"
                           zFract="0.2850216"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10987"
                           xFract="0.2499846"
                           y3="4.2042"
                           yFract="0.49812796"
                           z3="4.20963"
                           zFract="0.1894523"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00355924"
                           y3="2.13391"
                           yFract="0.25283294"
                           z3="8.45608"
                           zFract="0.38056166"/>
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                           x3="4.16687"
                           xFract="0.49370498"
                           y3="4.26334"
                           yFract="0.50513507"
                           z3="6.37625"
                           zFract="0.28695995"/>
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                           id="a23"
                           x3="6.30762"
                           xFract="0.74734834"
                           y3="4.2152"
                           yFract="0.49943128"
                           z3="4.20079"
                           zFract="0.18905446"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0635"
                           xFract="0.24449052"
                           y3="4.14633"
                           yFract="0.49127133"
                           z3="8.58602"
                           zFract="0.38640954"/>
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                           x3="6.30897"
                           xFract="0.74750829"
                           y3="6.32616"
                           yFract="0.74954502"
                           z3="6.34145"
                           zFract="0.28539379"/>
                     <atom elementType="Cu"
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                           x3="4.25012"
                           xFract="0.50356872"
                           y3="6.31077"
                           yFract="0.74772156"
                           z3="4.26497"
                           zFract="0.19194284"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14292"
                           xFract="-0.01693365"
                           y3="6.32011"
                           yFract="0.7488282"
                           z3="8.6033"
                           zFract="0.38718722"/>
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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="-0.0192"
                           xFract="-0.00227488"
                           y3="2.10568"
                           yFract="0.24948815"
                           z3="4.24888"
                           zFract="0.19121872"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.11262"
                           xFract="0.25031043"
                           y3="0.0342"
                           yFract="0.00405213"
                           z3="4.27343"
                           zFract="0.19232358"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74745261"
                           y3="0.02595"
                           yFract="0.00307464"
                           z3="8.56638"
                           zFract="0.38552565"/>
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                           xFract="-0.00322867"
                           y3="-0.05973"
                           yFract="-0.00707701"
                           z3="6.39823"
                           zFract="0.28794914"/>
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                           xFract="0.24675118"
                           y3="0.06325"
                           yFract="0.00749408"
                           z3="8.55771"
                           zFract="0.38513546"/>
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                           xFract="0.50115877"
                           y3="2.10639"
                           yFract="0.24957227"
                           z3="4.2838"
                           zFract="0.19279028"/>
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                           xFract="0.49969313"
                           y3="-0.03215"
                           yFract="-0.00380924"
                           z3="6.45686"
                           zFract="0.29058776"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74892536"
                           y3="-0.01665"
                           yFract="-0.00197275"
                           z3="4.25794"
                           zFract="0.19162646"/>
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                           xFract="0.2500"
                           y3="4.2200"
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                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
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                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
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                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
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                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
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                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.92">
                  <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="2.12782"
                           xFract="0.25211137"
                           y3="6.32137"
                           yFract="0.74897749"
                           z3="9.89873"
                           zFract="0.4454874"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.09071"
                           xFract="0.24771445"
                           y3="2.15066"
                           yFract="0.25481754"
                           z3="6.40153"
                           zFract="0.28809766"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31133"
                           xFract="0.74778791"
                           y3="2.12257"
                           yFract="0.25148934"
                           z3="6.39857"
                           zFract="0.28796445"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02553"
                           xFract="0.00302488"
                           y3="6.33187"
                           yFract="0.75022156"
                           z3="4.20029"
                           zFract="0.18903195"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.26418"
                           xFract="0.5052346"
                           y3="6.33808"
                           yFract="0.75095735"
                           z3="8.55221"
                           zFract="0.38488794"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.19222"
                           xFract="0.49670853"
                           y3="2.13571"
                           yFract="0.25304621"
                           z3="8.4598"
                           zFract="0.38072907"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0883"
                           xFract="0.24742891"
                           y3="6.32075"
                           yFract="0.74890403"
                           z3="6.25121"
                           zFract="0.28133258"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.27892"
                           xFract="0.74394787"
                           y3="4.25288"
                           yFract="0.50389573"
                           z3="8.41784"
                           zFract="0.37884068"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00994"
                           xFract="-0.00117773"
                           y3="4.26401"
                           yFract="0.50521445"
                           z3="6.33289"
                           zFract="0.28500855"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10987"
                           xFract="0.2499846"
                           y3="4.20429"
                           yFract="0.49813863"
                           z3="4.20943"
                           zFract="0.18944329"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.02996"
                           xFract="-0.00354976"
                           y3="2.13378"
                           yFract="0.25281754"
                           z3="8.45641"
                           zFract="0.38057651"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.16704"
                           xFract="0.49372512"
                           y3="4.26319"
                           yFract="0.5051173"
                           z3="6.37598"
                           zFract="0.28694779"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30793"
                           xFract="0.74738507"
                           y3="4.2152"
                           yFract="0.49943128"
                           z3="4.20097"
                           zFract="0.18906256"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06375"
                           xFract="0.24452014"
                           y3="4.14565"
                           yFract="0.49119076"
                           z3="8.58514"
                           zFract="0.38636994"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.3092"
                           xFract="0.74753555"
                           y3="6.32611"
                           yFract="0.7495391"
                           z3="6.34133"
                           zFract="0.28538839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.24998"
                           xFract="0.50355213"
                           y3="6.3107"
                           yFract="0.74771327"
                           z3="4.26496"
                           zFract="0.19194239"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14305"
                           xFract="-0.01694905"
                           y3="6.3200"
                           yFract="0.74881517"
                           z3="8.60283"
                           zFract="0.38716607"/>
                     <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="-0.01927"
                           xFract="-0.00228318"
                           y3="2.10589"
                           yFract="0.24951303"
                           z3="4.24912"
                           zFract="0.19122952"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1130"
                           xFract="0.25035545"
                           y3="0.03384"
                           yFract="0.00400948"
                           z3="4.27358"
                           zFract="0.19233033"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30881"
                           xFract="0.74748934"
                           y3="0.02604"
                           yFract="0.00308531"
                           z3="8.56611"
                           zFract="0.3855135"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02707"
                           xFract="-0.00320735"
                           y3="-0.05965"
                           yFract="-0.00706754"
                           z3="6.39842"
                           zFract="0.2879577"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0825"
                           xFract="0.24674171"
                           y3="0.06322"
                           yFract="0.00749052"
                           z3="8.55764"
                           zFract="0.38513231"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22969"
                           xFract="0.5011481"
                           y3="2.10631"
                           yFract="0.2495628"
                           z3="4.28359"
                           zFract="0.19278083"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21736"
                           xFract="0.4996872"
                           y3="-0.03212"
                           yFract="-0.00380569"
                           z3="6.45685"
                           zFract="0.29058731"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.32088"
                           xFract="0.74891943"
                           y3="-0.01681"
                           yFract="-0.00199171"
                           z3="4.25789"
                           zFract="0.19162421"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.0229"
                           xFract="-0.00271327"
                           y3="2.1669"
                           yFract="0.25674171"
                           z3="6.3983"
                           zFract="0.2879523"/>
                     <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="2.05004"
                           xFract="0.24289573"
                           y3="-0.0154"
                           yFract="-0.00182464"
                           z3="6.45653"
                           zFract="0.29057291"/>
                     <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="0.04791"
                           xFract="0.00567654"
                           y3="-0.15018"
                           yFract="-0.01779384"
                           z3="4.19025"
                           zFract="0.18858011"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00718957"
                           y3="-0.03301"
                           yFract="-0.00391114"
                           z3="8.6465"
                           zFract="0.38913141"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.06548"
                           xFract="0.24472512"
                           y3="2.13495"
                           yFract="0.25295616"
                           z3="4.3253"
                           zFract="0.19465797"/>
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                           xFract="0.24690521"
                           y3="2.08054"
                           yFract="0.24650948"
                           z3="8.54257"
                           zFract="0.3844541"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20998"
                           xFract="0.4988128"
                           y3="1.98887"
                           yFract="0.2356481"
                           z3="6.41255"
                           zFract="0.28859361"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7528128"
                           y3="0.05675"
                           yFract="0.00672393"
                           z3="6.41439"
                           zFract="0.28867642"/>
                     <atom elementType="O"
                           id="a56"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.18574"
                           xFract="0.49594076"
                           y3="-0.05401"
                           yFract="-0.00639929"
                           z3="4.21599"
                           zFract="0.18973852"/>
                     <atom elementType="O"
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                           x3="4.25245"
                           xFract="0.50384479"
                           y3="-0.01231"
                           yFract="-0.00145853"
                           z3="8.69071"
                           zFract="0.39112106"/>
                     <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="6.36034"
                           xFract="0.75359479"
                           y3="2.01547"
                           yFract="0.23879976"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.94">
                  <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="2.13006"
                           xFract="0.25237678"
                           y3="6.33972"
                           yFract="0.75115166"
                           z3="9.92909"
                           zFract="0.44685374"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08925"
                           xFract="0.24754147"
                           y3="2.15191"
                           yFract="0.25496564"
                           z3="6.40302"
                           zFract="0.28816472"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30971"
                           xFract="0.74759597"
                           y3="2.12223"
                           yFract="0.25144905"
                           z3="6.39972"
                           zFract="0.2880162"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02334"
                           xFract="0.0027654"
                           y3="6.3283"
                           yFract="0.74979858"
                           z3="4.20249"
                           zFract="0.18913096"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.25997"
                           xFract="0.50473578"
                           y3="6.3372"
                           yFract="0.75085308"
                           z3="8.5602"
                           zFract="0.38524752"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18794"
                           xFract="0.49620142"
                           y3="2.13888"
                           yFract="0.2534218"
                           z3="8.46079"
                           zFract="0.38077363"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08699"
                           xFract="0.2472737"
                           y3="6.32199"
                           yFract="0.74905095"
                           z3="6.24499"
                           zFract="0.28105266"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.27357"
                           xFract="0.74331398"
                           y3="4.25427"
                           yFract="0.50406043"
                           z3="8.42407"
                           zFract="0.37912106"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01355"
                           xFract="-0.00160545"
                           y3="4.26679"
                           yFract="0.50554384"
                           z3="6.33441"
                           zFract="0.28507696"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10887"
                           xFract="0.24986611"
                           y3="4.20505"
                           yFract="0.49822867"
                           z3="4.20984"
                           zFract="0.18946175"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.03085"
                           xFract="-0.00365521"
                           y3="2.13397"
                           yFract="0.25284005"
                           z3="8.45483"
                           zFract="0.3805054"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.16444"
                           xFract="0.49341706"
                           y3="4.26655"
                           yFract="0.5055154"
                           z3="6.38041"
                           zFract="0.28714716"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.30584"
                           xFract="0.74713744"
                           y3="4.21573"
                           yFract="0.49949408"
                           z3="4.20133"
                           zFract="0.18907876"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06165"
                           xFract="0.24427133"
                           y3="4.1535"
                           yFract="0.49212085"
                           z3="8.59655"
                           zFract="0.38688344"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.30622"
                           xFract="0.74718246"
                           y3="6.32591"
                           yFract="0.7495154"
                           z3="6.3437"
                           zFract="0.28549505"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25096"
                           xFract="0.50366825"
                           y3="6.3106"
                           yFract="0.74770142"
                           z3="4.26569"
                           zFract="0.19197525"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14166"
                           xFract="-0.01678436"
                           y3="6.32101"
                           yFract="0.74893483"
                           z3="8.60756"
                           zFract="0.38737894"/>
                     <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="-0.02076"
                           xFract="-0.00245972"
                           y3="2.10656"
                           yFract="0.24959242"
                           z3="4.24784"
                           zFract="0.19117192"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1131"
                           xFract="0.2503673"
                           y3="0.03664"
                           yFract="0.00434123"
                           z3="4.27346"
                           zFract="0.19232493"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30721"
                           xFract="0.74729976"
                           y3="0.02504"
                           yFract="0.00296682"
                           z3="8.56779"
                           zFract="0.38558911"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02685"
                           xFract="-0.00318128"
                           y3="-0.0596"
                           yFract="-0.00706161"
                           z3="6.39985"
                           zFract="0.28802205"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08246"
                           xFract="0.24673697"
                           y3="0.06229"
                           yFract="0.00738033"
                           z3="8.55797"
                           zFract="0.38514716"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.23001"
                           xFract="0.50118602"
                           y3="2.10766"
                           yFract="0.24972275"
                           z3="4.28487"
                           zFract="0.19283843"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21605"
                           xFract="0.49953199"
                           y3="-0.03237"
                           yFract="-0.00383531"
                           z3="6.45726"
                           zFract="0.29060576"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31948"
                           xFract="0.74875355"
                           y3="-0.0168"
                           yFract="-0.00199052"
                           z3="4.25814"
                           zFract="0.19163546"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.02474"
                           xFract="-0.00293128"
                           y3="2.16638"
                           yFract="0.25668009"
                           z3="6.39618"
                           zFract="0.28785689"/>
                     <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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                           id="a45"
                           x3="2.05055"
                           xFract="0.24295616"
                           y3="-0.01562"
                           yFract="-0.00185071"
                           z3="6.45745"
                           zFract="0.29061431"/>
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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="0.04774"
                           xFract="0.0056564"
                           y3="-0.14807"
                           yFract="-0.01754384"
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                           zFract="0.18855446"/>
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                           xFract="-0.00704858"
                           y3="-0.0318"
                           yFract="-0.00376777"
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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"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.95">
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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="0.25273104"
                           y3="6.36418"
                           yFract="0.75404976"
                           z3="9.96958"
                           zFract="0.44867597"/>
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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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                           x3="2.08729"
                           xFract="0.24730924"
                           y3="2.15359"
                           yFract="0.25516469"
                           z3="6.40501"
                           zFract="0.28825428"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30755"
                           xFract="0.74734005"
                           y3="2.12176"
                           yFract="0.25139336"
                           z3="6.40126"
                           zFract="0.28808551"/>
                     <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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.02042"
                           xFract="0.00241943"
                           y3="6.32354"
                           yFract="0.7492346"
                           z3="4.20542"
                           zFract="0.18926283"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.25436"
                           xFract="0.50407109"
                           y3="6.33602"
                           yFract="0.75071327"
                           z3="8.57084"
                           zFract="0.38572637"/>
                     <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="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.18224"
                           xFract="0.49552607"
                           y3="2.1431"
                           yFract="0.2539218"
                           z3="8.4621"
                           zFract="0.38083258"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08523"
                           xFract="0.24706517"
                           y3="6.32365"
                           yFract="0.74924763"
                           z3="6.2367"
                           zFract="0.28067957"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26645"
                           xFract="0.74247038"
                           y3="4.25613"
                           yFract="0.50428081"
                           z3="8.43238"
                           zFract="0.37949505"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01837"
                           xFract="-0.00217654"
                           y3="4.27049"
                           yFract="0.50598223"
                           z3="6.33644"
                           zFract="0.28516832"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10753"
                           xFract="0.24970735"
                           y3="4.20606"
                           yFract="0.49834834"
                           z3="4.21037"
                           zFract="0.1894856"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.03203"
                           xFract="-0.00379502"
                           y3="2.13422"
                           yFract="0.25286967"
                           z3="8.45272"
                           zFract="0.38041044"/>
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                           id="a22"
                           x3="4.16099"
                           xFract="0.49300829"
                           y3="4.27103"
                           yFract="0.50604621"
                           z3="6.38631"
                           zFract="0.28741269"/>
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                           id="a23"
                           x3="6.30304"
                           xFract="0.74680569"
                           y3="4.21644"
                           yFract="0.4995782"
                           z3="4.2018"
                           zFract="0.18909991"/>
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                           id="a24"
                           x3="2.05884"
                           xFract="0.24393839"
                           y3="4.16397"
                           yFract="0.49336137"
                           z3="8.61176"
                           zFract="0.38756796"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.30225"
                           xFract="0.74671209"
                           y3="6.32564"
                           yFract="0.74948341"
                           z3="6.34685"
                           zFract="0.28563681"/>
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                           id="a26"
                           x3="4.25227"
                           xFract="0.50382346"
                           y3="6.31047"
                           yFract="0.74768602"
                           z3="4.26667"
                           zFract="0.19201935"/>
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                           id="a27"
                           x3="-0.1398"
                           xFract="-0.01656398"
                           y3="6.32237"
                           yFract="0.74909597"
                           z3="8.61386"
                           zFract="0.38766247"/>
                     <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="-0.02275"
                           xFract="-0.0026955"
                           y3="2.10745"
                           yFract="0.24969787"
                           z3="4.24614"
                           zFract="0.19109541"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11322"
                           xFract="0.25038152"
                           y3="0.04038"
                           yFract="0.00478436"
                           z3="4.2733"
                           zFract="0.19231773"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74704739"
                           y3="0.0237"
                           yFract="0.00280806"
                           z3="8.57002"
                           zFract="0.38568947"/>
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                           x3="-0.02656"
                           xFract="-0.00314692"
                           y3="-0.05953"
                           yFract="-0.00705332"
                           z3="6.40174"
                           zFract="0.28810711"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08241"
                           xFract="0.24673104"
                           y3="0.06106"
                           yFract="0.0072346"
                           z3="8.55841"
                           zFract="0.38516697"/>
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                           id="a37"
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                           xFract="0.50123578"
                           y3="2.10945"
                           yFract="0.24993483"
                           z3="4.28658"
                           zFract="0.19291539"/>
                     <atom elementType="Zn"
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                           x3="4.21429"
                           xFract="0.49932346"
                           y3="-0.0327"
                           yFract="-0.00387441"
                           z3="6.45781"
                           zFract="0.29063051"/>
                     <atom elementType="Zn"
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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="0.74853199"
                           y3="-0.01679"
                           yFract="-0.00198934"
                           z3="4.25849"
                           zFract="0.19165122"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00322156"
                           y3="2.1657"
                           yFract="0.25659953"
                           z3="6.39335"
                           zFract="0.28772952"/>
                     <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="0.24303791"
                           y3="-0.01591"
                           yFract="-0.00188507"
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                           zFract="0.29066967"/>
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                     <bond atomRefs2="a18 a52" order="S"/>
                     <bond atomRefs2="a18 a64" order="S"/>
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                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a68" 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 a42" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.97">
                  <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="2.13787"
                           xFract="0.25330213"
                           y3="6.39451"
                           yFract="0.75764336"
                           z3="10.02073"
                           zFract="0.45097795"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.08272"
                           xFract="0.24676777"
                           y3="2.15882"
                           yFract="0.25578436"
                           z3="6.40614"
                           zFract="0.28830513"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30402"
                           xFract="0.7469218"
                           y3="2.12231"
                           yFract="0.25145853"
                           z3="6.40529"
                           zFract="0.28826688"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01939"
                           xFract="0.00229739"
                           y3="6.33198"
                           yFract="0.7502346"
                           z3="4.20477"
                           zFract="0.18923357"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24652"
                           xFract="0.50314218"
                           y3="6.33331"
                           yFract="0.75039218"
                           z3="8.58634"
                           zFract="0.38642394"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17701"
                           xFract="0.4949064"
                           y3="2.15005"
                           yFract="0.25474526"
                           z3="8.46601"
                           zFract="0.38100855"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0826"
                           xFract="0.24675355"
                           y3="6.32444"
                           yFract="0.74934123"
                           z3="6.2302"
                           zFract="0.28038704"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25993"
                           xFract="0.74169787"
                           y3="4.25835"
                           yFract="0.50454384"
                           z3="8.44218"
                           zFract="0.37993609"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.02094"
                           xFract="-0.00248104"
                           y3="4.27163"
                           yFract="0.5061173"
                           z3="6.34123"
                           zFract="0.28538389"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1085"
                           xFract="0.24982227"
                           y3="4.20753"
                           yFract="0.49852251"
                           z3="4.20941"
                           zFract="0.18944239"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.03515"
                           xFract="-0.00416469"
                           y3="2.13569"
                           yFract="0.25304384"
                           z3="8.45296"
                           zFract="0.38042124"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1560"
                           xFract="0.49241706"
                           y3="4.27644"
                           yFract="0.5066872"
                           z3="6.39395"
                           zFract="0.28775653"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29932"
                           xFract="0.74636493"
                           y3="4.21791"
                           yFract="0.49975237"
                           z3="4.20572"
                           zFract="0.18927633"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05653"
                           xFract="0.24366469"
                           y3="4.17701"
                           yFract="0.4949064"
                           z3="8.63289"
                           zFract="0.3885189"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.29682"
                           xFract="0.74606872"
                           y3="6.32553"
                           yFract="0.74947038"
                           z3="6.35215"
                           zFract="0.28587534"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25305"
                           xFract="0.50391588"
                           y3="6.30794"
                           yFract="0.74738626"
                           z3="4.26701"
                           zFract="0.19203465"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.13862"
                           xFract="-0.01642417"
                           y3="6.32165"
                           yFract="0.74901066"
                           z3="8.6214"
                           zFract="0.3880018"/>
                     <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="-0.02605"
                           xFract="-0.00308649"
                           y3="2.11018"
                           yFract="0.25002133"
                           z3="4.24686"
                           zFract="0.19112781"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11293"
                           xFract="0.25034716"
                           y3="0.04184"
                           yFract="0.00495735"
                           z3="4.27257"
                           zFract="0.19228488"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.30168"
                           xFract="0.74664455"
                           y3="0.02306"
                           yFract="0.00273223"
                           z3="8.57051"
                           zFract="0.38571152"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.02818"
                           xFract="-0.00333886"
                           y3="-0.05815"
                           yFract="-0.00688981"
                           z3="6.40511"
                           zFract="0.28825878"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08167"
                           xFract="0.24664336"
                           y3="0.05961"
                           yFract="0.0070628"
                           z3="8.55941"
                           zFract="0.38521197"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22975"
                           xFract="0.50115521"
                           y3="2.11429"
                           yFract="0.25050829"
                           z3="4.2863"
                           zFract="0.19290279"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.21043"
                           xFract="0.49886611"
                           y3="-0.03552"
                           yFract="-0.00420853"
                           z3="6.46069"
                           zFract="0.29076013"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31612"
                           xFract="0.74835545"
                           y3="-0.01591"
                           yFract="-0.00188507"
                           z3="4.2589"
                           zFract="0.19166967"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.02975"
                           xFract="-0.00352488"
                           y3="2.16738"
                           yFract="0.25679858"
                           z3="6.39063"
                           zFract="0.28760711"/>
                     <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="2.05068"
                           xFract="0.24297156"
                           y3="-0.01323"
                           yFract="-0.00156754"
                           z3="6.45795"
                           zFract="0.29063681"/>
                     <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="0.0489"
                           xFract="0.00579384"
                           y3="-0.14735"
                           yFract="-0.01745853"
                           z3="4.19104"
                           zFract="0.18861566"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.05748"
                           xFract="-0.00681043"
                           y3="-0.02748"
                           yFract="-0.00325592"
                           z3="8.64608"
                           zFract="0.38911251"/>
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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="0.24457583"
                           y3="2.13786"
                           yFract="0.25330095"
                           z3="4.32953"
                           zFract="0.19484833"/>
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                           xFract="0.24550355"
                           y3="2.10428"
                           yFract="0.24932227"
                           z3="8.52508"
                           zFract="0.38366697"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49833057"
                           y3="2.00696"
                           yFract="0.23779147"
                           z3="6.41031"
                           zFract="0.2884928"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7512891"
                           y3="0.04644"
                           yFract="0.00550237"
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                           zFract="0.28911881"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.4946872"
                           y3="-0.05743"
                           yFract="-0.0068045"
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                           xFract="0.50084005"
                           y3="-0.00081"
                           yFract="-0.00009597"
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                           zFract="0.39125968"/>
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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="6.35979"
                           xFract="0.75352962"
                           y3="2.01231"
                           yFract="0.23842536"
                           z3="4.31664"
                           zFract="0.19426823"/>
                     <atom elementType="O"
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                           x3="6.2948"
                           xFract="0.74582938"
                           y3="2.18373"
                           yFract="0.25873578"
                           z3="8.53641"
                           zFract="0.38417687"/>
                     <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="0.08809"
                           xFract="0.0104372"
                           y3="6.30068"
                           yFract="0.74652607"
                           z3="6.27307"
                           zFract="0.28231638"/>
                     <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="2.12093"
                           xFract="0.25129502"
                           y3="4.24158"
                           yFract="0.50255687"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.98">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.17764"
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                           yFract="0.74896445"
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                           yFract="0.25013626"
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                           z3="0.0000"
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                           xFract="0.25031043"
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
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                     <bond atomRefs2="a40 a54" 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.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.13932"
                           xFract="0.25347393"
                           y3="6.4003"
                           yFract="0.75832938"
                           z3="10.02932"
                           zFract="0.45136454"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.0812"
                           xFract="0.24658768"
                           y3="2.16099"
                           yFract="0.25604147"
                           z3="6.40577"
                           zFract="0.28828848"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.30241"
                           xFract="0.74673104"
                           y3="2.12369"
                           yFract="0.25162204"
                           z3="6.40673"
                           zFract="0.28833168"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01858"
                           xFract="0.00220142"
                           y3="6.33026"
                           yFract="0.75003081"
                           z3="4.20337"
                           zFract="0.18917057"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24413"
                           xFract="0.502859"
                           y3="6.33201"
                           yFract="0.75023815"
                           z3="8.59251"
                           zFract="0.38670162"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17672"
                           xFract="0.49487204"
                           y3="2.15243"
                           yFract="0.25502725"
                           z3="8.4684"
                           zFract="0.38111611"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.08081"
                           xFract="0.24654147"
                           y3="6.32353"
                           yFract="0.74923341"
                           z3="6.23138"
                           zFract="0.28044014"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26035"
                           xFract="0.74174763"
                           y3="4.25883"
                           yFract="0.50460071"
                           z3="8.44383"
                           zFract="0.38001035"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01967"
                           xFract="-0.00233057"
                           y3="4.27007"
                           yFract="0.50593246"
                           z3="6.34304"
                           zFract="0.28546535"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.10959"
                           xFract="0.24995142"
                           y3="4.20712"
                           yFract="0.49847393"
                           z3="4.2087"
                           zFract="0.18941044"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.03656"
                           xFract="-0.00433175"
                           y3="2.13725"
                           yFract="0.25322867"
                           z3="8.45488"
                           zFract="0.38050765"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.15385"
                           xFract="0.49216232"
                           y3="4.27671"
                           yFract="0.50671919"
                           z3="6.39581"
                           zFract="0.28784023"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29894"
                           xFract="0.74631991"
                           y3="4.21889"
                           yFract="0.49986848"
                           z3="4.20797"
                           zFract="0.18937759"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0575"
                           xFract="0.24377962"
                           y3="4.17801"
                           yFract="0.49502488"
                           z3="8.63923"
                           zFract="0.38880423"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.2965"
                           xFract="0.74603081"
                           y3="6.32596"
                           yFract="0.74952133"
                           z3="6.35371"
                           zFract="0.28594554"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25306"
                           xFract="0.50391706"
                           y3="6.30637"
                           yFract="0.74720024"
                           z3="4.26548"
                           zFract="0.1919658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.13955"
                           xFract="-0.01653436"
                           y3="6.32098"
                           yFract="0.74893128"
                           z3="8.62332"
                           zFract="0.38808821"/>
                     <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="-0.02604"
                           xFract="-0.00308531"
                           y3="2.11194"
                           yFract="0.25022986"
                           z3="4.24861"
                           zFract="0.19120657"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11237"
                           xFract="0.25028081"
                           y3="0.04103"
                           yFract="0.00486137"
                           z3="4.27181"
                           zFract="0.19225068"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29891"
                           xFract="0.74631635"
                           y3="0.02354"
                           yFract="0.0027891"
                           z3="8.56953"
                           zFract="0.38566742"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.03075"
                           xFract="-0.00364336"
                           y3="-0.05756"
                           yFract="-0.00681991"
                           z3="6.40678"
                           zFract="0.28833393"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0806"
                           xFract="0.24651659"
                           y3="0.06032"
                           yFract="0.00714692"
                           z3="8.56045"
                           zFract="0.38525878"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22892"
                           xFract="0.50105687"
                           y3="2.11625"
                           yFract="0.25074052"
                           z3="4.28506"
                           zFract="0.19284698"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20815"
                           xFract="0.49859597"
                           y3="-0.03596"
                           yFract="-0.00426066"
                           z3="6.46289"
                           zFract="0.29085914"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31539"
                           xFract="0.74826896"
                           y3="-0.01495"
                           yFract="-0.00177133"
                           z3="4.2592"
                           zFract="0.19168317"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03118"
                           xFract="-0.00369431"
                           y3="2.16882"
                           yFract="0.25696919"
                           z3="6.39211"
                           zFract="0.28767372"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.05093"
                           xFract="0.24300118"
                           y3="-0.01271"
                           yFract="-0.00150592"
                           z3="6.4574"
                           zFract="0.29061206"/>
                     <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="0.04972"
                           xFract="0.005891"
                           y3="-0.14742"
                           yFract="-0.01746682"
                           z3="4.1932"
                           zFract="0.18871287"/>
                     <atom elementType="O"
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                           x3="-0.05728"
                           xFract="-0.00678673"
                           y3="-0.0265"
                           yFract="-0.00313981"
                           z3="8.64517"
                           zFract="0.38907156"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.244641"
                           y3="2.13886"
                           yFract="0.25341943"
                           z3="4.33012"
                           zFract="0.19487489"/>
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                           x3="2.06948"
                           xFract="0.24519905"
                           y3="2.10427"
                           yFract="0.24932109"
                           z3="8.52377"
                           zFract="0.38360801"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a28 a42" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.102">
                  <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="2.14115"
                           xFract="0.25369076"
                           y3="6.40821"
                           yFract="0.75926659"
                           z3="10.04988"
                           zFract="0.45228983"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.07882"
                           xFract="0.24630569"
                           y3="2.16414"
                           yFract="0.25641469"
                           z3="6.40532"
                           zFract="0.28826823"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.29966"
                           xFract="0.74640521"
                           y3="2.12617"
                           yFract="0.25191588"
                           z3="6.40895"
                           zFract="0.28843159"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01748"
                           xFract="0.00207109"
                           y3="6.32673"
                           yFract="0.74961256"
                           z3="4.20144"
                           zFract="0.18908371"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24038"
                           xFract="0.50241469"
                           y3="6.3297"
                           yFract="0.74996445"
                           z3="8.60269"
                           zFract="0.38715977"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17648"
                           xFract="0.4948436"
                           y3="2.15636"
                           yFract="0.25549289"
                           z3="8.47264"
                           zFract="0.38130693"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07792"
                           xFract="0.24619905"
                           y3="6.32198"
                           yFract="0.74904976"
                           z3="6.23406"
                           zFract="0.28056076"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.2614"
                           xFract="0.74187204"
                           y3="4.25969"
                           yFract="0.50470261"
                           z3="8.44617"
                           zFract="0.38011566"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01719"
                           xFract="-0.00203673"
                           y3="4.26755"
                           yFract="0.50563389"
                           z3="6.34599"
                           zFract="0.28559811"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11158"
                           xFract="0.2501872"
                           y3="4.2064"
                           yFract="0.49838863"
                           z3="4.20751"
                           zFract="0.18935689"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.03886"
                           xFract="-0.00460427"
                           y3="2.13994"
                           yFract="0.25354739"
                           z3="8.45846"
                           zFract="0.38066877"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.15036"
                           xFract="0.49174882"
                           y3="4.27693"
                           yFract="0.50674526"
                           z3="6.39878"
                           zFract="0.2879739"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29854"
                           xFract="0.74627251"
                           y3="4.22049"
                           yFract="0.50005806"
                           z3="4.2117"
                           zFract="0.18954545"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.05967"
                           xFract="0.24403673"
                           y3="4.17865"
                           yFract="0.49510071"
                           z3="8.64939"
                           zFract="0.38926148"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.29639"
                           xFract="0.74601777"
                           y3="6.32683"
                           yFract="0.74962441"
                           z3="6.35614"
                           zFract="0.28605491"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25296"
                           xFract="0.50390521"
                           y3="6.3038"
                           yFract="0.74689573"
                           z3="4.26263"
                           zFract="0.19183753"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14138"
                           xFract="-0.01675118"
                           y3="6.32011"
                           yFract="0.7488282"
                           z3="8.62636"
                           zFract="0.38822502"/>
                     <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="-0.02585"
                           xFract="-0.0030628"
                           y3="2.11484"
                           yFract="0.25057346"
                           z3="4.25171"
                           zFract="0.19134608"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11143"
                           xFract="0.25016943"
                           y3="0.03935"
                           yFract="0.00466232"
                           z3="4.27066"
                           zFract="0.19219892"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29411"
                           xFract="0.74574763"
                           y3="0.02451"
                           yFract="0.00290403"
                           z3="8.56773"
                           zFract="0.38558641"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.03513"
                           xFract="-0.00416232"
                           y3="-0.0566"
                           yFract="-0.00670616"
                           z3="6.40962"
                           zFract="0.28846175"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07857"
                           xFract="0.24627607"
                           y3="0.06167"
                           yFract="0.00730687"
                           z3="8.56238"
                           zFract="0.38534563"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2275"
                           xFract="0.50088863"
                           y3="2.11932"
                           yFract="0.25110427"
                           z3="4.28293"
                           zFract="0.19275113"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20408"
                           xFract="0.49811374"
                           y3="-0.03639"
                           yFract="-0.00431161"
                           z3="6.46669"
                           zFract="0.29103015"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3142"
                           xFract="0.74812796"
                           y3="-0.01345"
                           yFract="-0.0015936"
                           z3="4.25972"
                           zFract="0.19170657"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03371"
                           xFract="-0.00399408"
                           y3="2.17145"
                           yFract="0.25728081"
                           z3="6.39513"
                           zFract="0.28780963"/>
                     <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="2.05162"
                           xFract="0.24308294"
                           y3="-0.01188"
                           yFract="-0.00140758"
                           z3="6.45651"
                           zFract="0.29057201"/>
                     <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="0.05098"
                           xFract="0.00604028"
                           y3="-0.14741"
                           yFract="-0.01746564"
                           z3="4.19683"
                           zFract="0.18887624"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.05718"
                           xFract="-0.00677488"
                           y3="-0.02502"
                           yFract="-0.00296445"
                           z3="8.64331"
                           zFract="0.38898785"/>
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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="0.24475592"
                           y3="2.14053"
                           yFract="0.2536173"
                           z3="4.33096"
                           zFract="0.19491269"/>
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                           xFract="0.24469076"
                           y3="2.1038"
                           yFract="0.2492654"
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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="0.49781991"
                           y3="2.01994"
                           yFract="0.23932938"
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                           zFract="0.28866292"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.0000"
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                           xFract="0.2500"
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                           xFract="0.25152488"
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                           yFract="0.5030391"
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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.103">
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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="0.25371801"
                           y3="6.40919"
                           yFract="0.7593827"
                           z3="10.05243"
                           zFract="0.45240459"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07852"
                           xFract="0.24627014"
                           y3="2.16453"
                           yFract="0.2564609"
                           z3="6.40526"
                           zFract="0.28826553"/>
                     <atom elementType="Ni"
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                           x3="6.29932"
                           xFract="0.74636493"
                           y3="2.12648"
                           yFract="0.25195261"
                           z3="6.40922"
                           zFract="0.28844374"/>
                     <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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01734"
                           xFract="0.0020545"
                           y3="6.3263"
                           yFract="0.74956161"
                           z3="4.20121"
                           zFract="0.18907336"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23992"
                           xFract="0.50236019"
                           y3="6.32941"
                           yFract="0.74993009"
                           z3="8.60396"
                           zFract="0.38721692"/>
                     <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="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17645"
                           xFract="0.49484005"
                           y3="2.15684"
                           yFract="0.25554976"
                           z3="8.47317"
                           zFract="0.38133078"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07757"
                           xFract="0.24615758"
                           y3="6.32178"
                           yFract="0.74902607"
                           z3="6.23439"
                           zFract="0.28057561"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26153"
                           xFract="0.74188744"
                           y3="4.2598"
                           yFract="0.50471564"
                           z3="8.44647"
                           zFract="0.38012916"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01688"
                           xFract="-0.0020"
                           y3="4.26724"
                           yFract="0.50559716"
                           z3="6.34635"
                           zFract="0.28561431"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11182"
                           xFract="0.25021564"
                           y3="4.20631"
                           yFract="0.49837796"
                           z3="4.20737"
                           zFract="0.18935059"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.03915"
                           xFract="-0.00463863"
                           y3="2.14027"
                           yFract="0.25358649"
                           z3="8.45891"
                           zFract="0.38068902"/>
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                           id="a22"
                           x3="4.14993"
                           xFract="0.49169787"
                           y3="4.27695"
                           yFract="0.50674763"
                           z3="6.39915"
                           zFract="0.28799055"/>
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                           id="a23"
                           x3="6.29849"
                           xFract="0.74626659"
                           y3="4.22069"
                           yFract="0.50008175"
                           z3="4.21216"
                           zFract="0.18956616"/>
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                           id="a24"
                           x3="2.05994"
                           xFract="0.24406872"
                           y3="4.17873"
                           yFract="0.49511019"
                           z3="8.65065"
                           zFract="0.38931818"/>
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                           x3="6.29638"
                           xFract="0.74601659"
                           y3="6.32694"
                           yFract="0.74963744"
                           z3="6.35645"
                           zFract="0.28606886"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25294"
                           xFract="0.50390284"
                           y3="6.30348"
                           yFract="0.74685782"
                           z3="4.26228"
                           zFract="0.19182178"/>
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                           id="a27"
                           x3="-0.14161"
                           xFract="-0.01677844"
                           y3="6.3200"
                           yFract="0.74881517"
                           z3="8.62674"
                           zFract="0.38824212"/>
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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="-0.02583"
                           xFract="-0.00306043"
                           y3="2.1152"
                           yFract="0.25061611"
                           z3="4.25209"
                           zFract="0.19136319"/>
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                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11131"
                           xFract="0.25015521"
                           y3="0.03914"
                           yFract="0.00463744"
                           z3="4.27052"
                           zFract="0.19219262"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74567773"
                           y3="0.02463"
                           yFract="0.00291825"
                           z3="8.56751"
                           zFract="0.38557651"/>
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                           xFract="-0.00422749"
                           y3="-0.05648"
                           yFract="-0.00669194"
                           z3="6.40997"
                           zFract="0.2884775"/>
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                           xFract="0.24624645"
                           y3="0.06183"
                           yFract="0.00732583"
                           z3="8.56262"
                           zFract="0.38535644"/>
                     <atom elementType="Zn"
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                           xFract="0.5008673"
                           y3="2.1197"
                           yFract="0.25114929"
                           z3="4.28266"
                           zFract="0.19273897"/>
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                           xFract="0.49805332"
                           y3="-0.03644"
                           yFract="-0.00431754"
                           z3="6.46716"
                           zFract="0.29105131"/>
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                     <bond atomRefs2="a34 a61" order="S"/>
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
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                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a41 a69" order="S"/>
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                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.105">
                  <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="2.14083"
                           xFract="0.25365284"
                           y3="6.40924"
                           yFract="0.75938863"
                           z3="10.05785"
                           zFract="0.45264851"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.07812"
                           xFract="0.24622275"
                           y3="2.16322"
                           yFract="0.25630569"
                           z3="6.40627"
                           zFract="0.28831098"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.29852"
                           xFract="0.74627014"
                           y3="2.12691"
                           yFract="0.25200355"
                           z3="6.40905"
                           zFract="0.28843609"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01809"
                           xFract="0.00214336"
                           y3="6.32794"
                           yFract="0.74975592"
                           z3="4.20418"
                           zFract="0.18920702"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23993"
                           xFract="0.50236137"
                           y3="6.32822"
                           yFract="0.7497891"
                           z3="8.60513"
                           zFract="0.38726958"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17608"
                           xFract="0.49479621"
                           y3="2.15779"
                           yFract="0.25566232"
                           z3="8.47514"
                           zFract="0.38141944"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07797"
                           xFract="0.24620498"
                           y3="6.32262"
                           yFract="0.74912559"
                           z3="6.23516"
                           zFract="0.28061026"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.26063"
                           xFract="0.74178081"
                           y3="4.26074"
                           yFract="0.50482701"
                           z3="8.44736"
                           zFract="0.38016922"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01645"
                           xFract="-0.00194905"
                           y3="4.2693"
                           yFract="0.50584123"
                           z3="6.34661"
                           zFract="0.28562601"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11254"
                           xFract="0.25030095"
                           y3="4.20692"
                           yFract="0.49845024"
                           z3="4.20737"
                           zFract="0.18935059"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.03923"
                           xFract="-0.0046481"
                           y3="2.14015"
                           yFract="0.25357227"
                           z3="8.45993"
                           zFract="0.38073492"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14971"
                           xFract="0.4916718"
                           y3="4.27796"
                           yFract="0.5068673"
                           z3="6.40028"
                           zFract="0.2880414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29849"
                           xFract="0.74626659"
                           y3="4.22051"
                           yFract="0.50006043"
                           z3="4.21223"
                           zFract="0.18956931"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06178"
                           xFract="0.24428673"
                           y3="4.17738"
                           yFract="0.49495024"
                           z3="8.65287"
                           zFract="0.38941809"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.29679"
                           xFract="0.74606517"
                           y3="6.32762"
                           yFract="0.74971801"
                           z3="6.35667"
                           zFract="0.28607876"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25263"
                           xFract="0.50386611"
                           y3="6.3037"
                           yFract="0.74688389"
                           z3="4.26191"
                           zFract="0.19180513"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14198"
                           xFract="-0.01682227"
                           y3="6.32166"
                           yFract="0.74901185"
                           z3="8.62764"
                           zFract="0.38828263"/>
                     <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="-0.02624"
                           xFract="-0.003109"
                           y3="2.11493"
                           yFract="0.25058412"
                           z3="4.25255"
                           zFract="0.19138389"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11147"
                           xFract="0.25017417"
                           y3="0.03838"
                           yFract="0.00454739"
                           z3="4.27139"
                           zFract="0.19223177"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29288"
                           xFract="0.7456019"
                           y3="0.02507"
                           yFract="0.00297038"
                           z3="8.56739"
                           zFract="0.38557111"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.03524"
                           xFract="-0.00417536"
                           y3="-0.05637"
                           yFract="-0.00667891"
                           z3="6.41048"
                           zFract="0.28850045"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07717"
                           xFract="0.24611019"
                           y3="0.06214"
                           yFract="0.00736256"
                           z3="8.56349"
                           zFract="0.38539559"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22736"
                           xFract="0.50087204"
                           y3="2.11938"
                           yFract="0.25111137"
                           z3="4.28288"
                           zFract="0.19274887"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20193"
                           xFract="0.497859"
                           y3="-0.03579"
                           yFract="-0.00424052"
                           z3="6.46775"
                           zFract="0.29107786"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31413"
                           xFract="0.74811967"
                           y3="-0.01401"
                           yFract="-0.00165995"
                           z3="4.25978"
                           zFract="0.19170927"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03473"
                           xFract="-0.00411493"
                           y3="2.17222"
                           yFract="0.25737204"
                           z3="6.39683"
                           zFract="0.28788614"/>
                     <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="2.05281"
                           xFract="0.24322393"
                           y3="-0.01132"
                           yFract="-0.00134123"
                           z3="6.45654"
                           zFract="0.29057336"/>
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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="0.00599645"
                           y3="-0.14791"
                           yFract="-0.01752488"
                           z3="4.19673"
                           zFract="0.18887174"/>
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                           xFract="-0.0069609"
                           y3="-0.02518"
                           yFract="-0.00298341"
                           z3="8.64182"
                           zFract="0.38892079"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2448045"
                           y3="2.14062"
                           yFract="0.25362796"
                           z3="4.33078"
                           zFract="0.19490459"/>
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                           xFract="0.24454739"
                           y3="2.10486"
                           yFract="0.249391"
                           z3="8.52213"
                           zFract="0.3835342"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49769668"
                           y3="2.02415"
                           yFract="0.2398282"
                           z3="6.41518"
                           zFract="0.28871197"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75008294"
                           y3="0.04979"
                           yFract="0.00589929"
                           z3="6.42209"
                           zFract="0.28902295"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49472038"
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                           yFract="-0.00729265"
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                           zFract="0.1905324"/>
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                           xFract="0.49990521"
                           y3="0.00442"
                           yFract="0.0005237"
                           z3="8.69676"
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                     <atom elementType="O"
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                           x3="6.3300"
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.14028"
                           xFract="0.25358768"
                           y3="6.40893"
                           yFract="0.7593519"
                           z3="10.05705"
                           zFract="0.45261251"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.07776"
                           xFract="0.24618009"
                           y3="2.16204"
                           yFract="0.25616588"
                           z3="6.40714"
                           zFract="0.28835014"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.29795"
                           xFract="0.74620261"
                           y3="2.12725"
                           yFract="0.25204384"
                           z3="6.40891"
                           zFract="0.28842979"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01862"
                           xFract="0.00220616"
                           y3="6.32902"
                           yFract="0.74988389"
                           z3="4.20663"
                           zFract="0.18931728"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2401"
                           xFract="0.50238152"
                           y3="6.32725"
                           yFract="0.74967417"
                           z3="8.6058"
                           zFract="0.38729973"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17582"
                           xFract="0.4947654"
                           y3="2.15849"
                           yFract="0.25574526"
                           z3="8.47684"
                           zFract="0.38149595"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07837"
                           xFract="0.24625237"
                           y3="6.32329"
                           yFract="0.74920498"
                           z3="6.23575"
                           zFract="0.28063681"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25977"
                           xFract="0.74167891"
                           y3="4.26152"
                           yFract="0.50491943"
                           z3="8.44813"
                           zFract="0.38020387"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01623"
                           xFract="-0.00192299"
                           y3="4.27107"
                           yFract="0.50605095"
                           z3="6.34678"
                           zFract="0.28563366"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11314"
                           xFract="0.25037204"
                           y3="4.20741"
                           yFract="0.49850829"
                           z3="4.20753"
                           zFract="0.18935779"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.03928"
                           xFract="-0.00465403"
                           y3="2.14004"
                           yFract="0.25355924"
                           z3="8.46063"
                           zFract="0.38076643"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14968"
                           xFract="0.49166825"
                           y3="4.27891"
                           yFract="0.50697986"
                           z3="6.4012"
                           zFract="0.28808281"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29849"
                           xFract="0.74626659"
                           y3="4.22029"
                           yFract="0.50003436"
                           z3="4.21202"
                           zFract="0.18955986"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06344"
                           xFract="0.24448341"
                           y3="4.17614"
                           yFract="0.49480332"
                           z3="8.65446"
                           zFract="0.38948965"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.29709"
                           xFract="0.74610071"
                           y3="6.32825"
                           yFract="0.74979265"
                           z3="6.35676"
                           zFract="0.28608281"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25239"
                           xFract="0.50383768"
                           y3="6.30392"
                           yFract="0.74690995"
                           z3="4.2617"
                           zFract="0.19179568"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14225"
                           xFract="-0.01685427"
                           y3="6.32314"
                           yFract="0.7491872"
                           z3="8.62839"
                           zFract="0.38831638"/>
                     <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="-0.02661"
                           xFract="-0.00315284"
                           y3="2.11455"
                           yFract="0.2505391"
                           z3="4.25283"
                           zFract="0.19139649"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11165"
                           xFract="0.2501955"
                           y3="0.03788"
                           yFract="0.00448815"
                           z3="4.27211"
                           zFract="0.19226418"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29244"
                           xFract="0.74554976"
                           y3="0.02549"
                           yFract="0.00302014"
                           z3="8.56738"
                           zFract="0.38557066"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.03481"
                           xFract="-0.00412441"
                           y3="-0.05621"
                           yFract="-0.00665995"
                           z3="6.4108"
                           zFract="0.28851485"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07631"
                           xFract="0.24600829"
                           y3="0.06245"
                           yFract="0.00739929"
                           z3="8.56437"
                           zFract="0.38543519"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22743"
                           xFract="0.50088033"
                           y3="2.11895"
                           yFract="0.25106043"
                           z3="4.28322"
                           zFract="0.19276418"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.20075"
                           xFract="0.49771919"
                           y3="-0.03522"
                           yFract="-0.00417299"
                           z3="6.46818"
                           zFract="0.29109721"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31422"
                           xFract="0.74813033"
                           y3="-0.01464"
                           yFract="-0.0017346"
                           z3="4.25977"
                           zFract="0.19170882"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03521"
                           xFract="-0.0041718"
                           y3="2.17234"
                           yFract="0.25738626"
                           z3="6.39791"
                           zFract="0.28793474"/>
                     <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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                           x3="2.05385"
                           xFract="0.24334716"
                           y3="-0.01114"
                           yFract="-0.00131991"
                           z3="6.45682"
                           zFract="0.29058596"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="0.00593246"
                           y3="-0.14817"
                           yFract="-0.01755569"
                           z3="4.19619"
                           zFract="0.18884743"/>
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                           xFract="-0.007141"
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                           yFract="-0.0030237"
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                           zFract="0.38886904"/>
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                           xFract="0.2500"
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                           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.108">
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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="0.25349052"
                           y3="6.40845"
                           yFract="0.75929502"
                           z3="10.05586"
                           zFract="0.45255896"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07722"
                           xFract="0.24611611"
                           y3="2.16027"
                           yFract="0.25595616"
                           z3="6.40846"
                           zFract="0.28840954"/>
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                           x3="6.29708"
                           xFract="0.74609953"
                           y3="2.12777"
                           yFract="0.25210545"
                           z3="6.4087"
                           zFract="0.28842034"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.01942"
                           xFract="0.00230095"
                           y3="6.33063"
                           yFract="0.75007464"
                           z3="4.21031"
                           zFract="0.1894829"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24037"
                           xFract="0.50241351"
                           y3="6.3258"
                           yFract="0.74950237"
                           z3="8.60681"
                           zFract="0.38734518"/>
                     <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="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="Mg"
                           id="a12"
                           x3="4.17544"
                           xFract="0.49472038"
                           y3="2.15955"
                           yFract="0.25587085"
                           z3="8.4794"
                           zFract="0.38161116"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07896"
                           xFract="0.24632227"
                           y3="6.32429"
                           yFract="0.74932346"
                           z3="6.23665"
                           zFract="0.28067732"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25847"
                           xFract="0.74152488"
                           y3="4.26269"
                           yFract="0.50505806"
                           z3="8.44928"
                           zFract="0.38025563"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01591"
                           xFract="-0.00188507"
                           y3="4.27371"
                           yFract="0.50636374"
                           z3="6.34703"
                           zFract="0.28564491"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11405"
                           xFract="0.25047986"
                           y3="4.20814"
                           yFract="0.49859479"
                           z3="4.20776"
                           zFract="0.18936814"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.03936"
                           xFract="-0.00466351"
                           y3="2.13989"
                           yFract="0.25354147"
                           z3="8.46167"
                           zFract="0.38081323"/>
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                           id="a22"
                           x3="4.14963"
                           xFract="0.49166232"
                           y3="4.28035"
                           yFract="0.50715047"
                           z3="6.40257"
                           zFract="0.28814446"/>
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                           id="a23"
                           x3="6.29849"
                           xFract="0.74626659"
                           y3="4.21997"
                           yFract="0.49999645"
                           z3="4.21171"
                           zFract="0.1895459"/>
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                           id="a24"
                           x3="2.06592"
                           xFract="0.24477725"
                           y3="4.17427"
                           yFract="0.49458175"
                           z3="8.65683"
                           zFract="0.38959631"/>
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                           id="a25"
                           x3="6.29753"
                           xFract="0.74615284"
                           y3="6.3292"
                           yFract="0.74990521"
                           z3="6.35688"
                           zFract="0.28608821"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25204"
                           xFract="0.50379621"
                           y3="6.30424"
                           yFract="0.74694787"
                           z3="4.2614"
                           zFract="0.19178218"/>
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                           id="a27"
                           x3="-0.14267"
                           xFract="-0.01690403"
                           y3="6.32535"
                           yFract="0.74944905"
                           z3="8.62952"
                           zFract="0.38836724"/>
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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="-0.02717"
                           xFract="-0.00321919"
                           y3="2.11398"
                           yFract="0.25047156"
                           z3="4.25325"
                           zFract="0.19141539"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="2.11193"
                           xFract="0.25022867"
                           y3="0.03713"
                           yFract="0.00439929"
                           z3="4.2732"
                           zFract="0.19231323"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74547275"
                           y3="0.02612"
                           yFract="0.00309479"
                           z3="8.56736"
                           zFract="0.38556976"/>
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                           xFract="-0.00404858"
                           y3="-0.05597"
                           yFract="-0.00663152"
                           z3="6.41129"
                           zFract="0.2885369"/>
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                           xFract="0.24585545"
                           y3="0.0629"
                           yFract="0.00745261"
                           z3="8.56569"
                           zFract="0.3854946"/>
                     <atom elementType="Zn"
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                           xFract="0.50089218"
                           y3="2.11831"
                           yFract="0.2509846"
                           z3="4.28374"
                           zFract="0.19278758"/>
                     <atom elementType="Zn"
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                           x3="4.19897"
                           xFract="0.49750829"
                           y3="-0.03436"
                           yFract="-0.00407109"
                           z3="6.46882"
                           zFract="0.29112601"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74814692"
                           y3="-0.01559"
                           yFract="-0.00184716"
                           z3="4.25974"
                           zFract="0.19170747"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00425711"
                           y3="2.17251"
                           yFract="0.2574064"
                           z3="6.39952"
                           zFract="0.2880072"/>
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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="0.24353081"
                           y3="-0.01086"
                           yFract="-0.00128673"
                           z3="6.45725"
                           zFract="0.29060531"/>
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                     <bond atomRefs2="a18 a64" order="S"/>
                     <bond atomRefs2="a19 a66" order="S"/>
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                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a51" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a68" 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 a42" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.110">
                  <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="2.13929"
                           xFract="0.25347038"
                           y3="6.40821"
                           yFract="0.75926659"
                           z3="10.05682"
                           zFract="0.45260216"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.07713"
                           xFract="0.24610545"
                           y3="2.1604"
                           yFract="0.25597156"
                           z3="6.40841"
                           zFract="0.28840729"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.29711"
                           xFract="0.74610308"
                           y3="2.12785"
                           yFract="0.25211493"
                           z3="6.4088"
                           zFract="0.28842484"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01923"
                           xFract="0.00227844"
                           y3="6.33009"
                           yFract="0.75001066"
                           z3="4.20993"
                           zFract="0.1894658"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24032"
                           xFract="0.50240758"
                           y3="6.32573"
                           yFract="0.74949408"
                           z3="8.60698"
                           zFract="0.38735284"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17552"
                           xFract="0.49472986"
                           y3="2.15959"
                           yFract="0.25587559"
                           z3="8.47956"
                           zFract="0.38161836"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07883"
                           xFract="0.24630687"
                           y3="6.32411"
                           yFract="0.74930213"
                           z3="6.23668"
                           zFract="0.28067867"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25847"
                           xFract="0.74152488"
                           y3="4.26265"
                           yFract="0.50505332"
                           z3="8.44937"
                           zFract="0.38025968"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01598"
                           xFract="-0.00189336"
                           y3="4.27343"
                           yFract="0.50633057"
                           z3="6.34714"
                           zFract="0.28564986"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11407"
                           xFract="0.25048223"
                           y3="4.20803"
                           yFract="0.49858175"
                           z3="4.20786"
                           zFract="0.18937264"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.03947"
                           xFract="-0.00467654"
                           y3="2.14004"
                           yFract="0.25355924"
                           z3="8.46162"
                           zFract="0.38081098"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14964"
                           xFract="0.49166351"
                           y3="4.28039"
                           yFract="0.50715521"
                           z3="6.40263"
                           zFract="0.28814716"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29847"
                           xFract="0.74626422"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="4.21161"
                           zFract="0.1895414"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.06606"
                           xFract="0.24479384"
                           y3="4.17429"
                           yFract="0.49458412"
                           z3="8.65692"
                           zFract="0.38960036"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.29745"
                           xFract="0.74614336"
                           y3="6.32927"
                           yFract="0.74991351"
                           z3="6.35686"
                           zFract="0.28608731"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2521"
                           xFract="0.50380332"
                           y3="6.30414"
                           yFract="0.74693602"
                           z3="4.26138"
                           zFract="0.19178128"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14269"
                           xFract="-0.0169064"
                           y3="6.32526"
                           yFract="0.74943839"
                           z3="8.62962"
                           zFract="0.38837174"/>
                     <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="-0.02716"
                           xFract="-0.00321801"
                           y3="2.11397"
                           yFract="0.25047038"
                           z3="4.25327"
                           zFract="0.19141629"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11189"
                           xFract="0.25022393"
                           y3="0.03722"
                           yFract="0.00440995"
                           z3="4.27307"
                           zFract="0.19230738"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.29169"
                           xFract="0.7454609"
                           y3="0.02619"
                           yFract="0.00310308"
                           z3="8.5674"
                           zFract="0.38557156"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.03436"
                           xFract="-0.00407109"
                           y3="-0.05587"
                           yFract="-0.00661967"
                           z3="6.41127"
                           zFract="0.288536"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07508"
                           xFract="0.24586256"
                           y3="0.0629"
                           yFract="0.00745261"
                           z3="8.56596"
                           zFract="0.38550675"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2275"
                           xFract="0.50088863"
                           y3="2.11833"
                           yFract="0.25098697"
                           z3="4.28379"
                           zFract="0.19278983"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19909"
                           xFract="0.49752251"
                           y3="-0.03441"
                           yFract="-0.00407701"
                           z3="6.4689"
                           zFract="0.29112961"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31433"
                           xFract="0.74814336"
                           y3="-0.01544"
                           yFract="-0.00182938"
                           z3="4.25976"
                           zFract="0.19170837"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03588"
                           xFract="-0.00425118"
                           y3="2.17232"
                           yFract="0.25738389"
                           z3="6.39952"
                           zFract="0.2880072"/>
                     <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="2.05544"
                           xFract="0.24353555"
                           y3="-0.01112"
                           yFract="-0.00131754"
                           z3="6.45738"
                           zFract="0.29061116"/>
                     <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="0.04931"
                           xFract="0.00584242"
                           y3="-0.14834"
                           yFract="-0.01757583"
                           z3="4.1956"
                           zFract="0.18882088"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00740758"
                           y3="-0.02598"
                           yFract="-0.0030782"
                           z3="8.63884"
                           zFract="0.38878668"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24487796"
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                           yFract="0.25350829"
                           z3="4.33008"
                           zFract="0.19487309"/>
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                           xFract="0.24444905"
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                           yFract="0.24959834"
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                           zFract="0.38361926"/>
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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="0.49751422"
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                           yFract="0.24072749"
                           z3="6.41703"
                           zFract="0.28879523"/>
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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="0.74941114"
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                           yFract="0.00598697"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.4945545"
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                           xFract="0.50003673"
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                           yFract="0.00066706"
                           z3="8.69483"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.75281517"
                           y3="2.01249"
                           yFract="0.23844668"
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                           xFract="0.74597275"
                           y3="2.18347"
                           yFract="0.25870498"
                           z3="8.53675"
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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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                           xFract="0.01009242"
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                           yFract="0.74657938"
                           z3="6.27373"
                           zFract="0.28234608"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.12235"
                           xFract="0.25146327"
                           y3="4.24355"
                           yFract="0.50279028"
                           z3="6.26702"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.111">
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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="0.0000"
                           yFract="0.0000"
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                           y3="2.16076"
                           yFract="0.25601422"
                           z3="8.48261"
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                           y3="4.20843"
                           yFract="0.49862915"
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                           yFract="0.75004976"
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                           yFract="0.7496718"
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                           y3="2.1100"
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                           yFract="0.25039692"
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                           zFract="0.0000"/>
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                           y3="0.03675"
                           yFract="0.00435427"
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                     <bond atomRefs2="a37 a60" order="S"/>
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                     <bond atomRefs2="a40 a54" 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.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.13467"
                           xFract="0.25292299"
                           y3="6.4041"
                           yFract="0.75877962"
                           z3="10.06191"
                           zFract="0.45283123"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.07429"
                           xFract="0.24576896"
                           y3="2.15595"
                           yFract="0.25544431"
                           z3="6.41217"
                           zFract="0.28857651"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.29456"
                           xFract="0.74580095"
                           y3="2.13051"
                           yFract="0.25243009"
                           z3="6.40924"
                           zFract="0.28844464"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01986"
                           xFract="0.00235308"
                           y3="6.32973"
                           yFract="0.74996801"
                           z3="4.21785"
                           zFract="0.18982223"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.24058"
                           xFract="0.50243839"
                           y3="6.32018"
                           yFract="0.74883649"
                           z3="8.61237"
                           zFract="0.38759541"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17517"
                           xFract="0.49468839"
                           y3="2.16362"
                           yFract="0.25635308"
                           z3="8.48991"
                           zFract="0.38208416"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07938"
                           xFract="0.24637204"
                           y3="6.3254"
                           yFract="0.74945498"
                           z3="6.24006"
                           zFract="0.28083078"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25426"
                           xFract="0.74102607"
                           y3="4.26616"
                           yFract="0.50546919"
                           z3="8.45425"
                           zFract="0.3804793"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01563"
                           xFract="-0.0018519"
                           y3="4.27908"
                           yFract="0.5070"
                           z3="6.34923"
                           zFract="0.28574392"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11742"
                           xFract="0.25087915"
                           y3="4.20918"
                           yFract="0.49871801"
                           z3="4.20971"
                           zFract="0.1894559"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.04094"
                           xFract="-0.00485071"
                           y3="2.14127"
                           yFract="0.25370498"
                           z3="8.4646"
                           zFract="0.38094509"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14952"
                           xFract="0.49164929"
                           y3="4.28558"
                           yFract="0.50777014"
                           z3="6.40788"
                           zFract="0.28838344"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29824"
                           xFract="0.74623697"
                           y3="4.21929"
                           yFract="0.49991588"
                           z3="4.2096"
                           zFract="0.18945095"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.07587"
                           xFract="0.24595616"
                           y3="4.16834"
                           yFract="0.49387915"
                           z3="8.6660"
                           zFract="0.390009"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.29806"
                           xFract="0.74621564"
                           y3="6.33317"
                           yFract="0.75037559"
                           z3="6.35712"
                           zFract="0.28609901"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25158"
                           xFract="0.50374171"
                           y3="6.3040"
                           yFract="0.74691943"
                           z3="4.26008"
                           zFract="0.19172277"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.1443"
                           xFract="-0.01709716"
                           y3="6.33161"
                           yFract="0.75019076"
                           z3="8.63449"
                           zFract="0.38859091"/>
                     <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="-0.02884"
                           xFract="-0.00341706"
                           y3="2.11195"
                           yFract="0.25023104"
                           z3="4.25495"
                           zFract="0.1914919"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11227"
                           xFract="0.25026896"
                           y3="0.03572"
                           yFract="0.00423223"
                           z3="4.2752"
                           zFract="0.19240324"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28832"
                           xFract="0.74506161"
                           y3="0.0291"
                           yFract="0.00344787"
                           z3="8.56768"
                           zFract="0.38558416"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.03443"
                           xFract="-0.00407938"
                           y3="-0.05393"
                           yFract="-0.00638981"
                           z3="6.41265"
                           zFract="0.28859811"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.07147"
                           xFract="0.24543483"
                           y3="0.0645"
                           yFract="0.00764218"
                           z3="8.57341"
                           zFract="0.38584203"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22752"
                           xFract="0.500891"
                           y3="2.11649"
                           yFract="0.25076896"
                           z3="4.28606"
                           zFract="0.19289199"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19443"
                           xFract="0.49697038"
                           y3="-0.03212"
                           yFract="-0.00380569"
                           z3="6.47201"
                           zFract="0.29126958"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31445"
                           xFract="0.74815758"
                           y3="-0.0169"
                           yFract="-0.00200237"
                           z3="4.2599"
                           zFract="0.19171467"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.03778"
                           xFract="-0.0044763"
                           y3="2.17081"
                           yFract="0.25720498"
                           z3="6.40496"
                           zFract="0.28825203"/>
                     <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="2.06125"
                           xFract="0.24422393"
                           y3="-0.01305"
                           yFract="-0.00154621"
                           z3="6.46035"
                           zFract="0.29074482"/>
                     <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="0.04708"
                           xFract="0.0055782"
                           y3="-0.1473"
                           yFract="-0.01745261"
                           z3="4.19537"
                           zFract="0.18881053"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.06998"
                           xFract="-0.00829147"
                           y3="-0.02711"
                           yFract="-0.00321209"
                           z3="8.63179"
                           zFract="0.3884694"/>
                     <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"
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                           xFract="0.24503081"
                           y3="2.13634"
                           yFract="0.25312085"
                           z3="4.3291"
                           zFract="0.19482898"/>
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                           xFract="0.24428791"
                           y3="2.10771"
                           yFract="0.24972867"
                           z3="8.52979"
                           zFract="0.38387894"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
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                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a52" order="S"/>
                     <bond atomRefs2="a29 a42" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.115">
                  <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="2.12947"
                           xFract="0.25230687"
                           y3="6.39931"
                           yFract="0.75821209"
                           z3="10.06248"
                           zFract="0.45285689"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.0707"
                           xFract="0.2453436"
                           y3="2.15357"
                           yFract="0.25516232"
                           z3="6.41488"
                           zFract="0.28869847"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.29238"
                           xFract="0.74554265"
                           y3="2.13381"
                           yFract="0.25282109"
                           z3="6.4109"
                           zFract="0.28851935"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01907"
                           xFract="0.00225948"
                           y3="6.32663"
                           yFract="0.74960071"
                           z3="4.22019"
                           zFract="0.18992754"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23996"
                           xFract="0.50236493"
                           y3="6.31487"
                           yFract="0.74820735"
                           z3="8.61999"
                           zFract="0.38793834"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17561"
                           xFract="0.49474052"
                           y3="2.16818"
                           yFract="0.25689336"
                           z3="8.50074"
                           zFract="0.38257156"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07827"
                           xFract="0.24624052"
                           y3="6.32446"
                           yFract="0.7493436"
                           z3="6.2440"
                           zFract="0.2810081"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25104"
                           xFract="0.74064455"
                           y3="4.26881"
                           yFract="0.50578318"
                           z3="8.45974"
                           zFract="0.38072637"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01573"
                           xFract="-0.00186374"
                           y3="4.28091"
                           yFract="0.50721682"
                           z3="6.35277"
                           zFract="0.28590324"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.12091"
                           xFract="0.25129265"
                           y3="4.20876"
                           yFract="0.49866825"
                           z3="4.21211"
                           zFract="0.18956391"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.04327"
                           xFract="-0.00512678"
                           y3="2.14437"
                           yFract="0.25407227"
                           z3="8.46723"
                           zFract="0.38106346"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14905"
                           xFract="0.4915936"
                           y3="4.28996"
                           yFract="0.5082891"
                           z3="6.41349"
                           zFract="0.28863591"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29761"
                           xFract="0.74616232"
                           y3="4.2192"
                           yFract="0.49990521"
                           z3="4.20754"
                           zFract="0.18935824"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08579"
                           xFract="0.24713152"
                           y3="4.16367"
                           yFract="0.49332583"
                           z3="8.67619"
                           zFract="0.3904676"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.29783"
                           xFract="0.74618839"
                           y3="6.3372"
                           yFract="0.75085308"
                           z3="6.35742"
                           zFract="0.28611251"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25178"
                           xFract="0.5037654"
                           y3="6.30242"
                           yFract="0.74673223"
                           z3="4.25837"
                           zFract="0.19164581"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14619"
                           xFract="-0.01732109"
                           y3="6.33572"
                           yFract="0.75067773"
                           z3="8.63979"
                           zFract="0.38882943"/>
                     <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="-0.03002"
                           xFract="-0.00355687"
                           y3="2.11043"
                           yFract="0.25005095"
                           z3="4.25692"
                           zFract="0.19158056"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11151"
                           xFract="0.25017891"
                           y3="0.03488"
                           yFract="0.0041327"
                           z3="4.27563"
                           zFract="0.19242259"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28401"
                           xFract="0.74455095"
                           y3="0.03236"
                           yFract="0.00383412"
                           z3="8.56797"
                           zFract="0.38559721"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.03679"
                           xFract="-0.004359"
                           y3="-0.05115"
                           yFract="-0.00606043"
                           z3="6.41379"
                           zFract="0.28864941"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06879"
                           xFract="0.2451173"
                           y3="0.06644"
                           yFract="0.00787204"
                           z3="8.5824"
                           zFract="0.38624662"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22706"
                           xFract="0.50083649"
                           y3="2.11589"
                           yFract="0.25069787"
                           z3="4.28819"
                           zFract="0.19298785"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19104"
                           xFract="0.49656872"
                           y3="-0.03063"
                           yFract="-0.00362915"
                           z3="6.4761"
                           zFract="0.29145365"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31421"
                           xFract="0.74812915"
                           y3="-0.01646"
                           yFract="-0.00195024"
                           z3="4.26019"
                           zFract="0.19172772"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.03938"
                           xFract="-0.00466588"
                           y3="2.16804"
                           yFract="0.25687678"
                           z3="6.41006"
                           zFract="0.28848155"/>
                     <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="2.06754"
                           xFract="0.24496919"
                           y3="-0.01711"
                           yFract="-0.00202725"
                           z3="6.46452"
                           zFract="0.29093249"/>
                     <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="0.04558"
                           xFract="0.00540047"
                           y3="-0.14527"
                           yFract="-0.01721209"
                           z3="4.19778"
                           zFract="0.18891899"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.07674"
                           xFract="-0.00909242"
                           y3="-0.02733"
                           yFract="-0.00323815"
                           z3="8.62436"
                           zFract="0.38813501"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24518483"
                           y3="2.13272"
                           yFract="0.25269194"
                           z3="4.32888"
                           zFract="0.19481908"/>
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                           xFract="0.2441019"
                           y3="2.10547"
                           yFract="0.24946327"
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                           zFract="0.38419937"/>
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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="0.49654384"
                           y3="2.07389"
                           yFract="0.24572156"
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                           zFract="0.28927498"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.7500"
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                           xFract="0.2500"
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                           yFract="0.5000"
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                           xFract="0.25103436"
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                           yFract="0.50219668"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.116">
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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="0.25148578"
                           y3="6.39293"
                           yFract="0.75745616"
                           z3="10.06325"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.24477725"
                           y3="2.1504"
                           yFract="0.25478673"
                           z3="6.41848"
                           zFract="0.28886049"/>
                     <atom elementType="Ni"
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                           xFract="0.74520024"
                           y3="2.13822"
                           yFract="0.2533436"
                           z3="6.41311"
                           zFract="0.28861881"/>
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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="0.0000"
                           yFract="0.0000"
                           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"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01801"
                           xFract="0.00213389"
                           y3="6.32248"
                           yFract="0.749109"
                           z3="4.2233"
                           zFract="0.19006751"/>
                     <atom elementType="Ni"
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                           x3="4.23914"
                           xFract="0.50226777"
                           y3="6.3078"
                           yFract="0.74736967"
                           z3="8.63015"
                           zFract="0.38839559"/>
                     <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="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17619"
                           xFract="0.49480924"
                           y3="2.17427"
                           yFract="0.25761493"
                           z3="8.51518"
                           zFract="0.38322142"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.0768"
                           xFract="0.24606635"
                           y3="6.3232"
                           yFract="0.74919431"
                           z3="6.24925"
                           zFract="0.28124437"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.24675"
                           xFract="0.74013626"
                           y3="4.27235"
                           yFract="0.50620261"
                           z3="8.46707"
                           zFract="0.38105626"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01587"
                           xFract="-0.00188033"
                           y3="4.28336"
                           yFract="0.50750711"
                           z3="6.3575"
                           zFract="0.28611611"/>
                     <atom elementType="Mg"
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                           x3="2.12557"
                           xFract="0.25184479"
                           y3="4.20821"
                           yFract="0.49860308"
                           z3="4.2153"
                           zFract="0.18970747"/>
                     <atom elementType="Mg"
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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="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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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                           yFract="0.25456161"
                           z3="8.47074"
                           zFract="0.38122142"/>
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                           x3="4.14842"
                           xFract="0.49151896"
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                           yFract="0.50898223"
                           z3="6.42096"
                           zFract="0.2889721"/>
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                           x3="6.29678"
                           xFract="0.74606398"
                           y3="4.21906"
                           yFract="0.49988863"
                           z3="4.20478"
                           zFract="0.18923402"/>
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                           xFract="0.24869787"
                           y3="4.15744"
                           yFract="0.49258768"
                           z3="8.68978"
                           zFract="0.39107921"/>
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                           xFract="0.74615403"
                           y3="6.34257"
                           yFract="0.75148934"
                           z3="6.35782"
                           zFract="0.28613051"/>
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                           x3="4.25204"
                           xFract="0.50379621"
                           y3="6.30031"
                           yFract="0.74648223"
                           z3="4.25608"
                           zFract="0.19154275"/>
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                           x3="-0.14871"
                           xFract="-0.01761967"
                           y3="6.3412"
                           yFract="0.75132701"
                           z3="8.64686"
                           zFract="0.38914761"/>
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                           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="-0.0316"
                           xFract="-0.00374408"
                           y3="2.1084"
                           yFract="0.24981043"
                           z3="4.25954"
                           zFract="0.19169847"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.1105"
                           xFract="0.25005924"
                           y3="0.03377"
                           yFract="0.00400118"
                           z3="4.27621"
                           zFract="0.19244869"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74386848"
                           y3="0.03671"
                           yFract="0.00434953"
                           z3="8.56835"
                           zFract="0.38561431"/>
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                           xFract="-0.00473341"
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                           yFract="-0.00562085"
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                           zFract="0.28871782"/>
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                           xFract="0.2446955"
                           y3="0.06903"
                           yFract="0.00817891"
                           z3="8.59439"
                           zFract="0.38678623"/>
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                           xFract="0.5007654"
                           y3="2.1151"
                           yFract="0.25060427"
                           z3="4.29104"
                           zFract="0.19311611"/>
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                           yFract="-0.00339455"
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
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                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
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                     <bond atomRefs2="a41 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.118">
                  <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="2.12609"
                           xFract="0.2519064"
                           y3="6.39619"
                           yFract="0.75784242"
                           z3="10.06418"
                           zFract="0.45293339"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.06854"
                           xFract="0.24508768"
                           y3="2.15328"
                           yFract="0.25512796"
                           z3="6.41607"
                           zFract="0.28875203"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.29125"
                           xFract="0.74540877"
                           y3="2.13603"
                           yFract="0.25308412"
                           z3="6.41249"
                           zFract="0.28859091"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0186"
                           xFract="0.00220379"
                           y3="6.32541"
                           yFract="0.74945616"
                           z3="4.21882"
                           zFract="0.18986589"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.2390"
                           xFract="0.50225118"
                           y3="6.31213"
                           yFract="0.7478827"
                           z3="8.62584"
                           zFract="0.38820162"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.1760"
                           xFract="0.49478673"
                           y3="2.17111"
                           yFract="0.25724052"
                           z3="8.50694"
                           zFract="0.38285059"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07666"
                           xFract="0.24604976"
                           y3="6.3228"
                           yFract="0.74914692"
                           z3="6.24665"
                           zFract="0.28112736"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.24995"
                           xFract="0.7405154"
                           y3="4.26981"
                           yFract="0.50590166"
                           z3="8.46338"
                           zFract="0.38089019"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01603"
                           xFract="-0.00189929"
                           y3="4.2803"
                           yFract="0.50714455"
                           z3="6.35571"
                           zFract="0.28603555"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.12283"
                           xFract="0.25152014"
                           y3="4.20763"
                           yFract="0.49853436"
                           z3="4.21358"
                           zFract="0.18963006"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.04472"
                           xFract="-0.00529858"
                           y3="2.14713"
                           yFract="0.25439929"
                           z3="8.4687"
                           zFract="0.38112961"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.1484"
                           xFract="0.49151659"
                           y3="4.2913"
                           yFract="0.50844787"
                           z3="6.41698"
                           zFract="0.28879298"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29708"
                           xFract="0.74609953"
                           y3="4.21952"
                           yFract="0.49994313"
                           z3="4.20677"
                           zFract="0.18932358"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09095"
                           xFract="0.24774289"
                           y3="4.16201"
                           yFract="0.49312915"
                           z3="8.68272"
                           zFract="0.39076148"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.29737"
                           xFract="0.74613389"
                           y3="6.33933"
                           yFract="0.75110545"
                           z3="6.35767"
                           zFract="0.28612376"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25232"
                           xFract="0.50382938"
                           y3="6.30076"
                           yFract="0.74653555"
                           z3="4.25723"
                           zFract="0.19159451"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14743"
                           xFract="-0.01746801"
                           y3="6.33637"
                           yFract="0.75075474"
                           z3="8.6426"
                           zFract="0.3889559"/>
                     <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="-0.03037"
                           xFract="-0.00359834"
                           y3="2.1101"
                           yFract="0.25001185"
                           z3="4.25816"
                           zFract="0.19163636"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.1103"
                           xFract="0.25003555"
                           y3="0.0345"
                           yFract="0.00408768"
                           z3="4.27512"
                           zFract="0.19239964"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28137"
                           xFract="0.74423815"
                           y3="0.03413"
                           yFract="0.00404384"
                           z3="8.56808"
                           zFract="0.38560216"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.03914"
                           xFract="-0.00463744"
                           y3="-0.04925"
                           yFract="-0.00583531"
                           z3="6.41429"
                           zFract="0.28867192"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06781"
                           xFract="0.24500118"
                           y3="0.06768"
                           yFract="0.00801896"
                           z3="8.58777"
                           zFract="0.3864883"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22647"
                           xFract="0.50076659"
                           y3="2.11655"
                           yFract="0.25077607"
                           z3="4.28926"
                           zFract="0.193036"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18968"
                           xFract="0.49640758"
                           y3="-0.03024"
                           yFract="-0.00358294"
                           z3="6.47893"
                           zFract="0.29158101"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31384"
                           xFract="0.74808531"
                           y3="-0.01526"
                           yFract="-0.00180806"
                           z3="4.26041"
                           zFract="0.19173762"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
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                           xFract="-0.00475829"
                           y3="2.16593"
                           yFract="0.25662678"
                           z3="6.41232"
                           zFract="0.28858326"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.07167"
                           xFract="0.24545853"
                           y3="-0.0202"
                           yFract="-0.00239336"
                           z3="6.46766"
                           zFract="0.29107381"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00534005"
                           y3="-0.14419"
                           yFract="-0.01708412"
                           z3="4.20035"
                           zFract="0.18903465"/>
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                           xFract="-0.0094763"
                           y3="-0.02652"
                           yFract="-0.00314218"
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                           zFract="0.3879649"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25250592"
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                           yFract="0.24908886"
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                           zFract="0.38440819"/>
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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="0.49624763"
                           y3="2.08995"
                           yFract="0.24762441"
                           z3="6.43158"
                           zFract="0.28945005"/>
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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="0.7460154"
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                           yFract="0.00630924"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49402844"
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                           yFract="-0.00855095"
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                           zFract="0.19167597"/>
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                           xFract="0.50029384"
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                           z3="8.67775"
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                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.12132"
                           xFract="0.25134123"
                           y3="6.39212"
                           yFract="0.75736019"
                           z3="10.0653"
                           zFract="0.4529838"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.06609"
                           xFract="0.24479739"
                           y3="2.15616"
                           yFract="0.25546919"
                           z3="6.41658"
                           zFract="0.28877498"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.29034"
                           xFract="0.74530095"
                           y3="2.13933"
                           yFract="0.25347512"
                           z3="6.4162"
                           zFract="0.28875788"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01823"
                           xFract="0.00215995"
                           y3="6.3262"
                           yFract="0.74954976"
                           z3="4.20964"
                           zFract="0.18945275"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23616"
                           xFract="0.50191469"
                           y3="6.31009"
                           yFract="0.747641"
                           z3="8.63674"
                           zFract="0.38869217"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17659"
                           xFract="0.49485664"
                           y3="2.17541"
                           yFract="0.25775"
                           z3="8.51352"
                           zFract="0.38314671"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07199"
                           xFract="0.24549645"
                           y3="6.31768"
                           yFract="0.74854028"
                           z3="6.25082"
                           zFract="0.28131503"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25111"
                           xFract="0.74065284"
                           y3="4.26934"
                           yFract="0.50584597"
                           z3="8.46921"
                           zFract="0.38115257"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.0171"
                           xFract="-0.00202607"
                           y3="4.2750"
                           yFract="0.50651659"
                           z3="6.36153"
                           zFract="0.28629748"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.12427"
                           xFract="0.25169076"
                           y3="4.20375"
                           yFract="0.49807464"
                           z3="4.2154"
                           zFract="0.18971197"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.04626"
                           xFract="-0.00548104"
                           y3="2.15296"
                           yFract="0.25509005"
                           z3="8.47028"
                           zFract="0.38120072"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14628"
                           xFract="0.4912654"
                           y3="4.28862"
                           yFract="0.50813033"
                           z3="6.42195"
                           zFract="0.28901665"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29609"
                           xFract="0.74598223"
                           y3="4.22106"
                           yFract="0.50012559"
                           z3="4.20761"
                           zFract="0.18936139"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09453"
                           xFract="0.24816706"
                           y3="4.1635"
                           yFract="0.49330569"
                           z3="8.69205"
                           zFract="0.39118137"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.29593"
                           xFract="0.74596327"
                           y3="6.34079"
                           yFract="0.75127844"
                           z3="6.35825"
                           zFract="0.28614986"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25424"
                           xFract="0.50405687"
                           y3="6.29681"
                           yFract="0.74606754"
                           z3="4.2557"
                           zFract="0.19152565"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14926"
                           xFract="-0.01768483"
                           y3="6.33172"
                           yFract="0.75020379"
                           z3="8.64448"
                           zFract="0.3890405"/>
                     <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="-0.02979"
                           xFract="-0.00352962"
                           y3="2.11174"
                           yFract="0.25020616"
                           z3="4.25976"
                           zFract="0.19170837"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10679"
                           xFract="0.24961967"
                           y3="0.03425"
                           yFract="0.00405806"
                           z3="4.27256"
                           zFract="0.19228443"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.27853"
                           xFract="0.74390166"
                           y3="0.03551"
                           yFract="0.00420735"
                           z3="8.56803"
                           zFract="0.38559991"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.04435"
                           xFract="-0.00525474"
                           y3="-0.04636"
                           yFract="-0.00549289"
                           z3="6.41453"
                           zFract="0.28868272"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06838"
                           xFract="0.24506872"
                           y3="0.06939"
                           yFract="0.00822156"
                           z3="8.59368"
                           zFract="0.38675428"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22474"
                           xFract="0.50056161"
                           y3="2.1206"
                           yFract="0.25125592"
                           z3="4.28985"
                           zFract="0.19306256"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18981"
                           xFract="0.49642299"
                           y3="-0.03145"
                           yFract="-0.0037263"
                           z3="6.48334"
                           zFract="0.29177948"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31253"
                           xFract="0.74793009"
                           y3="-0.01124"
                           yFract="-0.00133175"
                           z3="4.26075"
                           zFract="0.19175293"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.04054"
                           xFract="-0.00480332"
                           y3="2.16205"
                           yFract="0.25616706"
                           z3="6.41246"
                           zFract="0.28858956"/>
                     <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="2.07813"
                           xFract="0.24622393"
                           y3="-0.02546"
                           yFract="-0.00301659"
                           z3="6.47327"
                           zFract="0.29132628"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.0456"
                           xFract="0.00540284"
                           y3="-0.14337"
                           yFract="-0.01698697"
                           z3="4.2065"
                           zFract="0.18931143"/>
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                           id="a48"
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                           xFract="-0.00967654"
                           y3="-0.02266"
                           yFract="-0.00268483"
                           z3="8.61847"
                           zFract="0.38786994"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24542417"
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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.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.25126777"
                           y3="6.39173"
                           yFract="0.75731398"
                           z3="10.0635"
                           zFract="0.45290279"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06585"
                           xFract="0.24476896"
                           y3="2.15659"
                           yFract="0.25552014"
                           z3="6.41675"
                           zFract="0.28878263"/>
                     <atom elementType="Ni"
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                           x3="6.29022"
                           xFract="0.74528673"
                           y3="2.13976"
                           yFract="0.25352607"
                           z3="6.41675"
                           zFract="0.28878263"/>
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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"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01825"
                           xFract="0.00216232"
                           y3="6.32652"
                           yFract="0.74958768"
                           z3="4.20846"
                           zFract="0.18939964"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23577"
                           xFract="0.50186848"
                           y3="6.30984"
                           yFract="0.74761137"
                           z3="8.63833"
                           zFract="0.38876373"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17657"
                           xFract="0.49485427"
                           y3="2.17607"
                           yFract="0.2578282"
                           z3="8.51436"
                           zFract="0.38318452"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07132"
                           xFract="0.24541706"
                           y3="6.31695"
                           yFract="0.74845379"
                           z3="6.25145"
                           zFract="0.28134338"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25133"
                           xFract="0.74067891"
                           y3="4.26925"
                           yFract="0.50583531"
                           z3="8.47019"
                           zFract="0.38119667"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01727"
                           xFract="-0.00204621"
                           y3="4.27436"
                           yFract="0.50644076"
                           z3="6.36233"
                           zFract="0.28633348"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1243"
                           xFract="0.25169431"
                           y3="4.2032"
                           yFract="0.49800948"
                           z3="4.21561"
                           zFract="0.18972142"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.04633"
                           xFract="-0.00548934"
                           y3="2.15375"
                           yFract="0.25518365"
                           z3="8.47054"
                           zFract="0.38121242"/>
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                           x3="4.14587"
                           xFract="0.49121682"
                           y3="4.28794"
                           yFract="0.50804976"
                           z3="6.42277"
                           zFract="0.28905356"/>
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                           id="a23"
                           x3="6.2960"
                           xFract="0.74597156"
                           y3="4.22132"
                           yFract="0.5001564"
                           z3="4.20792"
                           zFract="0.18937534"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0948"
                           xFract="0.24819905"
                           y3="4.16385"
                           yFract="0.49334716"
                           z3="8.69341"
                           zFract="0.39124257"/>
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                           id="a25"
                           x3="6.29575"
                           xFract="0.74594194"
                           y3="6.34085"
                           yFract="0.75128555"
                           z3="6.35835"
                           zFract="0.28615437"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25454"
                           xFract="0.50409242"
                           y3="6.29629"
                           yFract="0.74600592"
                           z3="4.25556"
                           zFract="0.19151935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.14952"
                           xFract="-0.01771564"
                           y3="6.33091"
                           yFract="0.75010782"
                           z3="8.64451"
                           zFract="0.38904185"/>
                     <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="-0.0297"
                           xFract="-0.00351896"
                           y3="2.11214"
                           yFract="0.25025355"
                           z3="4.25993"
                           zFract="0.19171602"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10635"
                           xFract="0.24956754"
                           y3="0.03416"
                           yFract="0.00404739"
                           z3="4.27228"
                           zFract="0.19227183"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="6.27835"
                           xFract="0.74388033"
                           y3="0.0356"
                           yFract="0.00421801"
                           z3="8.56801"
                           zFract="0.38559901"/>
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                           id="a35"
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                           xFract="-0.00532938"
                           y3="-0.0460"
                           yFract="-0.00545024"
                           z3="6.41463"
                           zFract="0.28868722"/>
                     <atom elementType="Zn"
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                           x3="2.06847"
                           xFract="0.24507938"
                           y3="0.06962"
                           yFract="0.00824882"
                           z3="8.59425"
                           zFract="0.38677993"/>
                     <atom elementType="Zn"
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                           x3="4.22446"
                           xFract="0.50052844"
                           y3="2.12133"
                           yFract="0.25134242"
                           z3="4.28989"
                           zFract="0.19306436"/>
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                           xFract="0.49642417"
                           y3="-0.03173"
                           yFract="-0.00375948"
                           z3="6.48392"
                           zFract="0.29180558"/>
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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="0.74789929"
                           y3="-0.0107"
                           yFract="-0.00126777"
                           z3="4.26077"
                           zFract="0.19175383"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.04056"
                           xFract="-0.00480569"
                           y3="2.1615"
                           yFract="0.2561019"
                           z3="6.4123"
                           zFract="0.28858236"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
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                     <bond atomRefs2="a18 a72" order="S"/>
                     <bond atomRefs2="a18 a74" order="S"/>
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                     <bond atomRefs2="a19 a42" order="S"/>
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                     <bond atomRefs2="a21 a43" order="S"/>
                     <bond atomRefs2="a21 a48" order="S"/>
                     <bond atomRefs2="a21 a68" order="S"/>
                     <bond atomRefs2="a22 a75" order="S"/>
                     <bond atomRefs2="a22 a73" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a22 a65" order="S"/>
                     <bond atomRefs2="a23 a75" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a24 a68" order="S"/>
                     <bond atomRefs2="a24 a51" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a68" 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 a42" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" 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.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.1185"
                           xFract="0.25100711"
                           y3="6.39089"
                           yFract="0.75721445"
                           z3="10.06443"
                           zFract="0.45294464"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.06651"
                           xFract="0.24484716"
                           y3="2.15654"
                           yFract="0.25551422"
                           z3="6.41901"
                           zFract="0.28888434"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.28993"
                           xFract="0.74525237"
                           y3="2.14008"
                           yFract="0.25356398"
                           z3="6.41803"
                           zFract="0.28884023"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.0190"
                           xFract="0.00225118"
                           y3="6.32843"
                           yFract="0.74981398"
                           z3="4.21006"
                           zFract="0.18947165"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23546"
                           xFract="0.50183175"
                           y3="6.30893"
                           yFract="0.74750355"
                           z3="8.64159"
                           zFract="0.38891044"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17509"
                           xFract="0.49467891"
                           y3="2.17833"
                           yFract="0.25809597"
                           z3="8.5160"
                           zFract="0.38325833"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07086"
                           xFract="0.24536256"
                           y3="6.31619"
                           yFract="0.74836374"
                           z3="6.25304"
                           zFract="0.28141494"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25149"
                           xFract="0.74069787"
                           y3="4.26933"
                           yFract="0.50584479"
                           z3="8.47464"
                           zFract="0.38139694"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.01779"
                           xFract="-0.00210782"
                           y3="4.27607"
                           yFract="0.50664336"
                           z3="6.36296"
                           zFract="0.28636184"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.1224"
                           xFract="0.25146919"
                           y3="4.20296"
                           yFract="0.49798104"
                           z3="4.21545"
                           zFract="0.18971422"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.04465"
                           xFract="-0.00529028"
                           y3="2.15416"
                           yFract="0.25523223"
                           z3="8.47182"
                           zFract="0.38127003"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.14372"
                           xFract="0.49096209"
                           y3="4.28417"
                           yFract="0.50760308"
                           z3="6.42654"
                           zFract="0.28922322"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29648"
                           xFract="0.74602844"
                           y3="4.22196"
                           yFract="0.50023223"
                           z3="4.21071"
                           zFract="0.1895009"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09346"
                           xFract="0.24804028"
                           y3="4.1651"
                           yFract="0.49349526"
                           z3="8.69719"
                           zFract="0.39141269"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.29592"
                           xFract="0.74596209"
                           y3="6.33949"
                           yFract="0.75112441"
                           z3="6.35895"
                           zFract="0.28618137"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25513"
                           xFract="0.50416232"
                           y3="6.29617"
                           yFract="0.74599171"
                           z3="4.25638"
                           zFract="0.19155626"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.15004"
                           xFract="-0.01777725"
                           y3="6.32932"
                           yFract="0.74991943"
                           z3="8.64222"
                           zFract="0.38893879"/>
                     <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="-0.02987"
                           xFract="-0.0035391"
                           y3="2.11472"
                           yFract="0.25055924"
                           z3="4.25957"
                           zFract="0.19169982"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.10686"
                           xFract="0.24962796"
                           y3="0.03327"
                           yFract="0.00394194"
                           z3="4.27344"
                           zFract="0.19232403"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28076"
                           xFract="0.74416588"
                           y3="0.03471"
                           yFract="0.00411256"
                           z3="8.56782"
                           zFract="0.38559046"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.04407"
                           xFract="-0.00522156"
                           y3="-0.04587"
                           yFract="-0.00543483"
                           z3="6.41592"
                           zFract="0.28874527"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06821"
                           xFract="0.24504858"
                           y3="0.06917"
                           yFract="0.0081955"
                           z3="8.59282"
                           zFract="0.38671557"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22376"
                           xFract="0.5004455"
                           y3="2.12392"
                           yFract="0.25164929"
                           z3="4.28963"
                           zFract="0.19305266"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.18914"
                           xFract="0.4963436"
                           y3="-0.03337"
                           yFract="-0.00395379"
                           z3="6.48438"
                           zFract="0.29182628"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.31094"
                           xFract="0.74774171"
                           y3="-0.01098"
                           yFract="-0.00130095"
                           z3="4.26041"
                           zFract="0.19173762"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.04058"
                           xFract="-0.00480806"
                           y3="2.16051"
                           yFract="0.2559846"
                           z3="6.41049"
                           zFract="0.2885009"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08373"
                           xFract="0.24688744"
                           y3="-0.02507"
                           yFract="-0.00297038"
                           z3="6.47524"
                           zFract="0.29141494"/>
                     <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="0.04612"
                           xFract="0.00546445"
                           y3="-0.14312"
                           yFract="-0.01695735"
                           z3="4.20703"
                           zFract="0.18933528"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.08273"
                           xFract="-0.00980213"
                           y3="-0.02013"
                           yFract="-0.00238507"
                           z3="8.62113"
                           zFract="0.38798965"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24556161"
                           y3="2.13326"
                           yFract="0.25275592"
                           z3="4.33612"
                           zFract="0.19514491"/>
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                           xFract="0.24340166"
                           y3="2.09221"
                           yFract="0.24789218"
                           z3="8.5502"
                           zFract="0.38479748"/>
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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="0.4960782"
                           y3="2.13545"
                           yFract="0.2530154"
                           z3="6.44069"
                           zFract="0.28986004"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74506991"
                           y3="0.05376"
                           yFract="0.00636967"
                           z3="6.42062"
                           zFract="0.2889568"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49438863"
                           y3="-0.07104"
                           yFract="-0.00841706"
                           z3="4.27276"
                           zFract="0.19229343"/>
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                           xFract="0.50028555"
                           y3="0.02148"
                           yFract="0.00254502"
                           z3="8.66897"
                           zFract="0.39014266"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.3409"
                           xFract="0.75129147"
                           y3="2.01097"
                           yFract="0.23826659"
                           z3="4.33659"
                           zFract="0.19516607"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.29689"
                           xFract="0.74607701"
                           y3="2.1994"
                           yFract="0.26059242"
                           z3="8.54196"
                           zFract="0.38442664"/>
                     <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"
                           id="a63"
                           x3="0.08662"
                           xFract="0.01026303"
                           y3="6.32095"
                           yFract="0.74892773"
                           z3="6.27811"
                           zFract="0.2825432"/>
                     <atom elementType="O"
                           id="a64"
                           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.124">
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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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               <molecule id="calculation.position.125">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25862678"
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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.126">
                  <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="2.11096"
                           xFract="0.25011374"
                           y3="6.39058"
                           yFract="0.75717773"
                           z3="10.06492"
                           zFract="0.4529667"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.06764"
                           xFract="0.24498104"
                           y3="2.1567"
                           yFract="0.25553318"
                           z3="6.4249"
                           zFract="0.28914941"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.29111"
                           xFract="0.74539218"
                           y3="2.13986"
                           yFract="0.25353791"
                           z3="6.42298"
                           zFract="0.28906301"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01569"
                           xFract="0.001859"
                           y3="6.32693"
                           yFract="0.74963626"
                           z3="4.21335"
                           zFract="0.18961971"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23705"
                           xFract="0.50202014"
                           y3="6.30485"
                           yFract="0.74702014"
                           z3="8.64709"
                           zFract="0.38915797"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17278"
                           xFract="0.49440521"
                           y3="2.18469"
                           yFract="0.25884953"
                           z3="8.52429"
                           zFract="0.38363141"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07231"
                           xFract="0.24553436"
                           y3="6.31381"
                           yFract="0.74808175"
                           z3="6.25389"
                           zFract="0.2814532"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.2507"
                           xFract="0.74060427"
                           y3="4.26871"
                           yFract="0.50577133"
                           z3="8.49033"
                           zFract="0.38210306"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.02024"
                           xFract="-0.0023981"
                           y3="4.27904"
                           yFract="0.50699526"
                           z3="6.36397"
                           zFract="0.28640729"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11639"
                           xFract="0.25075711"
                           y3="4.20458"
                           yFract="0.49817299"
                           z3="4.21525"
                           zFract="0.18970522"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.04239"
                           xFract="-0.00502251"
                           y3="2.15423"
                           yFract="0.25524052"
                           z3="8.47493"
                           zFract="0.38140999"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13557"
                           xFract="0.48999645"
                           y3="4.2774"
                           yFract="0.50680095"
                           z3="6.44155"
                           zFract="0.28989874"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29679"
                           xFract="0.74606517"
                           y3="4.22334"
                           yFract="0.50039573"
                           z3="4.21994"
                           zFract="0.18991629"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08812"
                           xFract="0.24740758"
                           y3="4.16757"
                           yFract="0.49378791"
                           z3="8.70875"
                           zFract="0.39193294"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.29505"
                           xFract="0.745859"
                           y3="6.3349"
                           yFract="0.75058057"
                           z3="6.36244"
                           zFract="0.28633843"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.2556"
                           xFract="0.50421801"
                           y3="6.29628"
                           yFract="0.74600474"
                           z3="4.26042"
                           zFract="0.19173807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.15143"
                           xFract="-0.01794194"
                           y3="6.32719"
                           yFract="0.74966706"
                           z3="8.63559"
                           zFract="0.38864041"/>
                     <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="-0.0311"
                           xFract="-0.00368483"
                           y3="2.12148"
                           yFract="0.25136019"
                           z3="4.25746"
                           zFract="0.19160486"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11005"
                           xFract="0.25000592"
                           y3="0.03331"
                           yFract="0.00394668"
                           z3="4.27644"
                           zFract="0.19245905"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28751"
                           xFract="0.74496564"
                           y3="0.03389"
                           yFract="0.0040154"
                           z3="8.56807"
                           zFract="0.38560171"/>
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                           id="a35"
                           x3="-0.04089"
                           xFract="-0.00484479"
                           y3="-0.04494"
                           yFract="-0.00532464"
                           z3="6.41939"
                           zFract="0.28890144"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06749"
                           xFract="0.24496327"
                           y3="0.06707"
                           yFract="0.00794668"
                           z3="8.58948"
                           zFract="0.38656526"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22297"
                           xFract="0.5003519"
                           y3="2.13082"
                           yFract="0.25246682"
                           z3="4.28865"
                           zFract="0.19300855"/>
                     <atom elementType="Zn"
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                           x3="4.1925"
                           xFract="0.49674171"
                           y3="-0.03831"
                           yFract="-0.0045391"
                           z3="6.48581"
                           zFract="0.29189064"/>
                     <atom elementType="Zn"
                           id="a39"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.30818"
                           xFract="0.74741469"
                           y3="-0.01107"
                           yFract="-0.00131161"
                           z3="4.25994"
                           zFract="0.19171647"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a43"
                           x3="-0.04018"
                           xFract="-0.00476066"
                           y3="2.15704"
                           yFract="0.25557346"
                           z3="6.40694"
                           zFract="0.28834113"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09484"
                           xFract="0.24820379"
                           y3="-0.02146"
                           yFract="-0.00254265"
                           z3="6.47574"
                           zFract="0.29143744"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.00601422"
                           y3="-0.14017"
                           yFract="-0.01660782"
                           z3="4.20695"
                           zFract="0.18933168"/>
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                           xFract="-0.00975237"
                           y3="-0.01803"
                           yFract="-0.00213626"
                           z3="8.62768"
                           zFract="0.38828443"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25286611"
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                     <bond atomRefs2="a25 a75" order="S"/>
                     <bond atomRefs2="a25 a80" order="S"/>
                     <bond atomRefs2="a25 a81" order="S"/>
                     <bond atomRefs2="a26 a72" order="S"/>
                     <bond atomRefs2="a26 a77" order="S"/>
                     <bond atomRefs2="a27 a68" 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 a42" order="S"/>
                     <bond atomRefs2="a29 a43" order="S"/>
                     <bond atomRefs2="a29 a50" order="S"/>
                     <bond atomRefs2="a30 a42" order="S"/>
                     <bond atomRefs2="a30 a46" order="S"/>
                     <bond atomRefs2="a30 a49" order="S"/>
                     <bond atomRefs2="a30 a66" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
                     <bond atomRefs2="a31 a74" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a31 a59" order="S"/>
                     <bond atomRefs2="a32 a50" order="S"/>
                     <bond atomRefs2="a32 a45" order="S"/>
                     <bond atomRefs2="a32 a47" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a32 a57" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a60" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a47" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a36 a45" order="S"/>
                     <bond atomRefs2="a36 a48" order="S"/>
                     <bond atomRefs2="a36 a58" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a52" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a50" order="S"/>
                     <bond atomRefs2="a38 a55" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a38 a58" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a59" order="S"/>
                     <bond atomRefs2="a39 a54" order="S"/>
                     <bond atomRefs2="a39 a56" order="S"/>
                     <bond atomRefs2="a40 a54" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a41 a69" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a66" order="S"/>
                     <bond atomRefs2="a41 a49" order="S"/>
                     <bond atomRefs2="a41 a76" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.10972"
                           xFract="0.24996682"
                           y3="6.39086"
                           yFract="0.7572109"
                           z3="10.06747"
                           zFract="0.45308146"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.06775"
                           xFract="0.24499408"
                           y3="2.15673"
                           yFract="0.25553673"
                           z3="6.42522"
                           zFract="0.28916382"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.29142"
                           xFract="0.74542891"
                           y3="2.13982"
                           yFract="0.25353318"
                           z3="6.42367"
                           zFract="0.28909406"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01532"
                           xFract="0.00181517"
                           y3="6.32744"
                           yFract="0.74969668"
                           z3="4.21311"
                           zFract="0.18960891"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="4.23737"
                           xFract="0.50205806"
                           y3="6.30436"
                           yFract="0.74696209"
                           z3="8.64715"
                           zFract="0.38916067"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.17304"
                           xFract="0.49443602"
                           y3="2.18509"
                           yFract="0.25889692"
                           z3="8.52569"
                           zFract="0.38369442"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="2.07236"
                           xFract="0.24554028"
                           y3="6.3136"
                           yFract="0.74805687"
                           z3="6.25297"
                           zFract="0.28141179"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.25065"
                           xFract="0.74059834"
                           y3="4.26847"
                           yFract="0.50574289"
                           z3="8.49218"
                           zFract="0.38218632"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.02086"
                           xFract="-0.00247156"
                           y3="4.27865"
                           yFract="0.50694905"
                           z3="6.36437"
                           zFract="0.28642529"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11612"
                           xFract="0.25072512"
                           y3="4.20494"
                           yFract="0.49821564"
                           z3="4.2155"
                           zFract="0.18971647"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="-0.04271"
                           xFract="-0.00506043"
                           y3="2.15409"
                           yFract="0.25522393"
                           z3="8.47499"
                           zFract="0.38141269"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.13445"
                           xFract="0.48986374"
                           y3="4.27734"
                           yFract="0.50679384"
                           z3="6.44406"
                           zFract="0.2900117"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.29618"
                           xFract="0.74599289"
                           y3="4.22334"
                           yFract="0.50039573"
                           z3="4.22095"
                           zFract="0.18996175"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08711"
                           xFract="0.24728791"
                           y3="4.16768"
                           yFract="0.49380095"
                           z3="8.7102"
                           zFract="0.3919982"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.2947"
                           xFract="0.74581754"
                           y3="6.33434"
                           yFract="0.75051422"
                           z3="6.36323"
                           zFract="0.28637399"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.25537"
                           xFract="0.50419076"
                           y3="6.29647"
                           yFract="0.74602725"
                           z3="4.26097"
                           zFract="0.19176283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="-0.15152"
                           xFract="-0.01795261"
                           y3="6.32722"
                           yFract="0.74967062"
                           z3="8.63506"
                           zFract="0.38861656"/>
                     <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="-0.03119"
                           xFract="-0.0036955"
                           y3="2.12163"
                           yFract="0.25137796"
                           z3="4.25705"
                           zFract="0.19158641"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.11015"
                           xFract="0.25001777"
                           y3="0.03391"
                           yFract="0.00401777"
                           z3="4.27641"
                           zFract="0.1924577"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="6.28799"
                           xFract="0.74502251"
                           y3="0.03414"
                           yFract="0.00404502"
                           z3="8.56851"
                           zFract="0.38562151"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="-0.04053"
                           xFract="-0.00480213"
                           y3="-0.04471"
                           yFract="-0.00529739"
                           z3="6.41922"
                           zFract="0.28889379"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.06768"
                           xFract="0.24498578"
                           y3="0.06696"
                           yFract="0.00793365"
                           z3="8.58929"
                           zFract="0.38655671"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.22315"
                           xFract="0.50037322"
                           y3="2.13152"
                           yFract="0.25254976"
                           z3="4.28872"
                           zFract="0.1930117"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="4.19387"
                           xFract="0.49690403"
                           y3="-0.03869"
                           yFract="-0.00458412"
                           z3="6.48605"
                           zFract="0.29190144"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.30844"
                           xFract="0.7474455"
                           y3="-0.01064"
                           yFract="-0.00126066"
                           z3="4.2601"
                           zFract="0.19172367"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="-0.04014"
                           xFract="-0.00475592"
                           y3="2.1564"
                           yFract="0.25549763"
                           z3="6.40712"
                           zFract="0.28834923"/>
                     <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="2.09589"
                           xFract="0.2483282"
                           y3="-0.02137"
                           yFract="-0.00253199"
                           z3="6.47563"
                           zFract="0.29143249"/>
                     <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="0.05156"
                           xFract="0.006109"
                           y3="-0.14003"
                           yFract="-0.01659123"
                           z3="4.20732"
                           zFract="0.18934833"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.08122"
                           xFract="-0.00962322"
                           y3="-0.01848"
                           yFract="-0.00218957"
                           z3="8.62784"
                           zFract="0.38829163"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24590047"
                           y3="2.13402"
                           yFract="0.25284597"
                           z3="4.34598"
                           zFract="0.19558866"/>
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                           xFract="0.2431327"
                           y3="2.09858"
                           yFract="0.24864692"
                           z3="8.55192"
                           zFract="0.38487489"/>
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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="0.49660782"
                           y3="2.18001"
                           yFract="0.25829502"
                           z3="6.44838"
                           zFract="0.29020612"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74440047"
                           y3="0.05185"
                           yFract="0.00614336"
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                           zFract="0.28918812"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50094194"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75114336"
                           y3="2.00989"
                           yFract="0.23813863"
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                           xFract="0.74643128"
                           y3="2.19916"
                           yFract="0.26056398"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.00997038"
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                           yFract="0.74902133"
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                           zFract="0.28263861"/>
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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="2.09695"
                           xFract="0.24845379"
                           y3="4.2405"
                           yFract="0.50242891"
                           z3="6.27728"
                           zFract="0.28250585"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="-0.00236848"
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                           xFract="-0.00293365"
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                           xFract="0.2500"
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                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.23813981"
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                           yFract="0.74611967"
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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.129">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.24987678"
                           y3="6.39153"
                           yFract="0.75729028"
                           z3="10.06708"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.06798"
                           xFract="0.24502133"
                           y3="2.15672"
                           yFract="0.25553555"
                           z3="6.42513"
                           zFract="0.28915977"/>
                     <atom elementType="Ni"
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                           x3="6.29145"
                           xFract="0.74543246"
                           y3="2.13998"
                           yFract="0.25355213"
                           z3="6.42403"
                           zFract="0.28911026"/>
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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="0.0000"
                           yFract="0.0000"
                           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"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="0.01594"
                           xFract="0.00188863"
                           y3="6.32947"
                           yFract="0.7499372"
                           z3="4.21264"
                           zFract="0.18958776"/>
                     <atom elementType="Ni"
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                           x3="4.23722"
                           xFract="0.50204028"
                           y3="6.30432"
                           yFract="0.74695735"
                           z3="8.64718"
                           zFract="0.38916202"/>
                     <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="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="Mg"
                           id="a12"
                           x3="4.17342"
                           xFract="0.49448104"
                           y3="2.18495"
                           yFract="0.25888033"
                           z3="8.52649"
                           zFract="0.38373042"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="2.07178"
                           xFract="0.24547156"
                           y3="6.31363"
                           yFract="0.74806043"
                           z3="6.2519"
                           zFract="0.28136364"/>
                     <atom elementType="Mg"
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                           x3="6.2509"
                           xFract="0.74062796"
                           y3="4.26823"
                           yFract="0.50571445"
                           z3="8.4929"
                           zFract="0.38221872"/>
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                           id="a16"
                           x3="-0.02152"
                           xFract="-0.00254976"
                           y3="4.27797"
                           yFract="0.50686848"
                           z3="6.36509"
                           zFract="0.2864577"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="2.11655"
                           xFract="0.25077607"
                           y3="4.20494"
                           yFract="0.49821564"
                           z3="4.21598"
                           zFract="0.18973807"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00510071"
                           y3="2.15398"
                           yFract="0.2552109"
                           z3="8.47478"
                           zFract="0.38140324"/>
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                           xFract="0.48979028"
                           y3="4.2774"
                           yFract="0.50680095"
                           z3="6.44591"
                           zFract="0.29009496"/>
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                           x3="6.29519"
                           xFract="0.74587559"
                           y3="4.2233"
                           yFract="0.500391"
                           z3="4.22132"
                           zFract="0.1899784"/>
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                           xFract="0.24717654"
                           y3="4.16773"
                           yFract="0.49380687"
                           z3="8.71116"
                           zFract="0.3920414"/>
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                           xFract="0.7457891"
                           y3="6.33406"
                           yFract="0.75048104"
                           z3="6.3639"
                           zFract="0.28640414"/>
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                           xFract="0.50415995"
                           y3="6.29682"
                           yFract="0.74606872"
                           z3="4.26112"
                           zFract="0.19176958"/>
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                           id="a27"
                           x3="-0.15151"
                           xFract="-0.01795142"
                           y3="6.32715"
                           yFract="0.74966232"
                           z3="8.63503"
                           zFract="0.38861521"/>
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                           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="-0.03106"
                           xFract="-0.00368009"
                           y3="2.1211"
                           yFract="0.25131517"
                           z3="4.25678"
                           zFract="0.19157426"/>
                     <atom elementType="Cu"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           xFract="0.24995735"
                           y3="0.03458"
                           yFract="0.00409716"
                           z3="4.27603"
                           zFract="0.19244059"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74502725"
                           y3="0.03437"
                           yFract="0.00407227"
                           z3="8.56919"
                           zFract="0.38565212"/>
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                           xFract="-0.00478555"
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                           yFract="-0.0052737"
                           z3="6.41848"
                           zFract="0.28886049"/>
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                           xFract="0.24503791"
                           y3="0.06733"
                           yFract="0.00797749"
                           z3="8.58918"
                           zFract="0.38655176"/>
                     <atom elementType="Zn"
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         <module dictRef="cc:finalization" id="finalization">
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                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 0.002 0.006 0.004 0.014 -0.002 0.005 0.001 0.013 0.010 0.008 0.002 0.001 0.004 -0.002 0.002 -0.002 0.003 0.000 0.002 -0.002 -0.002 0.001 -0.001 0.007 0.002 0.000 0.007 -0.000 0.001 -0.003 0.002 0.007 -0.000 0.001 -0.002 -0.001 0.006 0.001 -0.000 0.002 -0.123 0.050 0.142 0.062 0.006 0.006 -0.032 -0.051 0.003 0.015 0.027 0.130 0.094 0.000 0.130 0.072 0.029 -0.087 0.004 0.054 0.133 -0.054 -0.024 0.141 -0.077 -0.054 -0.065 0.142 0.054 0.000 0.271 0.202 -0.080 0.000 -0.010 -0.030 0.019 0.079 -0.002 -0.064</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.276 1.452 1.298 1.338 1.536 1.385 -0.613 1.243 1.041 1.358 0.000 -0.000 0.002 -0.001 0.001 -0.001 0.001 0.000 0.001 -0.001 0.539 -0.496 -0.315 -0.325 0.237 -0.303 -0.396 -0.343 -0.434 -0.476 0.008 -0.002 -0.001 0.002 -0.004 -0.003 0.013 -0.007 -0.001 -0.008 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">0.001 1.282 1.463 1.307 1.358 1.533 1.394 -0.614 1.259 1.059 1.373 0.004 0.003 0.009 -0.003 0.005 -0.004 0.005 0.001 0.005 -0.003 0.532 -0.493 -0.317 -0.310 0.233 -0.298 -0.383 -0.343 -0.425 -0.476 0.010 0.014 -0.002 0.003 -0.008 -0.005 0.021 -0.001 -0.001 -0.001 -0.125 0.058 0.153 0.066 0.011 0.006 -0.033 -0.050 0.006 0.017 0.031 0.142 0.102 0.002 0.141 0.078 0.032 -0.091 0.007 0.058 0.141 -0.056 -0.022 0.150 -0.078 -0.057 -0.067 0.156 0.057 0.003 0.289 0.211 -0.078 0.003 -0.009 -0.031 0.021 0.089 -0.002 -0.063</array>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.236</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.210</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.001</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">10.447</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.59481995</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.58675127</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.59078561</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5974</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8859836E-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>
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                        z3="10.06708"
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                        x3="2.1100"
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.06798"
                        xFract="0.24502133"
                        y3="2.15672"
                        yFract="0.25553555"
                        z3="6.42513"
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                  <atom elementType="Ni"
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                        zFract="0.28911026"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="0.01594"
                        xFract="0.00188863"
                        y3="6.32947"
                        yFract="0.7499372"
                        z3="4.21264"
                        zFract="0.18958776"/>
                  <atom elementType="Ni"
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                        x3="4.23722"
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                        y3="6.30432"
                        yFract="0.74695735"
                        z3="8.64718"
                        zFract="0.38916202"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.1100"
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                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.17342"
                        xFract="0.49448104"
                        y3="2.18495"
                        yFract="0.25888033"
                        z3="8.52649"
                        zFract="0.38373042"/>
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                        id="a13"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a14"
                        x3="2.07178"
                        xFract="0.24547156"
                        y3="6.31363"
                        yFract="0.74806043"
                        z3="6.2519"
                        zFract="0.28136364"/>
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                        id="a15"
                        x3="6.2509"
                        xFract="0.74062796"
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                        z3="8.4929"
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                        x3="-0.02152"
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                        x3="2.08617"
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                        y3="6.29682"
                        yFract="0.74606872"
                        z3="4.26112"
                        zFract="0.19176958"/>
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                        x3="-0.15151"
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         </module>
      </module>
   </module>
</module>
