<?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="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.109789"
                        zFract="0.09495"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        id="a5"
                        x3="2.1100"
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                        y3="4.2200"
                        yFract="0.5000"
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                        zFract="0.37981999"/>
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                        xFract="0.7500"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="8.43960018"
                        zFract="0.37981999"/>
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                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
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                        zFract="0.09495"/>
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                        xFract="0.5000"
                        y3="6.3300"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
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                        id="a14"
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                        xFract="0.5000"
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                        xFract="0.2500"
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                        zFract="0.0000"/>
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                        xFract="0.5000"
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                        id="a20"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.109789"
                        zFract="0.09495"/>
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                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        y3="2.1100"
                        yFract="0.2500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
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                        yFract="0.5000"
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                        xFract="0.0000"
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                        y3="0.0000"
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                        z3="6.32958876"
                        zFract="0.28485998"/>
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                        id="a29"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="4.2198002"
                        zFract="0.18991"/>
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                        xFract="0.2500"
                        y3="2.1100"
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                        z3="6.32958876"
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                        xFract="0.7500"
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                  <bond atomRefs2="a37 a60" order="S"/>
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                  <bond atomRefs2="a38 a43" order="S"/>
                  <bond atomRefs2="a38 a48" order="S"/>
                  <bond atomRefs2="a38 a45" order="S"/>
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                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a61" order="S"/>
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                  <bond atomRefs2="a40 a71" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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                         dictRef="v:pseudopotential"
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                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
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                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
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                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
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                     <bond atomRefs2="a28 a55" order="S"/>
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                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a65" order="S"/>
                     <bond atomRefs2="a31 a79" order="S"/>
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                     <bond atomRefs2="a32 a42" order="S"/>
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                     <bond atomRefs2="a32 a49" order="S"/>
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                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a71" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a50" 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.3">
                  <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="2.09545"
                           xFract="0.24827607"
                           y3="6.31509"
                           yFract="0.74823341"
                           z3="9.4285"
                           zFract="0.42432493"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22379"
                           xFract="0.50044905"
                           y3="2.11055"
                           yFract="0.25006517"
                           z3="4.22702"
                           zFract="0.19023492"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33328"
                           xFract="0.75038863"
                           y3="4.22068"
                           yFract="0.50008057"
                           z3="4.2098"
                           zFract="0.18945995"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10652"
                           xFract="0.24958768"
                           y3="4.13824"
                           yFract="0.4903128"
                           z3="8.43302"
                           zFract="0.37952385"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.07255"
                           xFract="-0.00859597"
                           y3="6.32242"
                           yFract="0.7491019"
                           z3="8.43527"
                           zFract="0.37962511"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00564"
                           xFract="0.00066825"
                           y3="2.11453"
                           yFract="0.25053673"
                           z3="8.43321"
                           zFract="0.3795324"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33336"
                           xFract="0.7503981"
                           y3="6.33489"
                           yFract="0.75057938"
                           z3="6.31244"
                           zFract="0.28408821"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.29098"
                           xFract="0.50840995"
                           y3="6.32757"
                           yFract="0.74971209"
                           z3="8.3980"
                           zFract="0.37794779"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33825"
                           xFract="0.75097749"
                           y3="4.20915"
                           yFract="0.49871445"
                           z3="8.43168"
                           zFract="0.37946355"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32577"
                           xFract="0.74949882"
                           y3="2.10511"
                           yFract="0.24942062"
                           z3="6.3265"
                           zFract="0.28472097"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10565"
                           xFract="0.2494846"
                           y3="0.08949"
                           yFract="0.01060308"
                           z3="8.38978"
                           zFract="0.37757786"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21307"
                           xFract="0.49917891"
                           y3="4.20595"
                           yFract="0.49833531"
                           z3="6.32301"
                           zFract="0.28456391"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00333"
                           xFract="-0.00039455"
                           y3="2.11052"
                           yFract="0.25006161"
                           z3="4.22404"
                           zFract="0.19010081"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21464"
                           xFract="0.49936493"
                           y3="2.10973"
                           yFract="0.24996801"
                           z3="8.46211"
                           zFract="0.38083303"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="0.00028"
                           xFract="0.00003318"
                           y3="6.32935"
                           yFract="0.74992299"
                           z3="4.22104"
                           zFract="0.1899658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11116"
                           xFract="0.25013744"
                           y3="-0.0008"
                           yFract="-0.00009479"
                           z3="4.21858"
                           zFract="0.18985509"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21731"
                           xFract="0.49968128"
                           y3="0.00553"
                           yFract="0.00065521"
                           z3="6.33354"
                           zFract="0.2850378"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21936"
                           xFract="0.49992417"
                           y3="6.33281"
                           yFract="0.75033294"
                           z3="4.21961"
                           zFract="0.18990144"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11578"
                           xFract="0.25068483"
                           y3="2.10605"
                           yFract="0.24953199"
                           z3="6.34297"
                           zFract="0.2854622"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00061"
                           xFract="-0.00007227"
                           y3="4.21407"
                           yFract="0.49929739"
                           z3="6.33056"
                           zFract="0.28490369"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33067"
                           xFract="0.75007938"
                           y3="0.00156"
                           yFract="0.00018483"
                           z3="4.22285"
                           zFract="0.19004725"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00374"
                           xFract="0.00044313"
                           y3="0.00568"
                           yFract="0.00067299"
                           z3="6.32712"
                           zFract="0.28474887"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32982"
                           xFract="0.74997867"
                           y3="0.00746"
                           yFract="0.00088389"
                           z3="8.44312"
                           zFract="0.3799784"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11005"
                           xFract="0.25000592"
                           y3="6.33385"
                           yFract="0.75045616"
                           z3="6.24969"
                           zFract="0.28126418"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10533"
                           xFract="0.24944668"
                           y3="4.22157"
                           yFract="0.50018602"
                           z3="4.21104"
                           zFract="0.18951575"/>
                     <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="-0.01649"
                           xFract="-0.00195379"
                           y3="2.10623"
                           yFract="0.24955332"
                           z3="6.32548"
                           zFract="0.28467507"/>
                     <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="2.10697"
                           xFract="0.249641"
                           y3="-0.02853"
                           yFract="-0.00338033"
                           z3="6.36457"
                           zFract="0.28643429"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00098341"
                           y3="0.0048"
                           yFract="0.00056872"
                           z3="4.1998"
                           zFract="0.1890099"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00302607"
                           y3="-0.00343"
                           yFract="-0.0004064"
                           z3="8.46822"
                           zFract="0.38110801"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25322986"
                           y3="2.12379"
                           yFract="0.25163389"
                           z3="4.19801"
                           zFract="0.18892934"/>
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                           xFract="0.24740047"
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                           yFract="0.25024171"
                           z3="8.45125"
                           zFract="0.38034428"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50211137"
                           y3="2.13096"
                           yFract="0.25248341"
                           z3="6.26434"
                           zFract="0.28192349"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75046445"
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                           yFract="-0.00021445"
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                           zFract="0.28462601"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50104384"
                           y3="0.02964"
                           yFract="0.00351185"
                           z3="4.20586"
                           zFract="0.18928263"/>
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                           xFract="0.49605924"
                           y3="-0.02717"
                           yFract="-0.00321919"
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                           zFract="0.38192484"/>
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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="6.30253"
                           xFract="0.74674526"
                           y3="2.12342"
                           yFract="0.25159005"
                           z3="4.23314"
                           zFract="0.19051035"/>
                     <atom elementType="O"
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                           x3="6.35101"
                           xFract="0.75248934"
                           y3="2.11901"
                           yFract="0.25106754"
                           z3="8.44453"
                           zFract="0.38004185"/>
                     <atom elementType="O"
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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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                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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.5">
                  <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="2.08949"
                           xFract="0.24756991"
                           y3="6.30871"
                           yFract="0.74747749"
                           z3="9.47362"
                           zFract="0.42635554"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22535"
                           xFract="0.50063389"
                           y3="2.11147"
                           yFract="0.25017417"
                           z3="4.22811"
                           zFract="0.19028398"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33396"
                           xFract="0.75046919"
                           y3="4.22081"
                           yFract="0.50009597"
                           z3="4.20721"
                           zFract="0.18934338"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10616"
                           xFract="0.24954502"
                           y3="4.11661"
                           yFract="0.48775"
                           z3="8.42986"
                           zFract="0.37938164"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.09141"
                           xFract="-0.01083057"
                           y3="6.32038"
                           yFract="0.74886019"
                           z3="8.4332"
                           zFract="0.37953195"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00624"
                           xFract="0.00073934"
                           y3="2.11528"
                           yFract="0.25062559"
                           z3="8.43152"
                           zFract="0.37945635"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33402"
                           xFract="0.7504763"
                           y3="6.33578"
                           yFract="0.75068483"
                           z3="6.30679"
                           zFract="0.28383393"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.30809"
                           xFract="0.5104372"
                           y3="6.3276"
                           yFract="0.74971564"
                           z3="8.38663"
                           zFract="0.37743609"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34024"
                           xFract="0.75121327"
                           y3="4.20509"
                           yFract="0.49823341"
                           z3="8.42931"
                           zFract="0.37935689"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32427"
                           xFract="0.74932109"
                           y3="2.10401"
                           yFract="0.24929028"
                           z3="6.32584"
                           zFract="0.28469127"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10514"
                           xFract="0.24942417"
                           y3="0.11198"
                           yFract="0.01326777"
                           z3="8.37648"
                           zFract="0.3769793"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21105"
                           xFract="0.49893957"
                           y3="4.20225"
                           yFract="0.49789692"
                           z3="6.32169"
                           zFract="0.2845045"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00433"
                           xFract="-0.00051303"
                           y3="2.11075"
                           yFract="0.25008886"
                           z3="4.22507"
                           zFract="0.19014716"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2139"
                           xFract="0.49927725"
                           y3="2.10961"
                           yFract="0.24995379"
                           z3="8.46876"
                           zFract="0.38113231"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00003"
                           xFract="-0.00000355"
                           y3="6.32921"
                           yFract="0.7499064"
                           z3="4.22112"
                           zFract="0.1899694"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11154"
                           xFract="0.25018246"
                           y3="-0.00037"
                           yFract="-0.00004384"
                           z3="4.21853"
                           zFract="0.18985284"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.21595"
                           xFract="0.49952014"
                           y3="0.00709"
                           yFract="0.00084005"
                           z3="6.33584"
                           zFract="0.28514131"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21967"
                           xFract="0.4999609"
                           y3="6.3336"
                           yFract="0.75042654"
                           z3="4.22015"
                           zFract="0.18992574"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11814"
                           xFract="0.25096445"
                           y3="2.1050"
                           yFract="0.24940758"
                           z3="6.34577"
                           zFract="0.28558821"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00074"
                           xFract="-0.00008768"
                           y3="4.21239"
                           yFract="0.49909834"
                           z3="6.33112"
                           zFract="0.28492889"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33081"
                           xFract="0.75009597"
                           y3="0.00215"
                           yFract="0.00025474"
                           z3="4.2234"
                           zFract="0.19007201"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00503"
                           xFract="0.00059597"
                           y3="0.00721"
                           yFract="0.00085427"
                           z3="6.32687"
                           zFract="0.28473762"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32937"
                           xFract="0.74992536"
                           y3="0.01065"
                           yFract="0.00126185"
                           z3="8.4444"
                           zFract="0.380036"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11066"
                           xFract="0.2500782"
                           y3="6.33495"
                           yFract="0.75058649"
                           z3="6.23003"
                           zFract="0.28037939"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.10398"
                           xFract="0.24928673"
                           y3="4.22141"
                           yFract="0.50016706"
                           z3="4.20829"
                           zFract="0.18939199"/>
                     <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="-0.02123"
                           xFract="-0.0025154"
                           y3="2.10531"
                           yFract="0.24944431"
                           z3="6.32382"
                           zFract="0.28460036"/>
                     <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="2.10586"
                           xFract="0.24950948"
                           y3="-0.03765"
                           yFract="-0.0044609"
                           z3="6.37333"
                           zFract="0.28682853"/>
                     <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="-0.01057"
                           xFract="-0.00125237"
                           y3="0.00656"
                           yFract="0.00077725"
                           z3="4.19382"
                           zFract="0.18874077"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03172"
                           xFract="0.00375829"
                           y3="-0.0040"
                           yFract="-0.00047393"
                           z3="8.47682"
                           zFract="0.38149505"/>
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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="0.25427607"
                           y3="2.12785"
                           yFract="0.25211493"
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                           zFract="0.18861971"/>
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                           xFract="0.24657701"
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                           yFract="0.25042773"
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                           zFract="0.38053285"/>
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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="0.50268483"
                           y3="2.13681"
                           yFract="0.25317654"
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                           zFract="0.28103195"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.75061019"
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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.6">
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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="0.24649526"
                           y3="6.2991"
                           yFract="0.74633886"
                           z3="9.5251"
                           zFract="0.42867237"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           x3="4.22773"
                           xFract="0.50091588"
                           y3="2.11262"
                           yFract="0.25031043"
                           z3="4.23041"
                           zFract="0.19038749"/>
                     <atom elementType="Ni"
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                           x3="6.33522"
                           xFract="0.75061848"
                           y3="4.22106"
                           yFract="0.50012559"
                           z3="4.20275"
                           zFract="0.18914266"/>
                     <atom elementType="Ni"
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                           x3="2.10524"
                           xFract="0.24943602"
                           y3="4.0796"
                           yFract="0.48336493"
                           z3="8.42522"
                           zFract="0.37917282"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.12385"
                           xFract="-0.01467417"
                           y3="6.31691"
                           yFract="0.74844905"
                           z3="8.43015"
                           zFract="0.37939469"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00774"
                           xFract="0.00091706"
                           y3="2.11681"
                           yFract="0.25080687"
                           z3="8.42862"
                           zFract="0.37932583"/>
                     <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="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33529"
                           xFract="0.75062678"
                           y3="6.33751"
                           yFract="0.75088981"
                           z3="6.29772"
                           zFract="0.28342574"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.33826"
                           xFract="0.51401185"
                           y3="6.3273"
                           yFract="0.74968009"
                           z3="8.36737"
                           zFract="0.37656931"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34376"
                           xFract="0.75163033"
                           y3="4.19878"
                           yFract="0.49748578"
                           z3="8.42539"
                           zFract="0.37918047"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3219"
                           xFract="0.74904028"
                           y3="2.10201"
                           yFract="0.24905332"
                           z3="6.32464"
                           zFract="0.28463726"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10391"
                           xFract="0.24927844"
                           y3="0.15109"
                           yFract="0.01790166"
                           z3="8.35379"
                           zFract="0.37595815"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="4.2077"
                           xFract="0.49854265"
                           y3="4.19592"
                           yFract="0.49714692"
                           z3="6.31921"
                           zFract="0.28439289"/>
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                           id="a22"
                           x3="-0.00597"
                           xFract="-0.00070735"
                           y3="2.11109"
                           yFract="0.25012915"
                           z3="4.22689"
                           zFract="0.19022907"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.21227"
                           xFract="0.49908412"
                           y3="2.10942"
                           yFract="0.24993128"
                           z3="8.47976"
                           zFract="0.38162736"/>
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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="a26"
                           x3="-0.00035"
                           xFract="-0.00004147"
                           y3="6.32894"
                           yFract="0.74987441"
                           z3="4.22139"
                           zFract="0.18998155"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11214"
                           xFract="0.25025355"
                           y3="0.00003"
                           yFract="0.00000355"
                           z3="4.21829"
                           zFract="0.18984203"/>
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                           id="a28"
                           x3="4.21396"
                           xFract="0.49928436"
                           y3="0.00971"
                           yFract="0.00115047"
                           z3="6.33909"
                           zFract="0.28528758"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21993"
                           xFract="0.49999171"
                           y3="6.33493"
                           yFract="0.75058412"
                           z3="4.22076"
                           zFract="0.1899532"/>
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                           id="a30"
                           x3="2.12173"
                           xFract="0.25138981"
                           y3="2.1032"
                           yFract="0.24919431"
                           z3="6.35096"
                           zFract="0.28582178"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00011611"
                           y3="4.20956"
                           yFract="0.49876303"
                           z3="6.33192"
                           zFract="0.2849649"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75012678"
                           y3="0.00306"
                           yFract="0.00036256"
                           z3="4.22447"
                           zFract="0.19012016"/>
                     <atom elementType="Zn"
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                           xFract="0.00083768"
                           y3="0.00981"
                           yFract="0.00116232"
                           z3="6.32622"
                           zFract="0.28470837"/>
                     <atom elementType="Zn"
                           id="a39"
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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.8">
                  <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="2.07227"
                           xFract="0.24552962"
                           y3="6.2912"
                           yFract="0.74540284"
                           z3="9.55446"
                           zFract="0.4299937"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23349"
                           xFract="0.50159834"
                           y3="2.12006"
                           yFract="0.25119194"
                           z3="4.21959"
                           zFract="0.18990054"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33379"
                           xFract="0.75044905"
                           y3="4.22068"
                           yFract="0.50008057"
                           z3="4.20158"
                           zFract="0.18909001"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1114"
                           xFract="0.25016588"
                           y3="4.06922"
                           yFract="0.48213507"
                           z3="8.4137"
                           zFract="0.37865437"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.13127"
                           xFract="-0.01555332"
                           y3="6.31615"
                           yFract="0.748359"
                           z3="8.42313"
                           zFract="0.37907876"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.00079"
                           xFract="0.0000936"
                           y3="2.11329"
                           yFract="0.25038981"
                           z3="8.42848"
                           zFract="0.37931953"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33431"
                           xFract="0.75051066"
                           y3="6.33422"
                           yFract="0.7505"
                           z3="6.28423"
                           zFract="0.28281863"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.33495"
                           xFract="0.51361967"
                           y3="6.33273"
                           yFract="0.75032346"
                           z3="8.36149"
                           zFract="0.37630468"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34373"
                           xFract="0.75162678"
                           y3="4.18654"
                           yFract="0.49603555"
                           z3="8.42233"
                           zFract="0.37904275"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31856"
                           xFract="0.74864455"
                           y3="2.10288"
                           yFract="0.2491564"
                           z3="6.32604"
                           zFract="0.28470027"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10846"
                           xFract="0.24981754"
                           y3="0.15365"
                           yFract="0.01820498"
                           z3="8.34967"
                           zFract="0.37577273"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20467"
                           xFract="0.49818365"
                           y3="4.19572"
                           yFract="0.49712322"
                           z3="6.32225"
                           zFract="0.2845297"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00768"
                           xFract="-0.00090995"
                           y3="2.11198"
                           yFract="0.2502346"
                           z3="4.22703"
                           zFract="0.19023537"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.21772"
                           xFract="0.49972986"
                           y3="2.10948"
                           yFract="0.24993839"
                           z3="8.49385"
                           zFract="0.38226148"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00384"
                           xFract="-0.00045498"
                           y3="6.32908"
                           yFract="0.749891"
                           z3="4.21983"
                           zFract="0.18991134"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11316"
                           xFract="0.25037441"
                           y3="0.00583"
                           yFract="0.00069076"
                           z3="4.22045"
                           zFract="0.18993924"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.20734"
                           xFract="0.4985"
                           y3="0.01145"
                           yFract="0.00135664"
                           z3="6.35128"
                           zFract="0.28583618"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22422"
                           xFract="0.5005"
                           y3="6.33591"
                           yFract="0.75070024"
                           z3="4.22565"
                           zFract="0.19017327"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13062"
                           xFract="0.25244313"
                           y3="2.10309"
                           yFract="0.24918128"
                           z3="6.34646"
                           zFract="0.28561926"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="-0.00011"
                           xFract="-0.00001303"
                           y3="4.20828"
                           yFract="0.49861137"
                           z3="6.33567"
                           zFract="0.28513366"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33086"
                           xFract="0.7501019"
                           y3="0.00481"
                           yFract="0.00056991"
                           z3="4.22249"
                           zFract="0.19003105"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01099"
                           xFract="0.00130213"
                           y3="0.01007"
                           yFract="0.00119313"
                           z3="6.32976"
                           zFract="0.28486769"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.32517"
                           xFract="0.74942773"
                           y3="0.02775"
                           yFract="0.00328791"
                           z3="8.45143"
                           zFract="0.38035239"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.1172"
                           xFract="0.25085308"
                           y3="6.33852"
                           yFract="0.75100948"
                           z3="6.18716"
                           zFract="0.27845005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09925"
                           xFract="0.2487263"
                           y3="4.21605"
                           yFract="0.49953199"
                           z3="4.19897"
                           zFract="0.18897255"/>
                     <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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                           x3="-0.03599"
                           xFract="-0.00426422"
                           y3="2.10323"
                           yFract="0.24919787"
                           z3="6.31446"
                           zFract="0.28417912"/>
                     <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="2.10249"
                           xFract="0.24911019"
                           y3="-0.06902"
                           yFract="-0.00817773"
                           z3="6.38553"
                           zFract="0.28737759"/>
                     <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="-0.01784"
                           xFract="-0.00211374"
                           y3="0.01531"
                           yFract="0.00181398"
                           z3="4.1738"
                           zFract="0.18783978"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.04126"
                           xFract="0.00488863"
                           y3="-0.00037"
                           yFract="-0.00004384"
                           z3="8.50608"
                           zFract="0.38281188"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.1829"
                           xFract="0.25863744"
                           y3="2.14195"
                           yFract="0.25378555"
                           z3="4.16484"
                           zFract="0.18743654"/>
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                           x3="2.0530"
                           xFract="0.24324645"
                           y3="2.12434"
                           yFract="0.25169905"
                           z3="8.47569"
                           zFract="0.38144419"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a61" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
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                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a51" order="S"/>
                     <bond atomRefs2="a30 a53" 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 a42" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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.10">
                  <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="2.05542"
                           xFract="0.24353318"
                           y3="6.27485"
                           yFract="0.74346564"
                           z3="9.61522"
                           zFract="0.43272817"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24543"
                           xFract="0.50301303"
                           y3="2.13545"
                           yFract="0.2530154"
                           z3="4.1972"
                           zFract="0.18889289"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33083"
                           xFract="0.75009834"
                           y3="4.21988"
                           yFract="0.49998578"
                           z3="4.19916"
                           zFract="0.1889811"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12416"
                           xFract="0.25167773"
                           y3="4.04773"
                           yFract="0.47958886"
                           z3="8.38986"
                           zFract="0.37758146"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.14662"
                           xFract="-0.01737204"
                           y3="6.31459"
                           yFract="0.74817417"
                           z3="8.40859"
                           zFract="0.37842439"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0136"
                           xFract="-0.00161137"
                           y3="2.10601"
                           yFract="0.24952725"
                           z3="8.42821"
                           zFract="0.37930738"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33229"
                           xFract="0.75027133"
                           y3="6.32743"
                           yFract="0.7496955"
                           z3="6.25631"
                           zFract="0.28156211"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.32808"
                           xFract="0.51280569"
                           y3="6.34397"
                           yFract="0.75165521"
                           z3="8.34932"
                           zFract="0.37575698"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34367"
                           xFract="0.75161967"
                           y3="4.16121"
                           yFract="0.49303436"
                           z3="8.41598"
                           zFract="0.37875698"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31165"
                           xFract="0.74782583"
                           y3="2.10466"
                           yFract="0.2493673"
                           z3="6.32895"
                           zFract="0.28483123"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11786"
                           xFract="0.25093128"
                           y3="0.15894"
                           yFract="0.01883175"
                           z3="8.34114"
                           zFract="0.37538884"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.1984"
                           xFract="0.49744076"
                           y3="4.1953"
                           yFract="0.49707346"
                           z3="6.32854"
                           zFract="0.28481278"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01121"
                           xFract="-0.0013282"
                           y3="2.1138"
                           yFract="0.25045024"
                           z3="4.22733"
                           zFract="0.19024887"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22898"
                           xFract="0.50106398"
                           y3="2.1096"
                           yFract="0.24995261"
                           z3="8.52302"
                           zFract="0.38357426"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01105"
                           xFract="-0.00130924"
                           y3="6.32937"
                           yFract="0.74992536"
                           z3="4.2166"
                           zFract="0.18976598"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11525"
                           xFract="0.25062204"
                           y3="0.01783"
                           yFract="0.00211256"
                           z3="4.22493"
                           zFract="0.19014086"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19364"
                           xFract="0.49687678"
                           y3="0.01505"
                           yFract="0.00178318"
                           z3="6.37649"
                           zFract="0.28697075"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23308"
                           xFract="0.50154976"
                           y3="6.33793"
                           yFract="0.75093957"
                           z3="4.23577"
                           zFract="0.19062871"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.14899"
                           xFract="0.25461967"
                           y3="2.10287"
                           yFract="0.24915521"
                           z3="6.33717"
                           zFract="0.28520117"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0017"
                           xFract="0.00020142"
                           y3="4.20563"
                           yFract="0.49829739"
                           z3="6.34344"
                           zFract="0.28548335"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.33044"
                           xFract="0.75005213"
                           y3="0.00842"
                           yFract="0.00099763"
                           z3="4.21839"
                           zFract="0.18984653"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01912"
                           xFract="0.0022654"
                           y3="0.01061"
                           yFract="0.00125711"
                           z3="6.33708"
                           zFract="0.28519712"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.31763"
                           xFract="0.74853436"
                           y3="0.05319"
                           yFract="0.00630213"
                           z3="8.46181"
                           zFract="0.38081953"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12923"
                           xFract="0.25227844"
                           y3="6.34212"
                           yFract="0.75143602"
                           z3="6.16974"
                           zFract="0.27766607"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.09412"
                           xFract="0.24811848"
                           y3="4.20489"
                           yFract="0.49820972"
                           z3="4.18894"
                           zFract="0.18852115"/>
                     <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="-0.05017"
                           xFract="-0.00594431"
                           y3="2.10227"
                           yFract="0.24908412"
                           z3="6.30034"
                           zFract="0.28354365"/>
                     <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="2.09909"
                           xFract="0.24870735"
                           y3="-0.10338"
                           yFract="-0.01224882"
                           z3="6.37919"
                           zFract="0.28709226"/>
                     <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="-0.02495"
                           xFract="-0.00295616"
                           y3="0.02775"
                           yFract="0.00328791"
                           z3="4.15278"
                           zFract="0.18689379"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.03849"
                           xFract="0.00456043"
                           y3="0.00954"
                           yFract="0.00113033"
                           z3="8.53733"
                           zFract="0.38421827"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26417062"
                           y3="2.15718"
                           yFract="0.25559005"
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                           zFract="0.1860297"/>
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                           xFract="0.23911848"
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                           yFract="0.25380569"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           y3="2.16413"
                           yFract="0.25641351"
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                           xFract="0.7500"
                           y3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.01498104"
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                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.73590521"
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                           yFract="0.25550237"
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                           xFract="0.75924882"
                           y3="2.12318"
                           yFract="0.25156161"
                           z3="8.44975"
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                           xFract="0.0000"
                           y3="6.3300"
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                           zFract="0.09495005"/>
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                           xFract="-0.00172393"
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                           yFract="0.75064929"
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                           zFract="0.28670792"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.14168"
                           xFract="0.25375355"
                           y3="4.31364"
                           yFract="0.51109479"
                           z3="6.36617"
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                           xFract="0.0000"
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                           xFract="-0.00488389"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.11">
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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="6.26753"
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                           yFract="0.49981398"
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                           yFract="0.48038033"
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                           y3="2.1100"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.32489"
                           yFract="0.74939455"
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                           y3="6.34697"
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                           xFract="0.75159953"
                           y3="4.15941"
                           yFract="0.49282109"
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                           y3="4.2200"
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                           y3="2.10464"
                           yFract="0.24936493"
                           z3="6.32884"
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                           y3="0.15158"
                           yFract="0.01795972"
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                           y3="2.1100"
                           yFract="0.2500"
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                           y3="4.19509"
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                           yFract="0.25048697"
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                           xFract="0.7500"
                           y3="2.1100"
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                           y3="2.11022"
                           yFract="0.25002607"
                           z3="8.53319"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           yFract="0.74992417"
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                           yFract="0.00251185"
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                           zFract="0.19017732"/>
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                           y3="0.01773"
                           yFract="0.00210071"
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                           xFract="0.50169431"
                           y3="6.33899"
                           yFract="0.75106517"
                           z3="4.23602"
                           zFract="0.19063996"/>
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                           y3="2.10335"
                           yFract="0.24921209"
                           z3="6.3333"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <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="2.04497"
                           xFract="0.24229502"
                           y3="6.26354"
                           yFract="0.74212559"
                           z3="9.6736"
                           zFract="0.43535554"/>
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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="4.24942"
                           xFract="0.50348578"
                           y3="2.13802"
                           yFract="0.25331991"
                           z3="4.17569"
                           zFract="0.18792484"/>
                     <atom elementType="Ni"
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                           x3="6.3284"
                           xFract="0.74981043"
                           y3="4.21764"
                           yFract="0.49972038"
                           z3="4.20089"
                           zFract="0.18905896"/>
                     <atom elementType="Ni"
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                           x3="2.12946"
                           xFract="0.25230569"
                           y3="4.05805"
                           yFract="0.48081161"
                           z3="8.38442"
                           zFract="0.37733663"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="-0.13758"
                           xFract="-0.01630095"
                           y3="6.31546"
                           yFract="0.74827725"
                           z3="8.40711"
                           zFract="0.37835779"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01449"
                           xFract="-0.00171682"
                           y3="2.10285"
                           yFract="0.24915284"
                           z3="8.43352"
                           zFract="0.37954635"/>
                     <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"/>
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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33204"
                           xFract="0.75024171"
                           y3="6.32351"
                           yFract="0.74923104"
                           z3="6.25255"
                           zFract="0.28139289"/>
                     <atom elementType="Mg"
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                           x3="4.31623"
                           xFract="0.51140166"
                           y3="6.3486"
                           yFract="0.75220379"
                           z3="8.35654"
                           zFract="0.37608191"/>
                     <atom elementType="Mg"
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                           x3="6.34341"
                           xFract="0.75158886"
                           y3="4.15843"
                           yFract="0.49270498"
                           z3="8.41762"
                           zFract="0.37883078"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.30974"
                           xFract="0.74759953"
                           y3="2.10462"
                           yFract="0.24936256"
                           z3="6.32878"
                           zFract="0.28482358"/>
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                           xFract="0.25129621"
                           y3="0.14757"
                           yFract="0.0174846"
                           z3="8.35466"
                           zFract="0.3759973"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49750118"
                           y3="4.19497"
                           yFract="0.49703436"
                           z3="6.33095"
                           zFract="0.28492124"/>
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                           y3="2.11428"
                           yFract="0.25050711"
                           z3="4.22647"
                           zFract="0.19021017"/>
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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="0.50150829"
                           y3="2.11055"
                           yFract="0.25006517"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           yFract="0.74992417"
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                           zFract="0.18970342"/>
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                           xFract="0.25077251"
                           y3="0.02304"
                           yFract="0.00272986"
                           z3="4.22618"
                           zFract="0.19019712"/>
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                           xFract="0.4965782"
                           y3="0.0192"
                           yFract="0.00227488"
                           z3="6.3880"
                           zFract="0.28748875"/>
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                           xFract="0.50177251"
                           y3="6.33957"
                           yFract="0.75113389"
                           z3="4.23617"
                           zFract="0.19064671"/>
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                           xFract="0.25572156"
                           y3="2.10362"
                           yFract="0.24924408"
                           z3="6.33119"
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                           xFract="0.7500"
                           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="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <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="2.04133"
                           xFract="0.24186374"
                           y3="6.26055"
                           yFract="0.74177133"
                           z3="9.68722"
                           zFract="0.4359685"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.25049"
                           xFract="0.50361256"
                           y3="2.13766"
                           yFract="0.25327725"
                           z3="4.1602"
                           zFract="0.18722772"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32675"
                           xFract="0.74961493"
                           y3="4.21572"
                           yFract="0.49949289"
                           z3="4.20306"
                           zFract="0.18915662"/>
                     <atom elementType="Ni"
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                           x3="2.13147"
                           xFract="0.25254384"
                           y3="4.06915"
                           yFract="0.48212678"
                           z3="8.38434"
                           zFract="0.37733303"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.12738"
                           xFract="-0.01509242"
                           y3="6.31669"
                           yFract="0.74842299"
                           z3="8.4090"
                           zFract="0.37844284"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01196"
                           xFract="-0.00141706"
                           y3="2.10132"
                           yFract="0.24897156"
                           z3="8.43935"
                           zFract="0.37980873"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33229"
                           xFract="0.75027133"
                           y3="6.32121"
                           yFract="0.74895853"
                           z3="6.25474"
                           zFract="0.28149145"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.30728"
                           xFract="0.51034123"
                           y3="6.35095"
                           yFract="0.75248223"
                           z3="8.36494"
                           zFract="0.37645995"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34359"
                           xFract="0.75161019"
                           y3="4.16095"
                           yFract="0.49300355"
                           z3="8.42066"
                           zFract="0.3789676"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30894"
                           xFract="0.74750474"
                           y3="2.10398"
                           yFract="0.24928673"
                           z3="6.32797"
                           zFract="0.28478713"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1217"
                           xFract="0.25138626"
                           y3="0.13675"
                           yFract="0.01620261"
                           z3="8.36892"
                           zFract="0.37663906"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20077"
                           xFract="0.49772156"
                           y3="4.19392"
                           yFract="0.49690995"
                           z3="6.33147"
                           zFract="0.28494464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01501"
                           xFract="-0.00177844"
                           y3="2.11432"
                           yFract="0.25051185"
                           z3="4.22552"
                           zFract="0.19016742"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23384"
                           xFract="0.50163981"
                           y3="2.11145"
                           yFract="0.2501718"
                           z3="8.54964"
                           zFract="0.38477228"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01057"
                           xFract="-0.00125237"
                           y3="6.32926"
                           yFract="0.74991232"
                           z3="4.21443"
                           zFract="0.18966832"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11728"
                           xFract="0.25086256"
                           y3="0.02575"
                           yFract="0.00305095"
                           z3="4.22661"
                           zFract="0.19021647"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19148"
                           xFract="0.49662085"
                           y3="0.02316"
                           yFract="0.00274408"
                           z3="6.39452"
                           zFract="0.28778218"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23492"
                           xFract="0.50176777"
                           y3="6.34103"
                           yFract="0.75130687"
                           z3="4.23398"
                           zFract="0.19054815"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.16406"
                           xFract="0.25640521"
                           y3="2.10405"
                           yFract="0.24929502"
                           z3="6.32765"
                           zFract="0.28477273"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00353"
                           xFract="0.00041825"
                           y3="4.20603"
                           yFract="0.49834479"
                           z3="6.35439"
                           zFract="0.28597615"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32726"
                           xFract="0.74967536"
                           y3="0.01472"
                           yFract="0.00174408"
                           z3="4.21868"
                           zFract="0.18985959"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01549"
                           xFract="0.00183531"
                           y3="0.00922"
                           yFract="0.00109242"
                           z3="6.34602"
                           zFract="0.28559946"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.31279"
                           xFract="0.7479609"
                           y3="0.05706"
                           yFract="0.00676066"
                           z3="8.47175"
                           zFract="0.38126688"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13266"
                           xFract="0.25268483"
                           y3="6.33547"
                           yFract="0.7506481"
                           z3="6.16191"
                           zFract="0.27731368"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08798"
                           xFract="0.247391"
                           y3="4.19959"
                           yFract="0.49758175"
                           z3="4.18661"
                           zFract="0.18841629"/>
                     <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="-0.04616"
                           xFract="-0.00546919"
                           y3="2.09906"
                           yFract="0.24870379"
                           z3="6.2821"
                           zFract="0.28272277"/>
                     <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="2.10261"
                           xFract="0.24912441"
                           y3="-0.12383"
                           yFract="-0.0146718"
                           z3="6.37053"
                           zFract="0.28670252"/>
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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="-0.00323934"
                           y3="0.04227"
                           yFract="0.00500829"
                           z3="4.14864"
                           zFract="0.18670747"/>
                     <atom elementType="O"
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                           xFract="0.00324171"
                           y3="0.02766"
                           yFract="0.00327725"
                           z3="8.54954"
                           zFract="0.38476778"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a20 a74" order="S"/>
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                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a53" 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 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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.15">
                  <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="2.03479"
                           xFract="0.24108886"
                           y3="6.25519"
                           yFract="0.74113626"
                           z3="9.71167"
                           zFract="0.43706886"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.25241"
                           xFract="0.50384005"
                           y3="2.13702"
                           yFract="0.25320142"
                           z3="4.13239"
                           zFract="0.18597615"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3238"
                           xFract="0.7492654"
                           y3="4.21229"
                           yFract="0.49908649"
                           z3="4.20695"
                           zFract="0.18933168"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.13509"
                           xFract="0.25297275"
                           y3="4.08906"
                           yFract="0.48448578"
                           z3="8.38418"
                           zFract="0.37732583"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10907"
                           xFract="-0.01292299"
                           y3="6.3189"
                           yFract="0.74868483"
                           z3="8.41241"
                           zFract="0.37859631"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00743"
                           xFract="-0.00088033"
                           y3="2.09858"
                           yFract="0.24864692"
                           z3="8.44981"
                           zFract="0.38027948"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33274"
                           xFract="0.75032464"
                           y3="6.31708"
                           yFract="0.74846919"
                           z3="6.25866"
                           zFract="0.28166787"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.29122"
                           xFract="0.50843839"
                           y3="6.35518"
                           yFract="0.75298341"
                           z3="8.38002"
                           zFract="0.37713861"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3439"
                           xFract="0.75164692"
                           y3="4.16546"
                           yFract="0.49353791"
                           z3="8.42612"
                           zFract="0.37921332"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3075"
                           xFract="0.74733412"
                           y3="2.10282"
                           yFract="0.24914929"
                           z3="6.32652"
                           zFract="0.28472187"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.12307"
                           xFract="0.25154858"
                           y3="0.11732"
                           yFract="0.01390047"
                           z3="8.39451"
                           zFract="0.37779073"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20411"
                           xFract="0.4981173"
                           y3="4.19205"
                           yFract="0.49668839"
                           z3="6.3324"
                           zFract="0.2849865"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01779"
                           xFract="-0.00210782"
                           y3="2.11441"
                           yFract="0.25052251"
                           z3="4.22382"
                           zFract="0.19009091"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23583"
                           xFract="0.50187559"
                           y3="2.11305"
                           yFract="0.25036137"
                           z3="8.56921"
                           zFract="0.38565302"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00872"
                           xFract="-0.00103318"
                           y3="6.32907"
                           yFract="0.74988981"
                           z3="4.21304"
                           zFract="0.18960576"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11864"
                           xFract="0.2510237"
                           y3="0.03062"
                           yFract="0.00362796"
                           z3="4.22738"
                           zFract="0.19025113"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19213"
                           xFract="0.49669787"
                           y3="0.03028"
                           yFract="0.00358768"
                           z3="6.40623"
                           zFract="0.28830918"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23485"
                           xFract="0.50175948"
                           y3="6.34365"
                           yFract="0.7516173"
                           z3="4.23005"
                           zFract="0.19037129"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.17442"
                           xFract="0.2576327"
                           y3="2.10482"
                           yFract="0.24938626"
                           z3="6.32128"
                           zFract="0.28448605"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00473"
                           xFract="0.00056043"
                           y3="4.20659"
                           yFract="0.49841114"
                           z3="6.36306"
                           zFract="0.28636634"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32443"
                           xFract="0.74934005"
                           y3="0.01969"
                           yFract="0.00233294"
                           z3="4.22004"
                           zFract="0.18992079"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01074"
                           xFract="0.00127251"
                           y3="0.00801"
                           yFract="0.00094905"
                           z3="6.35298"
                           zFract="0.28591269"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.31002"
                           xFract="0.7476327"
                           y3="0.05541"
                           yFract="0.00656517"
                           z3="8.47908"
                           zFract="0.38159676"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.13341"
                           xFract="0.2527737"
                           y3="6.32917"
                           yFract="0.74990166"
                           z3="6.15664"
                           zFract="0.27707651"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08315"
                           xFract="0.24681872"
                           y3="4.19684"
                           yFract="0.49725592"
                           z3="4.18631"
                           zFract="0.18840279"/>
                     <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="-0.03939"
                           xFract="-0.00466706"
                           y3="2.09615"
                           yFract="0.248359"
                           z3="6.26763"
                           zFract="0.28207156"/>
                     <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="2.10651"
                           xFract="0.24958649"
                           y3="-0.13627"
                           yFract="-0.01614573"
                           z3="6.36543"
                           zFract="0.286473"/>
                     <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="-0.02814"
                           xFract="-0.00333412"
                           y3="0.0536"
                           yFract="0.00635071"
                           z3="4.14887"
                           zFract="0.18671782"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.01818"
                           xFract="0.00215403"
                           y3="0.04235"
                           yFract="0.00501777"
                           z3="8.5553"
                           zFract="0.385027"/>
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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="0.27172749"
                           y3="2.17317"
                           yFract="0.2574846"
                           z3="4.09911"
                           zFract="0.1844784"/>
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                           xFract="0.23196327"
                           y3="2.11619"
                           yFract="0.25073341"
                           z3="8.52909"
                           zFract="0.38384743"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50131991"
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                           yFract="0.2566019"
                           z3="6.04191"
                           zFract="0.27191314"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74962204"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50355806"
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                           yFract="0.02300118"
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                           xFract="0.49800355"
                           y3="0.04196"
                           yFract="0.00497156"
                           z3="8.63957"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.73164455"
                           y3="2.16592"
                           yFract="0.25662559"
                           z3="4.26347"
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                           xFract="0.76259479"
                           y3="2.11603"
                           yFract="0.25071445"
                           z3="8.44464"
                           zFract="0.3800468"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00281991"
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                           yFract="0.75104028"
                           z3="6.38087"
                           zFract="0.28716787"/>
                     <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="2.12991"
                           xFract="0.252359"
                           y3="4.35115"
                           yFract="0.5155391"
                           z3="6.37176"
                           zFract="0.28675788"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="9.72611"
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                           yFract="0.48432938"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           yFract="0.74848341"
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                           yFract="0.49401303"
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                           zFract="0.0000"/>
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                           y3="2.10158"
                           yFract="0.24900237"
                           z3="6.32634"
                           zFract="0.28471377"/>
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                           y3="0.11421"
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                           y3="2.1100"
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                           y3="2.11338"
                           yFract="0.25040047"
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                           zFract="0.19026868"/>
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                           y3="0.03353"
                           yFract="0.00397275"
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                           y3="6.34487"
                           yFract="0.75176185"
                           z3="4.22581"
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                           y3="2.10365"
                           yFract="0.24924763"
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                           xFract="0.7500"
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                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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.17">
                  <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="2.0275"
                           xFract="0.24022512"
                           y3="6.24793"
                           yFract="0.74027607"
                           z3="9.75905"
                           zFract="0.43920117"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24846"
                           xFract="0.50337204"
                           y3="2.1420"
                           yFract="0.25379147"
                           z3="4.13916"
                           zFract="0.18628083"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32394"
                           xFract="0.74928199"
                           y3="4.2127"
                           yFract="0.49913507"
                           z3="4.21124"
                           zFract="0.18952475"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12607"
                           xFract="0.25190403"
                           y3="4.08473"
                           yFract="0.48397275"
                           z3="8.39985"
                           zFract="0.37803105"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10179"
                           xFract="-0.01206043"
                           y3="6.32199"
                           yFract="0.74905095"
                           z3="8.4283"
                           zFract="0.37931143"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0001"
                           xFract="-0.00001185"
                           y3="2.1003"
                           yFract="0.24885071"
                           z3="8.46574"
                           zFract="0.3809964"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33417"
                           xFract="0.75049408"
                           y3="6.31747"
                           yFract="0.7485154"
                           z3="6.27608"
                           zFract="0.28245185"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.28684"
                           xFract="0.50791943"
                           y3="6.35576"
                           yFract="0.75305213"
                           z3="8.39127"
                           zFract="0.37764491"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34871"
                           xFract="0.75221682"
                           y3="4.1786"
                           yFract="0.49509479"
                           z3="8.43543"
                           zFract="0.37963231"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30616"
                           xFract="0.74717536"
                           y3="2.09874"
                           yFract="0.24866588"
                           z3="6.32593"
                           zFract="0.28469532"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11704"
                           xFract="0.25083412"
                           y3="0.1071"
                           yFract="0.01268957"
                           z3="8.41945"
                           zFract="0.37891314"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.21066"
                           xFract="0.49889336"
                           y3="4.1842"
                           yFract="0.49575829"
                           z3="6.32432"
                           zFract="0.28462286"/>
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                           id="a22"
                           x3="-0.0187"
                           xFract="-0.00221564"
                           y3="2.11289"
                           yFract="0.25034242"
                           z3="4.22041"
                           zFract="0.18993744"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.23108"
                           xFract="0.5013128"
                           y3="2.11414"
                           yFract="0.25049052"
                           z3="8.58983"
                           zFract="0.38658101"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00049289"
                           y3="6.32864"
                           yFract="0.74983886"
                           z3="4.2122"
                           zFract="0.18956796"/>
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                           id="a27"
                           x3="2.11802"
                           xFract="0.25095024"
                           y3="0.03081"
                           yFract="0.00365047"
                           z3="4.22866"
                           zFract="0.19030873"/>
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                           id="a28"
                           x3="4.19808"
                           xFract="0.49740284"
                           y3="0.04094"
                           yFract="0.00485071"
                           z3="6.41048"
                           zFract="0.28850045"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23109"
                           xFract="0.50131398"
                           y3="6.34765"
                           yFract="0.75209123"
                           z3="4.21614"
                           zFract="0.18974527"/>
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                           id="a30"
                           x3="2.17776"
                           xFract="0.25802844"
                           y3="2.10099"
                           yFract="0.24893246"
                           z3="6.32459"
                           zFract="0.28463501"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           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"/>
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                           x3="0.0038"
                           xFract="0.00045024"
                           y3="4.20417"
                           yFract="0.49812441"
                           z3="6.37354"
                           zFract="0.28683798"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.74896919"
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                           yFract="0.0025154"
                           z3="4.22724"
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                           y3="0.00811"
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                           y3="6.33043"
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                           z3="6.14739"
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                           y3="4.19625"
                           yFract="0.49718602"
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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.18">
                  <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="2.02779"
                           xFract="0.24025948"
                           y3="6.24864"
                           yFract="0.74036019"
                           z3="9.7603"
                           zFract="0.43925743"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.24845"
                           xFract="0.50337085"
                           y3="2.14442"
                           yFract="0.2540782"
                           z3="4.14168"
                           zFract="0.18639424"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32512"
                           xFract="0.7494218"
                           y3="4.21408"
                           yFract="0.49929858"
                           z3="4.21175"
                           zFract="0.1895477"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12244"
                           xFract="0.25147393"
                           y3="4.07936"
                           yFract="0.48333649"
                           z3="8.40515"
                           zFract="0.37826958"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10148"
                           xFract="-0.0120237"
                           y3="6.32261"
                           yFract="0.74912441"
                           z3="8.43423"
                           zFract="0.37957831"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00072"
                           xFract="-0.00008531"
                           y3="2.10146"
                           yFract="0.24898815"
                           z3="8.47079"
                           zFract="0.38122367"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33405"
                           xFract="0.75047986"
                           y3="6.31819"
                           yFract="0.74860071"
                           z3="6.28119"
                           zFract="0.28268182"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.28592"
                           xFract="0.50781043"
                           y3="6.35529"
                           yFract="0.75299645"
                           z3="8.39293"
                           zFract="0.37771962"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35025"
                           xFract="0.75239929"
                           y3="4.18097"
                           yFract="0.49537559"
                           z3="8.43772"
                           zFract="0.37973537"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30677"
                           xFract="0.74724763"
                           y3="2.09753"
                           yFract="0.24852251"
                           z3="6.32648"
                           zFract="0.28472007"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11451"
                           xFract="0.25053436"
                           y3="0.10672"
                           yFract="0.01264455"
                           z3="8.42587"
                           zFract="0.37920207"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21153"
                           xFract="0.49899645"
                           y3="4.18361"
                           yFract="0.49568839"
                           z3="6.32161"
                           zFract="0.2845009"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01812"
                           xFract="-0.00214692"
                           y3="2.11208"
                           yFract="0.25024645"
                           z3="4.2186"
                           zFract="0.18985599"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22957"
                           xFract="0.50113389"
                           y3="2.11434"
                           yFract="0.25051422"
                           z3="8.59637"
                           zFract="0.38687534"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00338"
                           xFract="-0.00040047"
                           y3="6.32841"
                           yFract="0.74981161"
                           z3="4.21227"
                           zFract="0.18957111"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11729"
                           xFract="0.25086374"
                           y3="0.03032"
                           yFract="0.00359242"
                           z3="4.22995"
                           zFract="0.19036679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19909"
                           xFract="0.49752251"
                           y3="0.04329"
                           yFract="0.00512915"
                           z3="6.41104"
                           zFract="0.28852565"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.23022"
                           xFract="0.5012109"
                           y3="6.34906"
                           yFract="0.75225829"
                           z3="4.21235"
                           zFract="0.18957471"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.17603"
                           xFract="0.25782346"
                           y3="2.09871"
                           yFract="0.24866232"
                           z3="6.32757"
                           zFract="0.28476913"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00399"
                           xFract="0.00047275"
                           y3="4.20287"
                           yFract="0.49797038"
                           z3="6.37651"
                           zFract="0.28697165"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32042"
                           xFract="0.74886493"
                           y3="0.02019"
                           yFract="0.00239218"
                           z3="4.22957"
                           zFract="0.19034968"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00269"
                           xFract="0.00031872"
                           y3="0.00823"
                           yFract="0.00097512"
                           z3="6.36503"
                           zFract="0.286455"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.31484"
                           xFract="0.74820379"
                           y3="0.03591"
                           yFract="0.00425474"
                           z3="8.49043"
                           zFract="0.38210756"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12653"
                           xFract="0.25195853"
                           y3="6.33208"
                           yFract="0.75024645"
                           z3="6.14731"
                           zFract="0.27665662"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07502"
                           xFract="0.24585545"
                           y3="4.19575"
                           yFract="0.49712678"
                           z3="4.19196"
                           zFract="0.18865707"/>
                     <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="-0.00789"
                           xFract="-0.00093483"
                           y3="2.08866"
                           yFract="0.24747156"
                           z3="6.23975"
                           zFract="0.28081683"/>
                     <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="2.11596"
                           xFract="0.25070616"
                           y3="-0.1438"
                           yFract="-0.01703791"
                           z3="6.39645"
                           zFract="0.28786904"/>
                     <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="-0.02189"
                           xFract="-0.0025936"
                           y3="0.07242"
                           yFract="0.00858057"
                           z3="4.16513"
                           zFract="0.18744959"/>
                     <atom elementType="O"
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                           x3="0.01103"
                           xFract="0.00130687"
                           y3="0.05847"
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                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a20 a79" order="S"/>
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                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a45" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a53" 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 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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.20">
                  <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="2.0271"
                           xFract="0.24017773"
                           y3="6.24756"
                           yFract="0.74023223"
                           z3="9.77343"
                           zFract="0.43984833"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24897"
                           xFract="0.50343246"
                           y3="2.14751"
                           yFract="0.25444431"
                           z3="4.14406"
                           zFract="0.18650135"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32717"
                           xFract="0.74966469"
                           y3="4.21636"
                           yFract="0.49956872"
                           z3="4.21192"
                           zFract="0.18955536"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1179"
                           xFract="0.25093602"
                           y3="4.07105"
                           yFract="0.4823519"
                           z3="8.41173"
                           zFract="0.37856571"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10174"
                           xFract="-0.0120545"
                           y3="6.32315"
                           yFract="0.74918839"
                           z3="8.44223"
                           zFract="0.37993834"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00312"
                           xFract="-0.00036967"
                           y3="2.10325"
                           yFract="0.24920024"
                           z3="8.47728"
                           zFract="0.38151575"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33348"
                           xFract="0.75041232"
                           y3="6.31935"
                           yFract="0.74873815"
                           z3="6.28715"
                           zFract="0.28295005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2842"
                           xFract="0.50760664"
                           y3="6.35433"
                           yFract="0.7528827"
                           z3="8.39443"
                           zFract="0.37778713"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35191"
                           xFract="0.75259597"
                           y3="4.18255"
                           yFract="0.4955628"
                           z3="8.44005"
                           zFract="0.37984023"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.30824"
                           xFract="0.7474218"
                           y3="2.09621"
                           yFract="0.24836611"
                           z3="6.32756"
                           zFract="0.28476868"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11122"
                           xFract="0.25014455"
                           y3="0.10739"
                           yFract="0.01272393"
                           z3="8.43385"
                           zFract="0.37956121"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.21174"
                           xFract="0.49902133"
                           y3="4.18424"
                           yFract="0.49576303"
                           z3="6.31846"
                           zFract="0.28435914"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01684"
                           xFract="-0.00199526"
                           y3="2.11082"
                           yFract="0.25009716"
                           z3="4.21572"
                           zFract="0.18972637"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22786"
                           xFract="0.50093128"
                           y3="2.11455"
                           yFract="0.2505391"
                           z3="8.60476"
                           zFract="0.38725293"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00287"
                           xFract="-0.00034005"
                           y3="6.32806"
                           yFract="0.74977014"
                           z3="4.21257"
                           zFract="0.18958461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11612"
                           xFract="0.25072512"
                           y3="0.02953"
                           yFract="0.00349882"
                           z3="4.23228"
                           zFract="0.19047165"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19961"
                           xFract="0.49758412"
                           y3="0.04554"
                           yFract="0.00539573"
                           z3="6.41156"
                           zFract="0.28854905"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22936"
                           xFract="0.501109"
                           y3="6.35095"
                           yFract="0.75248223"
                           z3="4.2084"
                           zFract="0.18939694"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.17225"
                           xFract="0.25737559"
                           y3="2.09522"
                           yFract="0.24824882"
                           z3="6.33234"
                           zFract="0.2849838"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00468"
                           xFract="0.0005545"
                           y3="4.20104"
                           yFract="0.49775355"
                           z3="6.38003"
                           zFract="0.28713006"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31932"
                           xFract="0.7487346"
                           y3="0.01799"
                           yFract="0.00213152"
                           z3="4.2324"
                           zFract="0.19047705"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00244"
                           xFract="0.0002891"
                           y3="0.00838"
                           yFract="0.00099289"
                           z3="6.36933"
                           zFract="0.28664851"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.31651"
                           xFract="0.74840166"
                           y3="0.03192"
                           yFract="0.00378199"
                           z3="8.49455"
                           zFract="0.38229298"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12457"
                           xFract="0.2517263"
                           y3="6.33445"
                           yFract="0.75052725"
                           z3="6.14941"
                           zFract="0.27675113"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07209"
                           xFract="0.24550829"
                           y3="4.1949"
                           yFract="0.49702607"
                           z3="4.19488"
                           zFract="0.18878848"/>
                     <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="0.00393"
                           xFract="0.00046564"
                           y3="2.08603"
                           yFract="0.24715995"
                           z3="6.22954"
                           zFract="0.28035734"/>
                     <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="2.12036"
                           xFract="0.25122749"
                           y3="-0.14401"
                           yFract="-0.0170628"
                           z3="6.41275"
                           zFract="0.28860261"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="-0.01808"
                           xFract="-0.00214218"
                           y3="0.07808"
                           yFract="0.00925118"
                           z3="4.17153"
                           zFract="0.18773762"/>
                     <atom elementType="O"
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                           x3="0.0094"
                           xFract="0.00111374"
                           y3="0.06208"
                           yFract="0.00735545"
                           z3="8.54842"
                           zFract="0.38471737"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27324763"
                           y3="2.17506"
                           yFract="0.25770853"
                           z3="4.08464"
                           zFract="0.18382718"/>
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                           xFract="0.22817062"
                           y3="2.11311"
                           yFract="0.25036848"
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                           zFract="0.3834694"/>
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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="0.49729858"
                           y3="2.1571"
                           yFract="0.25558057"
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                           zFract="0.27206301"/>
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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="0.74740047"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.50200711"
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                           yFract="0.02336848"
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                           xFract="0.4981872"
                           y3="0.06871"
                           yFract="0.008141"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.18684"
                           xFract="0.73303791"
                           y3="2.15501"
                           yFract="0.25533294"
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                           xFract="0.76638389"
                           y3="2.12274"
                           yFract="0.25150948"
                           z3="8.43694"
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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="-0.00347038"
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                           yFract="0.75201896"
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                           zFract="0.28668452"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12994"
                           xFract="0.25236256"
                           y3="4.35192"
                           yFract="0.51563033"
                           z3="6.37907"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.21">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="9.8113"
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                           yFract="0.0000"
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                           y3="2.15383"
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                           yFract="0.48017891"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.32197"
                           yFract="0.74904858"
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                           y3="6.35206"
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                           yFract="0.49578081"
                           z3="8.44424"
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                           xFract="0.2500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24807227"
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                           y3="0.10984"
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                           z3="8.44994"
                           zFract="0.38028533"/>
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                           y3="2.1100"
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                           yFract="0.7500"
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                           yFract="0.49606991"
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                           yFract="0.24976659"
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                           y3="2.11493"
                           yFract="0.25058412"
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                           zFract="0.19071647"/>
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                           xFract="0.49762322"
                           y3="0.04943"
                           yFract="0.00585664"
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                           xFract="0.50093128"
                           y3="6.35493"
                           yFract="0.75295379"
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                           xFract="0.25627962"
                           y3="2.08754"
                           yFract="0.24733886"
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                           xFract="0.7500"
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                     <bond atomRefs2="a41 a77" 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.22">
                  <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="2.02438"
                           xFract="0.23985545"
                           y3="6.24147"
                           yFract="0.73951066"
                           z3="9.82424"
                           zFract="0.44213501"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2497"
                           xFract="0.50351896"
                           y3="2.15171"
                           yFract="0.25494194"
                           z3="4.14601"
                           zFract="0.18658911"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3322"
                           xFract="0.75026066"
                           y3="4.22141"
                           yFract="0.50016706"
                           z3="4.21133"
                           zFract="0.1895288"/>
                     <atom elementType="Ni"
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                           x3="2.11081"
                           xFract="0.25009597"
                           y3="4.05386"
                           yFract="0.48031517"
                           z3="8.42401"
                           zFract="0.37911836"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="-0.10225"
                           xFract="-0.01211493"
                           y3="6.32334"
                           yFract="0.7492109"
                           z3="8.46049"
                           zFract="0.38076013"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00921"
                           xFract="-0.00109123"
                           y3="2.10725"
                           yFract="0.24967417"
                           z3="8.49198"
                           zFract="0.38217732"/>
                     <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="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33116"
                           xFract="0.75013744"
                           y3="6.3223"
                           yFract="0.74908768"
                           z3="6.29766"
                           zFract="0.28342304"/>
                     <atom elementType="Mg"
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                           x3="4.27758"
                           xFract="0.50682227"
                           y3="6.35165"
                           yFract="0.75256517"
                           z3="8.39849"
                           zFract="0.37796985"/>
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                           x3="6.35352"
                           xFract="0.75278673"
                           y3="4.18178"
                           yFract="0.49547156"
                           z3="8.44271"
                           zFract="0.37995995"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.74796682"
                           y3="2.09462"
                           yFract="0.24817773"
                           z3="6.33001"
                           zFract="0.28487894"/>
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                           x3="2.10522"
                           xFract="0.24943365"
                           y3="0.11037"
                           yFract="0.01307701"
                           z3="8.45357"
                           zFract="0.38044869"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.20955"
                           xFract="0.49876185"
                           y3="4.1891"
                           yFract="0.49633886"
                           z3="6.3140"
                           zFract="0.28415842"/>
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                           xFract="-0.00153318"
                           y3="2.10748"
                           yFract="0.24970142"
                           z3="4.2075"
                           zFract="0.18935644"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22544"
                           xFract="0.50064455"
                           y3="2.11492"
                           yFract="0.25058294"
                           z3="8.62228"
                           zFract="0.3880414"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00035427"
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                           yFract="0.74966943"
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                           zFract="0.18965977"/>
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                           x3="2.11354"
                           xFract="0.25041943"
                           y3="0.02776"
                           yFract="0.0032891"
                           z3="4.23879"
                           zFract="0.19076463"/>
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                           x3="4.19834"
                           xFract="0.49743365"
                           y3="0.04809"
                           yFract="0.00569787"
                           z3="6.4132"
                           zFract="0.28862286"/>
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                           x3="4.22813"
                           xFract="0.50096327"
                           y3="6.35529"
                           yFract="0.75299645"
                           z3="4.20417"
                           zFract="0.18920657"/>
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                           xFract="0.25608649"
                           y3="2.08691"
                           yFract="0.24726422"
                           z3="6.34411"
                           zFract="0.2855135"/>
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                           xFract="0.7500"
                           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="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="4.19781"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.0000"
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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"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <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="2.02438"
                           xFract="0.23985545"
                           y3="6.24146"
                           yFract="0.73950948"
                           z3="9.82431"
                           zFract="0.44213816"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.24969"
                           xFract="0.50351777"
                           y3="2.1517"
                           yFract="0.25494076"
                           z3="4.1460"
                           zFract="0.18658866"/>
                     <atom elementType="Ni"
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                           x3="6.3322"
                           xFract="0.75026066"
                           y3="4.22141"
                           yFract="0.50016706"
                           z3="4.21132"
                           zFract="0.18952835"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11082"
                           xFract="0.25009716"
                           y3="4.05386"
                           yFract="0.48031517"
                           z3="8.42401"
                           zFract="0.37911836"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10224"
                           xFract="-0.01211374"
                           y3="6.32334"
                           yFract="0.7492109"
                           z3="8.4605"
                           zFract="0.38076058"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00921"
                           xFract="-0.00109123"
                           y3="2.10725"
                           yFract="0.24967417"
                           z3="8.49199"
                           zFract="0.38217777"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33116"
                           xFract="0.75013744"
                           y3="6.3223"
                           yFract="0.74908768"
                           z3="6.29766"
                           zFract="0.28342304"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.27757"
                           xFract="0.50682109"
                           y3="6.35165"
                           yFract="0.75256517"
                           z3="8.3985"
                           zFract="0.3779703"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.35351"
                           xFract="0.75278555"
                           y3="4.18177"
                           yFract="0.49547038"
                           z3="8.4427"
                           zFract="0.3799595"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31285"
                           xFract="0.74796801"
                           y3="2.09462"
                           yFract="0.24817773"
                           z3="6.33001"
                           zFract="0.28487894"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10522"
                           xFract="0.24943365"
                           y3="0.11037"
                           yFract="0.01307701"
                           z3="8.45359"
                           zFract="0.38044959"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20954"
                           xFract="0.49876066"
                           y3="4.18911"
                           yFract="0.49634005"
                           z3="6.31401"
                           zFract="0.28415887"/>
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                           id="a22"
                           x3="-0.01294"
                           xFract="-0.00153318"
                           y3="2.10748"
                           yFract="0.24970142"
                           z3="4.20749"
                           zFract="0.18935599"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.22544"
                           xFract="0.50064455"
                           y3="2.11492"
                           yFract="0.25058294"
                           z3="8.62228"
                           zFract="0.3880414"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.0030"
                           xFract="-0.00035545"
                           y3="6.32721"
                           yFract="0.74966943"
                           z3="4.21425"
                           zFract="0.18966022"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11354"
                           xFract="0.25041943"
                           y3="0.02776"
                           yFract="0.0032891"
                           z3="4.2388"
                           zFract="0.19076508"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19833"
                           xFract="0.49743246"
                           y3="0.04808"
                           yFract="0.00569668"
                           z3="6.41321"
                           zFract="0.28862331"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22814"
                           xFract="0.50096445"
                           y3="6.35529"
                           yFract="0.75299645"
                           z3="4.20418"
                           zFract="0.18920702"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.16136"
                           xFract="0.25608531"
                           y3="2.0869"
                           yFract="0.24726303"
                           z3="6.34411"
                           zFract="0.2855135"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0076"
                           xFract="0.00090047"
                           y3="4.19782"
                           yFract="0.49737204"
                           z3="6.38711"
                           zFract="0.28744869"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31671"
                           xFract="0.74842536"
                           y3="0.01162"
                           yFract="0.00137678"
                           z3="4.23751"
                           zFract="0.19070702"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.00441"
                           xFract="0.00052251"
                           y3="0.00781"
                           yFract="0.00092536"
                           z3="6.37999"
                           zFract="0.28712826"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.3179"
                           xFract="0.74856635"
                           y3="0.02745"
                           yFract="0.00325237"
                           z3="8.50407"
                           zFract="0.38272142"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.12081"
                           xFract="0.25128081"
                           y3="6.33818"
                           yFract="0.75096919"
                           z3="6.1605"
                           zFract="0.27725023"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.06612"
                           xFract="0.24480095"
                           y3="4.19318"
                           yFract="0.49682227"
                           z3="4.20249"
                           zFract="0.18913096"/>
                     <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="0.02853"
                           xFract="0.00338033"
                           y3="2.08026"
                           yFract="0.2464763"
                           z3="6.20466"
                           zFract="0.27923762"/>
                     <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="2.13112"
                           xFract="0.25250237"
                           y3="-0.1441"
                           yFract="-0.01707346"
                           z3="6.45005"
                           zFract="0.29028128"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00606"
                           xFract="-0.00071801"
                           y3="0.08872"
                           yFract="0.01051185"
                           z3="4.18507"
                           zFract="0.18834698"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00058175"
                           y3="0.06959"
                           yFract="0.00824526"
                           z3="8.54355"
                           zFract="0.3844982"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
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                     <bond atomRefs2="a21 a77" order="S"/>
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                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" 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 a42" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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.25">
                  <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="2.03015"
                           xFract="0.2405391"
                           y3="6.24208"
                           yFract="0.73958294"
                           z3="9.83368"
                           zFract="0.44255986"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.24412"
                           xFract="0.50285782"
                           y3="2.14208"
                           yFract="0.25380095"
                           z3="4.14023"
                           zFract="0.18632898"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33347"
                           xFract="0.75041114"
                           y3="4.22315"
                           yFract="0.50037322"
                           z3="4.21207"
                           zFract="0.18956211"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11714"
                           xFract="0.25084597"
                           y3="4.06132"
                           yFract="0.48119905"
                           z3="8.41812"
                           zFract="0.37885329"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.09931"
                           xFract="-0.01176659"
                           y3="6.32033"
                           yFract="0.74885427"
                           z3="8.46857"
                           zFract="0.38112376"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00693"
                           xFract="-0.00082109"
                           y3="2.10856"
                           yFract="0.24982938"
                           z3="8.49883"
                           zFract="0.3824856"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33072"
                           xFract="0.75008531"
                           y3="6.32266"
                           yFract="0.74913033"
                           z3="6.29428"
                           zFract="0.28327093"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26962"
                           xFract="0.50587915"
                           y3="6.34947"
                           yFract="0.75230687"
                           z3="8.40771"
                           zFract="0.37838479"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.3492"
                           xFract="0.75227488"
                           y3="4.17175"
                           yFract="0.49428318"
                           z3="8.43545"
                           zFract="0.37963321"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31968"
                           xFract="0.74877725"
                           y3="2.10018"
                           yFract="0.24883649"
                           z3="6.33108"
                           zFract="0.28492709"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10677"
                           xFract="0.2496173"
                           y3="0.1110"
                           yFract="0.01315166"
                           z3="8.46994"
                           zFract="0.38118542"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.20292"
                           xFract="0.4979763"
                           y3="4.19856"
                           yFract="0.49745972"
                           z3="6.3233"
                           zFract="0.28457696"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00791"
                           xFract="-0.0009372"
                           y3="2.10679"
                           yFract="0.24961967"
                           z3="4.19779"
                           zFract="0.18891944"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23068"
                           xFract="0.5012654"
                           y3="2.11458"
                           yFract="0.25054265"
                           z3="8.62268"
                           zFract="0.38805941"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.0053"
                           xFract="-0.00062796"
                           y3="6.32694"
                           yFract="0.74963744"
                           z3="4.2170"
                           zFract="0.18978398"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11275"
                           xFract="0.25032583"
                           y3="0.02806"
                           yFract="0.00332464"
                           z3="4.24669"
                           zFract="0.19112016"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19096"
                           xFract="0.49655924"
                           y3="0.04134"
                           yFract="0.0048981"
                           z3="6.41583"
                           zFract="0.28874122"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22856"
                           xFract="0.50101422"
                           y3="6.3562"
                           yFract="0.75310427"
                           z3="4.2184"
                           zFract="0.18984698"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.15477"
                           xFract="0.2553045"
                           y3="2.08438"
                           yFract="0.24696445"
                           z3="6.34525"
                           zFract="0.28556481"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01086"
                           xFract="0.00128673"
                           y3="4.20054"
                           yFract="0.49769431"
                           z3="6.38894"
                           zFract="0.28753105"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31748"
                           xFract="0.74851659"
                           y3="0.00644"
                           yFract="0.00076303"
                           z3="4.23652"
                           zFract="0.19066247"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.01144"
                           xFract="0.00135545"
                           y3="0.00459"
                           yFract="0.00054384"
                           z3="6.38892"
                           zFract="0.28753015"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.31224"
                           xFract="0.74789573"
                           y3="0.03834"
                           yFract="0.00454265"
                           z3="8.50863"
                           zFract="0.38292664"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11844"
                           xFract="0.2510"
                           y3="6.33147"
                           yFract="0.75017417"
                           z3="6.17972"
                           zFract="0.27811521"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.06616"
                           xFract="0.24480569"
                           y3="4.19595"
                           yFract="0.49715047"
                           z3="4.20775"
                           zFract="0.18936769"/>
                     <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="0.02495"
                           xFract="0.00295616"
                           y3="2.07792"
                           yFract="0.24619905"
                           z3="6.20288"
                           zFract="0.27915752"/>
                     <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="2.14105"
                           xFract="0.25367891"
                           y3="-0.14398"
                           yFract="-0.01705924"
                           z3="6.45917"
                           zFract="0.29069172"/>
                     <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="0.00697"
                           xFract="0.00082583"
                           y3="0.07705"
                           yFract="0.00912915"
                           z3="4.1822"
                           zFract="0.18821782"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00133"
                           xFract="-0.00015758"
                           y3="0.0679"
                           yFract="0.00804502"
                           z3="8.53947"
                           zFract="0.38431458"/>
                     <atom elementType="O"
                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27236019"
                           y3="2.17303"
                           yFract="0.25746801"
                           z3="4.08794"
                           zFract="0.1839757"/>
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                           xFract="0.22650474"
                           y3="2.10264"
                           yFract="0.24912796"
                           z3="8.52276"
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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="0.49755332"
                           y3="2.1530"
                           yFract="0.25509479"
                           z3="6.05914"
                           zFract="0.27268857"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.74502133"
                           y3="0.00668"
                           yFract="0.00079147"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49891706"
                           y3="0.17797"
                           yFract="0.02108649"
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                           xFract="0.49827014"
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                           yFract="0.00834834"
                           z3="8.67519"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.73201303"
                           y3="2.14754"
                           yFract="0.25444787"
                           z3="4.24768"
                           zFract="0.19116472"/>
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                           x3="6.49239"
                           xFract="0.76924052"
                           y3="2.12302"
                           yFract="0.25154265"
                           z3="8.43813"
                           zFract="0.37975383"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00367536"
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                           yFract="0.75287559"
                           z3="6.37602"
                           zFract="0.28694959"/>
                     <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="2.13401"
                           xFract="0.25284479"
                           y3="4.35056"
                           yFract="0.51546919"
                           z3="6.39852"
                           zFract="0.2879622"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.26">
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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="6.24101"
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                           yFract="0.0000"
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                           yFract="0.48127725"
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                           z3="0.0000"
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                           xFract="0.5000"
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                           z3="8.47212"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.750109"
                           y3="6.32307"
                           yFract="0.74917891"
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                           y3="6.34893"
                           yFract="0.75224289"
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                           y3="4.16978"
                           yFract="0.49404976"
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                           xFract="0.2500"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.10171"
                           yFract="0.24901777"
                           z3="6.33124"
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                           xFract="0.24965521"
                           y3="0.11068"
                           yFract="0.01311374"
                           z3="8.47569"
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                           y3="4.19996"
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                           zFract="0.28469532"/>
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                           yFract="0.24956754"
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                           xFract="0.7500"
                           y3="2.1100"
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                           xFract="0.50145853"
                           y3="2.11427"
                           yFract="0.25050592"
                           z3="8.62272"
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                           xFract="0.0000"
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                           yFract="0.74963033"
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                           y3="0.02801"
                           yFract="0.00331872"
                           z3="4.24984"
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                           y3="0.03972"
                           yFract="0.00470616"
                           z3="6.41669"
                           zFract="0.28877993"/>
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                           xFract="0.50093365"
                           y3="6.35628"
                           yFract="0.75311374"
                           z3="4.22252"
                           zFract="0.1900324"/>
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                           xFract="0.25513152"
                           y3="2.08339"
                           yFract="0.24684716"
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                           zFract="0.28557336"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <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="2.03506"
                           xFract="0.24112085"
                           y3="6.23937"
                           yFract="0.73926185"
                           z3="9.86294"
                           zFract="0.44387669"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23932"
                           xFract="0.5022891"
                           y3="2.13982"
                           yFract="0.25353318"
                           z3="4.14947"
                           zFract="0.18674482"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.33214"
                           xFract="0.75025355"
                           y3="4.22274"
                           yFract="0.50032464"
                           z3="4.21441"
                           zFract="0.18966742"/>
                     <atom elementType="Ni"
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                           x3="2.11972"
                           xFract="0.25115166"
                           y3="4.06197"
                           yFract="0.48127607"
                           z3="8.41741"
                           zFract="0.37882133"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10063"
                           xFract="-0.01192299"
                           y3="6.31664"
                           yFract="0.74841706"
                           z3="8.48103"
                           zFract="0.38168452"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00533"
                           xFract="-0.00063152"
                           y3="2.10903"
                           yFract="0.24988507"
                           z3="8.50782"
                           zFract="0.38289019"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33147"
                           xFract="0.75017417"
                           y3="6.32443"
                           yFract="0.74934005"
                           z3="6.29741"
                           zFract="0.28341179"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26922"
                           xFract="0.50583175"
                           y3="6.34789"
                           yFract="0.75211967"
                           z3="8.42193"
                           zFract="0.37902475"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34598"
                           xFract="0.75189336"
                           y3="4.16645"
                           yFract="0.49365521"
                           z3="8.42943"
                           zFract="0.37936229"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32686"
                           xFract="0.74962796"
                           y3="2.10471"
                           yFract="0.24937322"
                           z3="6.33145"
                           zFract="0.28494374"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10781"
                           xFract="0.24974052"
                           y3="0.10975"
                           yFract="0.01300355"
                           z3="8.4892"
                           zFract="0.38205221"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19976"
                           xFract="0.4976019"
                           y3="4.20195"
                           yFract="0.49786137"
                           z3="6.33167"
                           zFract="0.28495365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00381"
                           xFract="-0.00045142"
                           y3="2.10508"
                           yFract="0.24941706"
                           z3="4.19001"
                           zFract="0.18856931"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.23591"
                           xFract="0.50188507"
                           y3="2.11337"
                           yFract="0.25039929"
                           z3="8.6229"
                           zFract="0.38806931"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00514"
                           xFract="-0.000609"
                           y3="6.32673"
                           yFract="0.74961256"
                           z3="4.21952"
                           zFract="0.18989739"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11142"
                           xFract="0.25016825"
                           y3="0.02786"
                           yFract="0.00330095"
                           z3="4.25752"
                           zFract="0.19160756"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18691"
                           xFract="0.49607938"
                           y3="0.03643"
                           yFract="0.00431635"
                           z3="6.41881"
                           zFract="0.28887534"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22565"
                           xFract="0.50066943"
                           y3="6.35638"
                           yFract="0.75312559"
                           z3="4.23145"
                           zFract="0.19043429"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.15043"
                           xFract="0.25479028"
                           y3="2.0809"
                           yFract="0.24655213"
                           z3="6.34595"
                           zFract="0.28559631"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01123"
                           xFract="0.00133057"
                           y3="4.20145"
                           yFract="0.49780213"
                           z3="6.39066"
                           zFract="0.28760846"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31963"
                           xFract="0.74877133"
                           y3="0.00454"
                           yFract="0.00053791"
                           z3="4.23815"
                           zFract="0.19073582"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0174"
                           xFract="0.00206161"
                           y3="0.00362"
                           yFract="0.00042891"
                           z3="6.39974"
                           zFract="0.2880171"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.30604"
                           xFract="0.74716114"
                           y3="0.04549"
                           yFract="0.00538981"
                           z3="8.51372"
                           zFract="0.38315572"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.11249"
                           xFract="0.25029502"
                           y3="6.33018"
                           yFract="0.75002133"
                           z3="6.19234"
                           zFract="0.27868317"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.06817"
                           xFract="0.24504384"
                           y3="4.20044"
                           yFract="0.49768246"
                           z3="4.21148"
                           zFract="0.18953555"/>
                     <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="0.02037"
                           xFract="0.00241351"
                           y3="2.07532"
                           yFract="0.245891"
                           z3="6.2012"
                           zFract="0.27908191"/>
                     <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="2.15302"
                           xFract="0.25509716"
                           y3="-0.14875"
                           yFract="-0.01762441"
                           z3="6.47708"
                           zFract="0.29149775"/>
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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="0.02077"
                           xFract="0.0024609"
                           y3="0.06063"
                           yFract="0.00718365"
                           z3="4.17985"
                           zFract="0.18811206"/>
                     <atom elementType="O"
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                           x3="-0.00664"
                           xFract="-0.00078673"
                           y3="0.06494"
                           yFract="0.00769431"
                           z3="8.53472"
                           zFract="0.38410081"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2717737"
                           y3="2.17272"
                           yFract="0.25743128"
                           z3="4.09512"
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                     <atom elementType="O"
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                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a67" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a63" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" 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 a42" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.04665"
                           xFract="0.24249408"
                           y3="6.23853"
                           yFract="0.73916232"
                           z3="9.89429"
                           zFract="0.44528758"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.23195"
                           xFract="0.50141588"
                           y3="2.1411"
                           yFract="0.25368483"
                           z3="4.17382"
                           zFract="0.18784068"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32771"
                           xFract="0.74972867"
                           y3="4.22023"
                           yFract="0.50002725"
                           z3="4.21897"
                           zFract="0.18987264"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.12043"
                           xFract="0.25123578"
                           y3="4.05657"
                           yFract="0.48063626"
                           z3="8.42188"
                           zFract="0.3790225"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10653"
                           xFract="-0.01262204"
                           y3="6.31029"
                           yFract="0.74766469"
                           z3="8.50425"
                           zFract="0.38272952"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00363"
                           xFract="-0.00043009"
                           y3="2.10912"
                           yFract="0.24989573"
                           z3="8.52359"
                           zFract="0.38359991"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33298"
                           xFract="0.75035308"
                           y3="6.32911"
                           yFract="0.74989455"
                           z3="6.30832"
                           zFract="0.28390279"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.27516"
                           xFract="0.50653555"
                           y3="6.3462"
                           yFract="0.75191943"
                           z3="8.44812"
                           zFract="0.38020342"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34186"
                           xFract="0.75140521"
                           y3="4.16299"
                           yFract="0.49324526"
                           z3="8.42202"
                           zFract="0.3790288"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3378"
                           xFract="0.75092417"
                           y3="2.10987"
                           yFract="0.2499846"
                           z3="6.33127"
                           zFract="0.28493564"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10939"
                           xFract="0.24992773"
                           y3="0.10689"
                           yFract="0.01266469"
                           z3="8.52151"
                           zFract="0.3835063"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19774"
                           xFract="0.49736256"
                           y3="4.20214"
                           yFract="0.49788389"
                           z3="6.34386"
                           zFract="0.28550225"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00149"
                           xFract="0.00017654"
                           y3="2.10123"
                           yFract="0.2489609"
                           z3="4.18058"
                           zFract="0.18814491"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24374"
                           xFract="0.5028128"
                           y3="2.11067"
                           yFract="0.25007938"
                           z3="8.62357"
                           zFract="0.38809946"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00292"
                           xFract="-0.00034597"
                           y3="6.32641"
                           yFract="0.74957464"
                           z3="4.22337"
                           zFract="0.19007066"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10908"
                           xFract="0.249891"
                           y3="0.02732"
                           yFract="0.00323697"
                           z3="4.27683"
                           zFract="0.1924766"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18423"
                           xFract="0.49576185"
                           y3="0.03046"
                           yFract="0.003609"
                           z3="6.42418"
                           zFract="0.28911701"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21814"
                           xFract="0.49977962"
                           y3="6.35621"
                           yFract="0.75310545"
                           z3="4.25013"
                           zFract="0.19127498"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.14547"
                           xFract="0.25420261"
                           y3="2.07443"
                           yFract="0.24578555"
                           z3="6.34736"
                           zFract="0.28565977"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00968"
                           xFract="0.00114692"
                           y3="4.20099"
                           yFract="0.49774763"
                           z3="6.39269"
                           zFract="0.28769982"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32367"
                           xFract="0.74925"
                           y3="0.00482"
                           yFract="0.00057109"
                           z3="4.24304"
                           zFract="0.1909559"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02577"
                           xFract="0.00305332"
                           y3="0.00446"
                           yFract="0.00052844"
                           z3="6.41794"
                           zFract="0.28883618"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29545"
                           xFract="0.7459064"
                           y3="0.0528"
                           yFract="0.00625592"
                           z3="8.52189"
                           zFract="0.3835234"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.10027"
                           xFract="0.24884716"
                           y3="6.33316"
                           yFract="0.75037441"
                           z3="6.20656"
                           zFract="0.27932313"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.0732"
                           xFract="0.24563981"
                           y3="4.2087"
                           yFract="0.49866114"
                           z3="4.2158"
                           zFract="0.18972997"/>
                     <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="0.01261"
                           xFract="0.00149408"
                           y3="2.07096"
                           yFract="0.24537441"
                           z3="6.19635"
                           zFract="0.27886364"/>
                     <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="2.17219"
                           xFract="0.25736848"
                           y3="-0.16009"
                           yFract="-0.01896801"
                           z3="6.51428"
                           zFract="0.29317192"/>
                     <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="0.04268"
                           xFract="0.00505687"
                           y3="0.03116"
                           yFract="0.00369194"
                           z3="4.17778"
                           zFract="0.1880189"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01393"
                           xFract="-0.00165047"
                           y3="0.0599"
                           yFract="0.00709716"
                           z3="8.52796"
                           zFract="0.38379658"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.28496"
                           xFract="0.27072986"
                           y3="2.1737"
                           yFract="0.25754739"
                           z3="4.10722"
                           zFract="0.18484338"/>
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                           xFract="0.22646327"
                           y3="2.11256"
                           yFract="0.25030332"
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                           zFract="0.38429388"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49775829"
                           y3="2.15185"
                           yFract="0.25495853"
                           z3="6.0676"
                           zFract="0.27306931"/>
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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="0.7413673"
                           y3="0.00769"
                           yFract="0.00091114"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49427725"
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                           yFract="0.01693246"
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                           xFract="0.49870735"
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                           yFract="0.00715284"
                           z3="8.71293"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.72952014"
                           y3="2.13178"
                           yFract="0.25258057"
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                           xFract="0.76993957"
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                           yFract="0.2516019"
                           z3="8.44906"
                           zFract="0.38024572"/>
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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="-0.00215403"
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                           yFract="0.75362441"
                           z3="6.41015"
                           zFract="0.2884856"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13547"
                           xFract="0.25301777"
                           y3="4.3561"
                           yFract="0.51612559"
                           z3="6.4163"
                           zFract="0.28876238"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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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.31">
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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="0.24204858"
                           y3="6.23881"
                           yFract="0.7391955"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="2.14069"
                           yFract="0.25363626"
                           z3="4.16591"
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                           y3="4.22105"
                           yFract="0.50012441"
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                           y3="4.05832"
                           yFract="0.4808436"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="6.31235"
                           yFract="0.74790877"
                           z3="8.49671"
                           zFract="0.38239019"/>
                     <atom elementType="Ni"
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                           xFract="-0.00049645"
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                           yFract="0.24989218"
                           z3="8.51847"
                           zFract="0.38336949"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33249"
                           xFract="0.75029502"
                           y3="6.32759"
                           yFract="0.74971445"
                           z3="6.30478"
                           zFract="0.28374347"/>
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                           xFract="0.50630687"
                           y3="6.34675"
                           yFract="0.7519846"
                           z3="8.43962"
                           zFract="0.37982088"/>
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                           xFract="0.75156398"
                           y3="4.16411"
                           yFract="0.49337796"
                           z3="8.42443"
                           zFract="0.37913726"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75050355"
                           y3="2.1082"
                           yFract="0.24978673"
                           z3="6.33133"
                           zFract="0.28493834"/>
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                           x3="2.10888"
                           xFract="0.2498673"
                           y3="0.10782"
                           yFract="0.01277488"
                           z3="8.51102"
                           zFract="0.3830342"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           y3="4.20208"
                           yFract="0.49787678"
                           z3="6.3399"
                           zFract="0.28532403"/>
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                           yFract="0.249109"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50251185"
                           y3="2.11155"
                           yFract="0.25018365"
                           z3="8.62335"
                           zFract="0.38808956"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           yFract="0.74958649"
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                           zFract="0.1900144"/>
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                           x3="2.10984"
                           xFract="0.24998104"
                           y3="0.0275"
                           yFract="0.00325829"
                           z3="4.27056"
                           zFract="0.19219442"/>
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                           id="a28"
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                           xFract="0.49586493"
                           y3="0.0324"
                           yFract="0.00383886"
                           z3="6.42244"
                           zFract="0.2890387"/>
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                           id="a29"
                           x3="4.22058"
                           xFract="0.50006872"
                           y3="6.35626"
                           yFract="0.75311137"
                           z3="4.24406"
                           zFract="0.1910018"/>
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                           xFract="0.25439336"
                           y3="2.07653"
                           yFract="0.24603436"
                           z3="6.3469"
                           zFract="0.28563906"/>
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                           xFract="0.7500"
                           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="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.00120735"
                           y3="4.20114"
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                           z3="6.39203"
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                     <bond atomRefs2="a36 a62" order="S"/>
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                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
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                     <bond atomRefs2="a40 a65" order="S"/>
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                     <bond atomRefs2="a41 a77" 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.33">
                  <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="2.04757"
                           xFract="0.24260308"
                           y3="6.23488"
                           yFract="0.73872986"
                           z3="9.91743"
                           zFract="0.44632898"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22919"
                           xFract="0.50108886"
                           y3="2.13976"
                           yFract="0.25352607"
                           z3="4.17306"
                           zFract="0.18780648"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3261"
                           xFract="0.74953791"
                           y3="4.2191"
                           yFract="0.49989336"
                           z3="4.21827"
                           zFract="0.18984113"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11832"
                           xFract="0.25098578"
                           y3="4.05328"
                           yFract="0.48024645"
                           z3="8.42748"
                           zFract="0.37927453"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10929"
                           xFract="-0.01294905"
                           y3="6.30892"
                           yFract="0.74750237"
                           z3="8.51049"
                           zFract="0.38301035"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00459"
                           xFract="-0.00054384"
                           y3="2.10901"
                           yFract="0.2498827"
                           z3="8.5261"
                           zFract="0.38371287"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33234"
                           xFract="0.75027725"
                           y3="6.33165"
                           yFract="0.7501955"
                           z3="6.31385"
                           zFract="0.28415167"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.27832"
                           xFract="0.50690995"
                           y3="6.3466"
                           yFract="0.75196682"
                           z3="8.45406"
                           zFract="0.38047075"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34231"
                           xFract="0.75145853"
                           y3="4.1674"
                           yFract="0.49376777"
                           z3="8.42495"
                           zFract="0.37916067"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33774"
                           xFract="0.75091706"
                           y3="2.1074"
                           yFract="0.24969194"
                           z3="6.3304"
                           zFract="0.28489649"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.10979"
                           xFract="0.24997512"
                           y3="0.10649"
                           yFract="0.0126173"
                           z3="8.52742"
                           zFract="0.38377228"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19858"
                           xFract="0.49746209"
                           y3="4.19998"
                           yFract="0.49762796"
                           z3="6.34516"
                           zFract="0.28556076"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="0.00044"
                           xFract="0.00005213"
                           y3="2.10024"
                           yFract="0.2488436"
                           z3="4.18283"
                           zFract="0.18824617"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24352"
                           xFract="0.50278673"
                           y3="2.10993"
                           yFract="0.24999171"
                           z3="8.62522"
                           zFract="0.38817372"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.0023"
                           xFract="-0.00027251"
                           y3="6.32602"
                           yFract="0.74952844"
                           z3="4.22421"
                           zFract="0.19010846"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10923"
                           xFract="0.24990877"
                           y3="0.02838"
                           yFract="0.00336256"
                           z3="4.27938"
                           zFract="0.19259136"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18771"
                           xFract="0.49617417"
                           y3="0.03051"
                           yFract="0.00361493"
                           z3="6.42638"
                           zFract="0.28921602"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21576"
                           xFract="0.49949763"
                           y3="6.35614"
                           yFract="0.75309716"
                           z3="4.24928"
                           zFract="0.19123672"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1454"
                           xFract="0.25419431"
                           y3="2.07295"
                           yFract="0.24561019"
                           z3="6.3494"
                           zFract="0.28575158"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00921"
                           xFract="0.00109123"
                           y3="4.19911"
                           yFract="0.49752488"
                           z3="6.39129"
                           zFract="0.28763681"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32355"
                           xFract="0.74923578"
                           y3="0.00754"
                           yFract="0.00089336"
                           z3="4.24448"
                           zFract="0.1910207"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0260"
                           xFract="0.00308057"
                           y3="0.00709"
                           yFract="0.00084005"
                           z3="6.42015"
                           zFract="0.28893564"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.2938"
                           xFract="0.7457109"
                           y3="0.04991"
                           yFract="0.00591351"
                           z3="8.52283"
                           zFract="0.38356571"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.0978"
                           xFract="0.2485545"
                           y3="6.33505"
                           yFract="0.75059834"
                           z3="6.20507"
                           zFract="0.27925608"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07512"
                           xFract="0.2458673"
                           y3="4.20985"
                           yFract="0.49879739"
                           z3="4.21483"
                           zFract="0.18968632"/>
                     <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="0.01165"
                           xFract="0.00138033"
                           y3="2.06957"
                           yFract="0.24520972"
                           z3="6.19121"
                           zFract="0.27863231"/>
                     <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="2.17328"
                           xFract="0.25749763"
                           y3="-0.1616"
                           yFract="-0.01914692"
                           z3="6.52895"
                           zFract="0.29383213"/>
                     <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="0.04495"
                           xFract="0.00532583"
                           y3="0.02519"
                           yFract="0.0029846"
                           z3="4.18144"
                           zFract="0.18818362"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01385"
                           xFract="-0.001641"
                           y3="0.06052"
                           yFract="0.00717062"
                           z3="8.53064"
                           zFract="0.38391719"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="2.28331"
                           xFract="0.27053436"
                           y3="2.17503"
                           yFract="0.25770498"
                           z3="4.10915"
                           zFract="0.18493024"/>
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                           x3="1.91241"
                           xFract="0.22658886"
                           y3="2.11425"
                           yFract="0.25050355"
                           z3="8.5421"
                           zFract="0.38443294"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.19648"
                           xFract="0.49721327"
                           y3="2.15065"
                           yFract="0.25481635"
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                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a44" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" 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 a42" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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.35">
                  <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="2.05633"
                           xFract="0.243641"
                           y3="6.23341"
                           yFract="0.73855569"
                           z3="9.94299"
                           zFract="0.4474793"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22196"
                           xFract="0.50023223"
                           y3="2.1350"
                           yFract="0.25296209"
                           z3="4.17494"
                           zFract="0.18789109"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.32236"
                           xFract="0.74909479"
                           y3="4.21719"
                           yFract="0.49966706"
                           z3="4.21768"
                           zFract="0.18981458"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11462"
                           xFract="0.25054739"
                           y3="4.04766"
                           yFract="0.47958057"
                           z3="8.43962"
                           zFract="0.37982088"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.11443"
                           xFract="-0.01355806"
                           y3="6.30476"
                           yFract="0.74700948"
                           z3="8.52867"
                           zFract="0.38382853"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00605"
                           xFract="-0.00071682"
                           y3="2.10901"
                           yFract="0.2498827"
                           z3="8.53507"
                           zFract="0.38411656"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.33078"
                           xFract="0.75009242"
                           y3="6.33753"
                           yFract="0.75089218"
                           z3="6.32694"
                           zFract="0.28474077"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.28338"
                           xFract="0.50750948"
                           y3="6.3470"
                           yFract="0.75201422"
                           z3="8.47235"
                           zFract="0.38129388"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34249"
                           xFract="0.75147986"
                           y3="4.17509"
                           yFract="0.49467891"
                           z3="8.43033"
                           zFract="0.37940279"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3388"
                           xFract="0.75104265"
                           y3="2.1033"
                           yFract="0.24920616"
                           z3="6.32943"
                           zFract="0.28485284"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11128"
                           xFract="0.25015166"
                           y3="0.1056"
                           yFract="0.01251185"
                           z3="8.54876"
                           zFract="0.38473267"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19871"
                           xFract="0.49747749"
                           y3="4.19723"
                           yFract="0.49730213"
                           z3="6.35164"
                           zFract="0.28585239"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00057"
                           xFract="-0.00006754"
                           y3="2.09771"
                           yFract="0.24854384"
                           z3="4.18463"
                           zFract="0.18832718"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24468"
                           xFract="0.50292417"
                           y3="2.10793"
                           yFract="0.24975474"
                           z3="8.62991"
                           zFract="0.38838479"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00178"
                           xFract="-0.0002109"
                           y3="6.32499"
                           yFract="0.7494064"
                           z3="4.22788"
                           zFract="0.19027363"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10921"
                           xFract="0.2499064"
                           y3="0.03138"
                           yFract="0.00371801"
                           z3="4.28891"
                           zFract="0.19302025"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19321"
                           xFract="0.49682583"
                           y3="0.02821"
                           yFract="0.00334242"
                           z3="6.4334"
                           zFract="0.28953195"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21023"
                           xFract="0.49884242"
                           y3="6.35619"
                           yFract="0.75310308"
                           z3="4.25173"
                           zFract="0.19134698"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.14316"
                           xFract="0.25392891"
                           y3="2.06805"
                           yFract="0.24502962"
                           z3="6.3554"
                           zFract="0.2860216"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00873"
                           xFract="0.00103436"
                           y3="4.19543"
                           yFract="0.49708886"
                           z3="6.38862"
                           zFract="0.28751665"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32375"
                           xFract="0.74925948"
                           y3="0.01218"
                           yFract="0.00144313"
                           z3="4.24793"
                           zFract="0.19117597"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.02923"
                           xFract="0.00346327"
                           y3="0.01234"
                           yFract="0.00146209"
                           z3="6.42912"
                           zFract="0.28933933"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28836"
                           xFract="0.74506635"
                           y3="0.04627"
                           yFract="0.00548223"
                           z3="8.52716"
                           zFract="0.38376058"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09081"
                           xFract="0.2477263"
                           y3="6.33826"
                           yFract="0.75097867"
                           z3="6.20797"
                           zFract="0.27938659"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07992"
                           xFract="0.24643602"
                           y3="4.21363"
                           yFract="0.49924526"
                           z3="4.21407"
                           zFract="0.18965212"/>
                     <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="0.00842"
                           xFract="0.00099763"
                           y3="2.06522"
                           yFract="0.24469431"
                           z3="6.17801"
                           zFract="0.27803825"/>
                     <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="2.17949"
                           xFract="0.25823341"
                           y3="-0.16538"
                           yFract="-0.01959479"
                           z3="6.56927"
                           zFract="0.29564671"/>
                     <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="0.05329"
                           xFract="0.00631398"
                           y3="0.00568"
                           yFract="0.00067299"
                           z3="4.19018"
                           zFract="0.18857696"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.01628"
                           xFract="-0.00192891"
                           y3="0.06214"
                           yFract="0.00736256"
                           z3="8.53711"
                           zFract="0.38420837"/>
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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="0.26983886"
                           y3="2.17751"
                           yFract="0.25799882"
                           z3="4.11536"
                           zFract="0.18520972"/>
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                           x3="1.91348"
                           xFract="0.22671564"
                           y3="2.1158"
                           yFract="0.2506872"
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                           zFract="0.38488344"/>
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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="0.49615047"
                           y3="2.14703"
                           yFract="0.25438744"
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                           zFract="0.27431863"/>
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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="0.74004858"
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                           xFract="0.7500"
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                           xFract="0.729891"
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                           yFract="0.25242536"
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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="0.25257464"
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                           yFract="0.51591469"
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                           zFract="0.28888479"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
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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="0.24395735"
                           y3="6.23117"
                           yFract="0.73829028"
                           z3="9.96082"
                           zFract="0.44828173"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           x3="4.22023"
                           xFract="0.50002725"
                           y3="2.13206"
                           yFract="0.25261374"
                           z3="4.17471"
                           zFract="0.18788074"/>
                     <atom elementType="Ni"
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                           x3="6.32148"
                           xFract="0.74899052"
                           y3="4.21726"
                           yFract="0.49967536"
                           z3="4.21717"
                           zFract="0.18979163"/>
                     <atom elementType="Ni"
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                           x3="2.11344"
                           xFract="0.25040758"
                           y3="4.0476"
                           yFract="0.47957346"
                           z3="8.44412"
                           zFract="0.3800234"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.11442"
                           xFract="-0.01355687"
                           y3="6.30368"
                           yFract="0.74688152"
                           z3="8.53495"
                           zFract="0.38411116"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00683"
                           xFract="-0.00080924"
                           y3="2.10898"
                           yFract="0.24987915"
                           z3="8.53828"
                           zFract="0.38426103"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32971"
                           xFract="0.74996564"
                           y3="6.33899"
                           yFract="0.75106517"
                           z3="6.33116"
                           zFract="0.28493069"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.28232"
                           xFract="0.50738389"
                           y3="6.34724"
                           yFract="0.75204265"
                           z3="8.47909"
                           zFract="0.38159721"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34308"
                           xFract="0.75154976"
                           y3="4.1777"
                           yFract="0.49498815"
                           z3="8.43388"
                           zFract="0.37956256"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33706"
                           xFract="0.75083649"
                           y3="2.10148"
                           yFract="0.24899052"
                           z3="6.32992"
                           zFract="0.28487489"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11194"
                           xFract="0.25022986"
                           y3="0.1053"
                           yFract="0.0124763"
                           z3="8.55846"
                           zFract="0.38516922"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.4974064"
                           y3="4.19712"
                           yFract="0.4972891"
                           z3="6.35449"
                           zFract="0.28598065"/>
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                           id="a22"
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                           xFract="-0.00019194"
                           y3="2.09728"
                           yFract="0.24849289"
                           z3="4.18474"
                           zFract="0.18833213"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="4.24454"
                           xFract="0.50290758"
                           y3="2.10739"
                           yFract="0.24969076"
                           z3="8.63302"
                           zFract="0.38852475"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="-0.00284"
                           xFract="-0.00033649"
                           y3="6.32448"
                           yFract="0.74934597"
                           z3="4.23037"
                           zFract="0.19038569"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10946"
                           xFract="0.24993602"
                           y3="0.03366"
                           yFract="0.00398815"
                           z3="4.2913"
                           zFract="0.19312781"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19433"
                           xFract="0.49695853"
                           y3="0.02663"
                           yFract="0.00315521"
                           z3="6.43742"
                           zFract="0.28971287"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2096"
                           xFract="0.49876777"
                           y3="6.35639"
                           yFract="0.75312678"
                           z3="4.25141"
                           zFract="0.19133258"/>
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                           id="a30"
                           x3="2.14167"
                           xFract="0.25375237"
                           y3="2.0661"
                           yFract="0.24479858"
                           z3="6.35942"
                           zFract="0.28620252"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.00107109"
                           y3="4.19416"
                           yFract="0.49693839"
                           z3="6.38754"
                           zFract="0.28746805"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.32324"
                           xFract="0.74919905"
                           y3="0.01304"
                           yFract="0.00154502"
                           z3="4.24844"
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                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
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                     <bond atomRefs2="a38 a43" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
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                     <bond atomRefs2="a41 a50" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <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="2.06586"
                           xFract="0.24477014"
                           y3="6.22745"
                           yFract="0.73784953"
                           z3="9.99568"
                           zFract="0.44985059"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21756"
                           xFract="0.4997109"
                           y3="2.12579"
                           yFract="0.25187085"
                           z3="4.17578"
                           zFract="0.18792889"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31989"
                           xFract="0.74880213"
                           y3="4.21805"
                           yFract="0.49976896"
                           z3="4.21645"
                           zFract="0.18975923"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11118"
                           xFract="0.25013981"
                           y3="4.04869"
                           yFract="0.47970261"
                           z3="8.45378"
                           zFract="0.38045815"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.1124"
                           xFract="-0.01331754"
                           y3="6.30196"
                           yFract="0.74667773"
                           z3="8.5484"
                           zFract="0.38471647"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.00899"
                           xFract="-0.00106517"
                           y3="2.10861"
                           yFract="0.24983531"
                           z3="8.5459"
                           zFract="0.38460396"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32704"
                           xFract="0.74964929"
                           y3="6.34093"
                           yFract="0.75129502"
                           z3="6.33989"
                           zFract="0.28532358"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2773"
                           xFract="0.5067891"
                           y3="6.34791"
                           yFract="0.75212204"
                           z3="8.49439"
                           zFract="0.38228578"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34472"
                           xFract="0.75174408"
                           y3="4.18211"
                           yFract="0.49551066"
                           z3="8.44246"
                           zFract="0.37994869"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33132"
                           xFract="0.7501564"
                           y3="2.09788"
                           yFract="0.24856398"
                           z3="6.3323"
                           zFract="0.284982"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11345"
                           xFract="0.25040877"
                           y3="0.1045"
                           yFract="0.01238152"
                           z3="8.58322"
                           zFract="0.38628353"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19618"
                           xFract="0.49717773"
                           y3="4.19758"
                           yFract="0.4973436"
                           z3="6.36145"
                           zFract="0.28629388"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.00451"
                           xFract="-0.00053436"
                           y3="2.09682"
                           yFract="0.24843839"
                           z3="4.1831"
                           zFract="0.18825833"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24397"
                           xFract="0.50284005"
                           y3="2.10632"
                           yFract="0.24956398"
                           z3="8.64151"
                           zFract="0.38890684"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00626"
                           xFract="-0.00074171"
                           y3="6.32351"
                           yFract="0.74923104"
                           z3="4.23744"
                           zFract="0.19070387"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10994"
                           xFract="0.24999289"
                           y3="0.03972"
                           yFract="0.00470616"
                           z3="4.29572"
                           zFract="0.19332673"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19507"
                           xFract="0.49704621"
                           y3="0.02213"
                           yFract="0.00262204"
                           z3="6.44807"
                           zFract="0.29019217"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.20978"
                           xFract="0.4987891"
                           y3="6.35701"
                           yFract="0.75320024"
                           z3="4.25032"
                           zFract="0.19128353"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13751"
                           xFract="0.25325948"
                           y3="2.06149"
                           yFract="0.24425237"
                           z3="6.37043"
                           zFract="0.28669802"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00979"
                           xFract="0.00115995"
                           y3="4.19156"
                           yFract="0.49663033"
                           z3="6.38596"
                           zFract="0.28739694"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32177"
                           xFract="0.74902488"
                           y3="0.0135"
                           yFract="0.00159953"
                           z3="4.24922"
                           zFract="0.19123402"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03504"
                           xFract="0.00415166"
                           y3="0.01682"
                           yFract="0.00199289"
                           z3="6.43967"
                           zFract="0.28981413"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28628"
                           xFract="0.74481991"
                           y3="0.0428"
                           yFract="0.00507109"
                           z3="8.53509"
                           zFract="0.38411746"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08663"
                           xFract="0.24723104"
                           y3="6.33994"
                           yFract="0.75117773"
                           z3="6.22054"
                           zFract="0.2799523"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08371"
                           xFract="0.24688507"
                           y3="4.21532"
                           yFract="0.4994455"
                           z3="4.21304"
                           zFract="0.18960576"/>
                     <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="0.0090"
                           xFract="0.00106635"
                           y3="2.05897"
                           yFract="0.24395379"
                           z3="6.15787"
                           zFract="0.27713186"/>
                     <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="2.18416"
                           xFract="0.25878673"
                           y3="-0.16635"
                           yFract="-0.01970972"
                           z3="6.6182"
                           zFract="0.29784878"/>
                     <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="0.05536"
                           xFract="0.00655924"
                           y3="-0.01636"
                           yFract="-0.00193839"
                           z3="4.20774"
                           zFract="0.18936724"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02215"
                           xFract="-0.00262441"
                           y3="0.0720"
                           yFract="0.00853081"
                           z3="8.55809"
                           zFract="0.38515257"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.26849"
                           xFract="0.26877844"
                           y3="2.17594"
                           yFract="0.2578128"
                           z3="4.11808"
                           zFract="0.18533213"/>
                     <atom elementType="O"
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                           x3="1.90919"
                           xFract="0.22620735"
                           y3="2.10631"
                           yFract="0.2495628"
                           z3="8.56852"
                           zFract="0.38562196"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.17785"
                           xFract="0.49500592"
                           y3="2.13608"
                           yFract="0.25309005"
                           z3="6.11688"
                           zFract="0.27528713"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.2433"
                           xFract="0.73972749"
                           y3="0.0059"
                           yFract="0.00069905"
                           z3="6.35175"
                           zFract="0.28585734"/>
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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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                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.07318"
                           xFract="0.24563744"
                           y3="6.2239"
                           yFract="0.73742891"
                           z3="10.03134"
                           zFract="0.45145545"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2170"
                           xFract="0.49964455"
                           y3="2.12154"
                           yFract="0.2513673"
                           z3="4.18081"
                           zFract="0.18815527"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3190"
                           xFract="0.74869668"
                           y3="4.21984"
                           yFract="0.49998104"
                           z3="4.2171"
                           zFract="0.18978848"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10968"
                           xFract="0.24996209"
                           y3="4.05096"
                           yFract="0.47997156"
                           z3="8.46238"
                           zFract="0.38084518"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10664"
                           xFract="-0.01263507"
                           y3="6.30183"
                           yFract="0.74666232"
                           z3="8.56042"
                           zFract="0.38525743"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01207"
                           xFract="-0.00143009"
                           y3="2.1076"
                           yFract="0.24971564"
                           z3="8.55462"
                           zFract="0.3849964"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32406"
                           xFract="0.74929621"
                           y3="6.33992"
                           yFract="0.75117536"
                           z3="6.34736"
                           zFract="0.28565977"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26788"
                           xFract="0.50567299"
                           y3="6.3489"
                           yFract="0.75223934"
                           z3="8.51024"
                           zFract="0.3829991"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34691"
                           xFract="0.75200355"
                           y3="4.18289"
                           yFract="0.49560308"
                           z3="8.45163"
                           zFract="0.38036139"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32249"
                           xFract="0.74911019"
                           y3="2.09545"
                           yFract="0.24827607"
                           z3="6.33742"
                           zFract="0.28521242"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11489"
                           xFract="0.25057938"
                           y3="0.10319"
                           yFract="0.0122263"
                           z3="8.61436"
                           zFract="0.38768497"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19336"
                           xFract="0.4968436"
                           y3="4.19891"
                           yFract="0.49750118"
                           z3="6.36935"
                           zFract="0.28664941"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0084"
                           xFract="-0.00099526"
                           y3="2.09734"
                           yFract="0.2485"
                           z3="4.1772"
                           zFract="0.1879928"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24305"
                           xFract="0.50273104"
                           y3="2.10543"
                           yFract="0.24945853"
                           z3="8.65334"
                           zFract="0.38943924"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01115"
                           xFract="-0.00132109"
                           y3="6.32326"
                           yFract="0.74920142"
                           z3="4.24751"
                           zFract="0.19115707"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.11001"
                           xFract="0.25000118"
                           y3="0.0472"
                           yFract="0.00559242"
                           z3="4.29822"
                           zFract="0.19343924"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.19229"
                           xFract="0.49671682"
                           y3="0.01583"
                           yFract="0.00187559"
                           z3="6.46189"
                           zFract="0.29081413"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2130"
                           xFract="0.49917062"
                           y3="6.35806"
                           yFract="0.75332464"
                           z3="4.24887"
                           zFract="0.19121827"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13174"
                           xFract="0.25257583"
                           y3="2.05647"
                           yFract="0.24365758"
                           z3="6.38548"
                           zFract="0.28737534"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.01017"
                           xFract="0.00120498"
                           y3="4.18937"
                           yFract="0.49637085"
                           z3="6.38698"
                           zFract="0.28744284"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31985"
                           xFract="0.74879739"
                           y3="0.01086"
                           yFract="0.00128673"
                           z3="4.24992"
                           zFract="0.19126553"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04034"
                           xFract="0.00477962"
                           y3="0.01797"
                           yFract="0.00212915"
                           z3="6.44889"
                           zFract="0.29022907"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28777"
                           xFract="0.74499645"
                           y3="0.04241"
                           yFract="0.00502488"
                           z3="8.54352"
                           zFract="0.38449685"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08573"
                           xFract="0.24712441"
                           y3="6.3410"
                           yFract="0.75130332"
                           z3="6.23524"
                           zFract="0.28061386"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08443"
                           xFract="0.24697038"
                           y3="4.21529"
                           yFract="0.49944194"
                           z3="4.21312"
                           zFract="0.18960936"/>
                     <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="0.0120"
                           xFract="0.0014218"
                           y3="2.05511"
                           yFract="0.24349645"
                           z3="6.14407"
                           zFract="0.2765108"/>
                     <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="2.18648"
                           xFract="0.25906161"
                           y3="-0.16859"
                           yFract="-0.01997512"
                           z3="6.64822"
                           zFract="0.29919982"/>
                     <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="0.05258"
                           xFract="0.00622986"
                           y3="-0.03132"
                           yFract="-0.0037109"
                           z3="4.22131"
                           zFract="0.18997795"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0281"
                           xFract="-0.00332938"
                           y3="0.08279"
                           yFract="0.00980924"
                           z3="8.5790"
                           zFract="0.38609361"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.26159"
                           xFract="0.2679609"
                           y3="2.17075"
                           yFract="0.25719787"
                           z3="4.11714"
                           zFract="0.18528983"/>
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                           xFract="0.22544194"
                           y3="2.09909"
                           yFract="0.24870735"
                           z3="8.58217"
                           zFract="0.38623627"/>
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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="0.49439573"
                           y3="2.12507"
                           yFract="0.25178555"
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                           zFract="0.27568002"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.00767"
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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>
                  </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>
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                  <atomArray>
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                           xFract="0.24598815"
                           y3="6.22112"
                           yFract="0.73709953"
                           z3="10.05349"
                           zFract="0.4524523"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21707"
                           xFract="0.49965284"
                           y3="2.12061"
                           yFract="0.25125711"
                           z3="4.18443"
                           zFract="0.18831818"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3187"
                           xFract="0.74866114"
                           y3="4.22078"
                           yFract="0.50009242"
                           z3="4.21796"
                           zFract="0.18982718"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10915"
                           xFract="0.24989929"
                           y3="4.05172"
                           yFract="0.48006161"
                           z3="8.46612"
                           zFract="0.3810135"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10325"
                           xFract="-0.01223341"
                           y3="6.30223"
                           yFract="0.74670972"
                           z3="8.56566"
                           zFract="0.38549325"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01374"
                           xFract="-0.00162796"
                           y3="2.10694"
                           yFract="0.24963744"
                           z3="8.55909"
                           zFract="0.38519757"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3227"
                           xFract="0.74913507"
                           y3="6.33866"
                           yFract="0.75102607"
                           z3="6.35069"
                           zFract="0.28580963"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26292"
                           xFract="0.50508531"
                           y3="6.34949"
                           yFract="0.75230924"
                           z3="8.51792"
                           zFract="0.38334473"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34801"
                           xFract="0.75213389"
                           y3="4.18212"
                           yFract="0.49551185"
                           z3="8.45576"
                           zFract="0.38054725"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31792"
                           xFract="0.74856872"
                           y3="2.09467"
                           yFract="0.24818365"
                           z3="6.34052"
                           zFract="0.28535194"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11549"
                           xFract="0.25065047"
                           y3="0.10235"
                           yFract="0.01212678"
                           z3="8.63058"
                           zFract="0.38841494"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.19195"
                           xFract="0.49667654"
                           y3="4.19948"
                           yFract="0.49756872"
                           z3="6.37316"
                           zFract="0.28682088"/>
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                           id="a22"
                           x3="-0.01046"
                           xFract="-0.00123934"
                           y3="2.09778"
                           yFract="0.24855213"
                           z3="4.17324"
                           zFract="0.18781458"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24262"
                           xFract="0.50268009"
                           y3="2.10501"
                           yFract="0.24940877"
                           z3="8.65976"
                           zFract="0.38972817"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="-0.01351"
                           xFract="-0.00160071"
                           y3="6.32349"
                           yFract="0.74922867"
                           z3="4.25295"
                           zFract="0.19140189"/>
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                           id="a27"
                           x3="2.10982"
                           xFract="0.24997867"
                           y3="0.05083"
                           yFract="0.00602251"
                           z3="4.29893"
                           zFract="0.1934712"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1902"
                           xFract="0.49646919"
                           y3="0.01254"
                           yFract="0.00148578"
                           z3="6.46906"
                           zFract="0.29113681"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21512"
                           xFract="0.4994218"
                           y3="6.35866"
                           yFract="0.75339573"
                           z3="4.24831"
                           zFract="0.19119307"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12869"
                           xFract="0.25221445"
                           y3="2.05405"
                           yFract="0.24337085"
                           z3="6.39347"
                           zFract="0.28773492"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00118957"
                           y3="4.18838"
                           yFract="0.49625355"
                           z3="6.38847"
                           zFract="0.2875099"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.31894"
                           xFract="0.74868957"
                           y3="0.00885"
                           yFract="0.00104858"
                           z3="4.25055"
                           zFract="0.19129388"/>
                     <atom elementType="Zn"
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                           xFract="0.00509123"
                           y3="0.0181"
                           yFract="0.00214455"
                           z3="6.45387"
                           zFract="0.2904532"/>
                     <atom elementType="Zn"
                           id="a39"
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                           xFract="0.74515758"
                           y3="0.04271"
                           yFract="0.00506043"
                           z3="8.54826"
                           zFract="0.38471017"/>
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                           x3="2.08565"
                           xFract="0.24711493"
                           y3="6.34159"
                           yFract="0.75137322"
                           z3="6.24311"
                           zFract="0.28096805"/>
                     <atom elementType="Zn"
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                           x3="2.08424"
                           xFract="0.24694787"
                           y3="4.21508"
                           yFract="0.49941706"
                           z3="4.21345"
                           zFract="0.18962421"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                     <bond atomRefs2="a22 a67" order="S"/>
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                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
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                     <bond atomRefs2="a30 a43" order="S"/>
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                     <bond atomRefs2="a32 a42" order="S"/>
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                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
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                     <bond atomRefs2="a34 a63" order="S"/>
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                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
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                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.07896"
                           xFract="0.24632227"
                           y3="6.22044"
                           yFract="0.73701896"
                           z3="10.06489"
                           zFract="0.45296535"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21718"
                           xFract="0.49966588"
                           y3="2.12277"
                           yFract="0.25151303"
                           z3="4.18882"
                           zFract="0.18851575"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31831"
                           xFract="0.74861493"
                           y3="4.22047"
                           yFract="0.50005569"
                           z3="4.22037"
                           zFract="0.18993564"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10899"
                           xFract="0.24988033"
                           y3="4.04929"
                           yFract="0.4797737"
                           z3="8.4686"
                           zFract="0.38112511"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10057"
                           xFract="-0.01191588"
                           y3="6.30356"
                           yFract="0.7468673"
                           z3="8.56948"
                           zFract="0.38566517"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01528"
                           xFract="-0.00181043"
                           y3="2.10652"
                           yFract="0.24958768"
                           z3="8.56458"
                           zFract="0.38544464"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32197"
                           xFract="0.74904858"
                           y3="6.33627"
                           yFract="0.75074289"
                           z3="6.35414"
                           zFract="0.2859649"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26066"
                           xFract="0.50481754"
                           y3="6.35033"
                           yFract="0.75240877"
                           z3="8.52527"
                           zFract="0.38367552"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34866"
                           xFract="0.7522109"
                           y3="4.17882"
                           yFract="0.49512085"
                           z3="8.45807"
                           zFract="0.38065122"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31488"
                           xFract="0.74820853"
                           y3="2.09449"
                           yFract="0.24816232"
                           z3="6.3439"
                           zFract="0.28550405"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11575"
                           xFract="0.25068128"
                           y3="0.10174"
                           yFract="0.0120545"
                           z3="8.64662"
                           zFract="0.38913681"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.19086"
                           xFract="0.49654739"
                           y3="4.19868"
                           yFract="0.49747393"
                           z3="6.37636"
                           zFract="0.2869649"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01308"
                           xFract="-0.00154976"
                           y3="2.09824"
                           yFract="0.24860664"
                           z3="4.1678"
                           zFract="0.18756976"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24246"
                           xFract="0.50266114"
                           y3="2.10439"
                           yFract="0.24933531"
                           z3="8.66779"
                           zFract="0.39008956"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01416"
                           xFract="-0.00167773"
                           y3="6.32525"
                           yFract="0.7494372"
                           z3="4.25883"
                           zFract="0.19166652"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1089"
                           xFract="0.24986967"
                           y3="0.05309"
                           yFract="0.00629028"
                           z3="4.29819"
                           zFract="0.19343789"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18787"
                           xFract="0.49619313"
                           y3="0.00966"
                           yFract="0.00114455"
                           z3="6.47611"
                           zFract="0.2914541"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2172"
                           xFract="0.49966825"
                           y3="6.35948"
                           yFract="0.75349289"
                           z3="4.24872"
                           zFract="0.19121152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12558"
                           xFract="0.25184597"
                           y3="2.0520"
                           yFract="0.24312796"
                           z3="6.40204"
                           zFract="0.28812061"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00867"
                           xFract="0.00102725"
                           y3="4.18701"
                           yFract="0.49609123"
                           z3="6.39343"
                           zFract="0.28773312"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31839"
                           xFract="0.74862441"
                           y3="0.00649"
                           yFract="0.00076896"
                           z3="4.25306"
                           zFract="0.19140684"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04466"
                           xFract="0.00529147"
                           y3="0.01803"
                           yFract="0.00213626"
                           z3="6.46024"
                           zFract="0.29073987"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29148"
                           xFract="0.74543602"
                           y3="0.04372"
                           yFract="0.00518009"
                           z3="8.55475"
                           zFract="0.38500225"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.0861"
                           xFract="0.24716825"
                           y3="6.34179"
                           yFract="0.75139692"
                           z3="6.24995"
                           zFract="0.28127588"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.08255"
                           xFract="0.24674763"
                           y3="4.21482"
                           yFract="0.49938626"
                           z3="4.21487"
                           zFract="0.18968812"/>
                     <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="0.01681"
                           xFract="0.00199171"
                           y3="2.0536"
                           yFract="0.24331754"
                           z3="6.13462"
                           zFract="0.27608551"/>
                     <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="2.18683"
                           xFract="0.25910308"
                           y3="-0.17578"
                           yFract="-0.02082701"
                           z3="6.66932"
                           zFract="0.30014941"/>
                     <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="0.04731"
                           xFract="0.00560545"
                           y3="-0.04416"
                           yFract="-0.00523223"
                           z3="4.23046"
                           zFract="0.19038974"/>
                     <atom elementType="O"
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                           x3="-0.0329"
                           xFract="-0.0038981"
                           y3="0.09358"
                           yFract="0.01108768"
                           z3="8.60096"
                           zFract="0.38708191"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26734597"
                           y3="2.16187"
                           yFract="0.25614573"
                           z3="4.11424"
                           zFract="0.18515932"/>
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                           xFract="0.22442062"
                           y3="2.09932"
                           yFract="0.2487346"
                           z3="8.59547"
                           zFract="0.38683483"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49396327"
                           y3="2.11471"
                           yFract="0.25055806"
                           z3="6.12514"
                           zFract="0.27565887"/>
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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="0.74000474"
                           y3="0.00888"
                           yFract="0.00105213"
                           z3="6.3697"
                           zFract="0.28666517"/>
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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="0.4926327"
                           y3="0.14689"
                           yFract="0.01740403"
                           z3="4.17034"
                           zFract="0.18768407"/>
                     <atom elementType="O"
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                           x3="4.23231"
                           xFract="0.50145853"
                           y3="0.07494"
                           yFract="0.00887915"
                           z3="8.84657"
                           zFract="0.39813546"/>
                     <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="6.16471"
                           xFract="0.73041588"
                           y3="2.11211"
                           yFract="0.25025"
                           z3="4.25241"
                           zFract="0.19137759"/>
                     <atom elementType="O"
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                           x3="6.50143"
                           xFract="0.77031161"
                           y3="2.13831"
                           yFract="0.25335427"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.08206"
                           xFract="0.24668957"
                           y3="6.2185"
                           yFract="0.7367891"
                           z3="10.08375"
                           zFract="0.45381413"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21715"
                           xFract="0.49966232"
                           y3="2.12525"
                           yFract="0.25180687"
                           z3="4.1936"
                           zFract="0.18873087"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31786"
                           xFract="0.74856161"
                           y3="4.2198"
                           yFract="0.4999763"
                           z3="4.22383"
                           zFract="0.19009136"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.10896"
                           xFract="0.24987678"
                           y3="4.04558"
                           yFract="0.47933412"
                           z3="8.47181"
                           zFract="0.38126958"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.09767"
                           xFract="-0.01157227"
                           y3="6.3053"
                           yFract="0.74707346"
                           z3="8.57471"
                           zFract="0.38590054"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.0171"
                           xFract="-0.00202607"
                           y3="2.10647"
                           yFract="0.24958175"
                           z3="8.57228"
                           zFract="0.38579118"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.3211"
                           xFract="0.7489455"
                           y3="6.33319"
                           yFract="0.75037796"
                           z3="6.35901"
                           zFract="0.28618407"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25882"
                           xFract="0.50459953"
                           y3="6.35141"
                           yFract="0.75253673"
                           z3="8.53505"
                           zFract="0.38411566"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34922"
                           xFract="0.75227725"
                           y3="4.17435"
                           yFract="0.49459123"
                           z3="8.46086"
                           zFract="0.38077678"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3117"
                           xFract="0.74783175"
                           y3="2.09403"
                           yFract="0.24810782"
                           z3="6.34829"
                           zFract="0.28570162"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11603"
                           xFract="0.25071445"
                           y3="0.10121"
                           yFract="0.01199171"
                           z3="8.66697"
                           zFract="0.39005266"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18941"
                           xFract="0.49637559"
                           y3="4.19723"
                           yFract="0.49730213"
                           z3="6.38047"
                           zFract="0.28714986"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.0166"
                           xFract="-0.00196682"
                           y3="2.09879"
                           yFract="0.2486718"
                           z3="4.16115"
                           zFract="0.18727048"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24234"
                           xFract="0.50264692"
                           y3="2.10356"
                           yFract="0.24923697"
                           z3="8.67895"
                           zFract="0.39059181"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01435"
                           xFract="-0.00170024"
                           y3="6.32791"
                           yFract="0.74975237"
                           z3="4.26637"
                           zFract="0.19200585"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.1076"
                           xFract="0.24971564"
                           y3="0.05551"
                           yFract="0.00657701"
                           z3="4.29713"
                           zFract="0.19339019"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1851"
                           xFract="0.49586493"
                           y3="0.00621"
                           yFract="0.00073578"
                           z3="6.48503"
                           zFract="0.29185554"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2195"
                           xFract="0.49994076"
                           y3="6.36065"
                           yFract="0.75363152"
                           z3="4.24954"
                           zFract="0.19124842"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12164"
                           xFract="0.25137915"
                           y3="2.04934"
                           yFract="0.2428128"
                           z3="6.41328"
                           zFract="0.28862646"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00673"
                           xFract="0.00079739"
                           y3="4.1849"
                           yFract="0.49584123"
                           z3="6.40052"
                           zFract="0.28805221"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31767"
                           xFract="0.7485391"
                           y3="0.00371"
                           yFract="0.00043957"
                           z3="4.25708"
                           zFract="0.19158776"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04653"
                           xFract="0.00551303"
                           y3="0.01825"
                           yFract="0.00216232"
                           z3="6.46895"
                           zFract="0.29113186"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29444"
                           xFract="0.74578673"
                           y3="0.0450"
                           yFract="0.00533175"
                           z3="8.56383"
                           zFract="0.38541089"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08675"
                           xFract="0.24724526"
                           y3="6.34159"
                           yFract="0.75137322"
                           z3="6.25803"
                           zFract="0.28163951"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07995"
                           xFract="0.24643957"
                           y3="4.21446"
                           yFract="0.4993436"
                           z3="4.21709"
                           zFract="0.18978803"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="0.02056"
                           xFract="0.00243602"
                           y3="2.05409"
                           yFract="0.24337559"
                           z3="6.13051"
                           zFract="0.27590054"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.18579"
                           xFract="0.25897986"
                           y3="-0.18277"
                           yFract="-0.02165521"
                           z3="6.68032"
                           zFract="0.30064446"/>
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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="0.00507938"
                           y3="-0.05166"
                           yFract="-0.00612085"
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                           zFract="0.1905225"/>
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                           xFract="-0.00409834"
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                           yFract="0.01180332"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.46">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.24680806"
                           y3="6.21693"
                           yFract="0.73660308"
                           z3="10.09489"
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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="4.21701"
                           xFract="0.49964573"
                           y3="2.12614"
                           yFract="0.25191232"
                           z3="4.19512"
                           zFract="0.18879928"/>
                     <atom elementType="Ni"
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                           xFract="0.74854147"
                           y3="4.2193"
                           yFract="0.49991706"
                           z3="4.22559"
                           zFract="0.19017057"/>
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                           xFract="0.24988744"
                           y3="4.04354"
                           yFract="0.47909242"
                           z3="8.47325"
                           zFract="0.38133438"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.01146327"
                           y3="6.30608"
                           yFract="0.74716588"
                           z3="8.57722"
                           zFract="0.3860135"/>
                     <atom elementType="Ni"
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                           x3="-0.01779"
                           xFract="-0.00210782"
                           y3="2.10678"
                           yFract="0.24961848"
                           z3="8.57611"
                           zFract="0.38596355"/>
                     <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="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32076"
                           xFract="0.74890521"
                           y3="6.33182"
                           yFract="0.75021564"
                           z3="6.36144"
                           zFract="0.28629343"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.25872"
                           xFract="0.50458768"
                           y3="6.35187"
                           yFract="0.75259123"
                           z3="8.53957"
                           zFract="0.38431908"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34928"
                           xFract="0.75228436"
                           y3="4.17223"
                           yFract="0.49434005"
                           z3="8.46196"
                           zFract="0.38082628"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31081"
                           xFract="0.7477263"
                           y3="2.09368"
                           yFract="0.24806635"
                           z3="6.35025"
                           zFract="0.28578983"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11611"
                           xFract="0.25072393"
                           y3="0.10116"
                           yFract="0.01198578"
                           z3="8.67573"
                           zFract="0.39044689"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18874"
                           xFract="0.49629621"
                           y3="4.19631"
                           yFract="0.49719313"
                           z3="6.38228"
                           zFract="0.28723132"/>
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                           id="a22"
                           x3="-0.01826"
                           xFract="-0.00216351"
                           y3="2.09901"
                           yFract="0.24869787"
                           z3="4.15845"
                           zFract="0.18714896"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24234"
                           xFract="0.50264692"
                           y3="2.10317"
                           yFract="0.24919076"
                           z3="8.68442"
                           zFract="0.39083798"/>
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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="a26"
                           x3="-0.01401"
                           xFract="-0.00165995"
                           y3="6.32934"
                           yFract="0.7499218"
                           z3="4.26967"
                           zFract="0.19215437"/>
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                           id="a27"
                           x3="2.10696"
                           xFract="0.24963981"
                           y3="0.05624"
                           yFract="0.00666351"
                           z3="4.2966"
                           zFract="0.19336634"/>
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                           id="a28"
                           x3="4.18404"
                           xFract="0.49573934"
                           y3="0.00485"
                           yFract="0.00057464"
                           z3="6.48885"
                           zFract="0.29202745"/>
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                           id="a29"
                           x3="4.22025"
                           xFract="0.50002962"
                           y3="6.36126"
                           yFract="0.75370379"
                           z3="4.25011"
                           zFract="0.19127408"/>
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                           id="a30"
                           x3="2.11995"
                           xFract="0.25117891"
                           y3="2.04816"
                           yFract="0.24267299"
                           z3="6.41836"
                           zFract="0.28885509"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.00068246"
                           y3="4.18375"
                           yFract="0.49570498"
                           z3="6.40412"
                           zFract="0.28821422"/>
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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="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.31735"
                           xFract="0.74850118"
                           y3="0.00267"
                           yFract="0.00031635"
                           z3="4.25939"
                           zFract="0.19169172"/>
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                           xFract="0.00558649"
                           y3="0.01856"
                           yFract="0.00219905"
                           z3="6.47313"
                           zFract="0.29131998"/>
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                           xFract="0.7459372"
                           y3="0.04555"
                           yFract="0.00539692"
                           z3="8.56832"
                           zFract="0.38561296"/>
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                           x3="2.08709"
                           xFract="0.24728555"
                           y3="6.34119"
                           yFract="0.75132583"
                           z3="6.26109"
                           zFract="0.28177723"/>
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                           x3="2.07852"
                           xFract="0.24627014"
                           y3="4.21429"
                           yFract="0.49932346"
                           z3="4.21833"
                           zFract="0.18984383"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.02225"
                           xFract="0.00263626"
                           y3="2.05459"
                           yFract="0.24343483"
                           z3="6.12886"
                           zFract="0.27582628"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25888744"
                           y3="-0.18604"
                           yFract="-0.02204265"
                           z3="6.6854"
                           zFract="0.30087309"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="-0.05492"
                           yFract="-0.00650711"
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                     <bond atomRefs2="a21 a77" order="S"/>
                     <bond atomRefs2="a21 a75" order="S"/>
                     <bond atomRefs2="a21 a73" order="S"/>
                     <bond atomRefs2="a21 a78" order="S"/>
                     <bond atomRefs2="a21 a53" order="S"/>
                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" 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 a42" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a47" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.08307"
                           xFract="0.24680924"
                           y3="6.21612"
                           yFract="0.73650711"
                           z3="10.09787"
                           zFract="0.45444959"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21625"
                           xFract="0.49955569"
                           y3="2.12235"
                           yFract="0.25146327"
                           z3="4.18939"
                           zFract="0.1885414"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31787"
                           xFract="0.7485628"
                           y3="4.21805"
                           yFract="0.49976896"
                           z3="4.22756"
                           zFract="0.19025923"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11021"
                           xFract="0.25002488"
                           y3="4.04144"
                           yFract="0.4788436"
                           z3="8.47455"
                           zFract="0.38139289"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.09949"
                           xFract="-0.01178791"
                           y3="6.30583"
                           yFract="0.74713626"
                           z3="8.58138"
                           zFract="0.38620072"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01743"
                           xFract="-0.00206517"
                           y3="2.11005"
                           yFract="0.25000592"
                           z3="8.58195"
                           zFract="0.38622637"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32076"
                           xFract="0.74890521"
                           y3="6.33199"
                           yFract="0.75023578"
                           z3="6.36492"
                           zFract="0.28645005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26406"
                           xFract="0.50522038"
                           y3="6.3519"
                           yFract="0.75259479"
                           z3="8.5433"
                           zFract="0.38448695"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34748"
                           xFract="0.75207109"
                           y3="4.17169"
                           yFract="0.49427607"
                           z3="8.46263"
                           zFract="0.38085644"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31435"
                           xFract="0.74814573"
                           y3="2.09161"
                           yFract="0.24782109"
                           z3="6.35102"
                           zFract="0.28582448"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11607"
                           xFract="0.25071919"
                           y3="0.10327"
                           yFract="0.01223578"
                           z3="8.67663"
                           zFract="0.3904874"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18777"
                           xFract="0.49618128"
                           y3="4.19404"
                           yFract="0.49692417"
                           z3="6.38327"
                           zFract="0.28727588"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01964"
                           xFract="-0.00232701"
                           y3="2.09888"
                           yFract="0.24868246"
                           z3="4.16092"
                           zFract="0.18726013"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24281"
                           xFract="0.50270261"
                           y3="2.10294"
                           yFract="0.24916351"
                           z3="8.69156"
                           zFract="0.39115932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.01095"
                           xFract="-0.00129739"
                           y3="6.33156"
                           yFract="0.75018483"
                           z3="4.27048"
                           zFract="0.19219082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10667"
                           xFract="0.24960545"
                           y3="0.05408"
                           yFract="0.00640758"
                           z3="4.29663"
                           zFract="0.19336769"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18485"
                           xFract="0.49583531"
                           y3="0.00576"
                           yFract="0.00068246"
                           z3="6.48944"
                           zFract="0.29205401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21819"
                           xFract="0.49978555"
                           y3="6.36213"
                           yFract="0.75380687"
                           z3="4.25193"
                           zFract="0.19135599"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12004"
                           xFract="0.25118957"
                           y3="2.04713"
                           yFract="0.24255095"
                           z3="6.42142"
                           zFract="0.2889928"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00524"
                           xFract="0.00062085"
                           y3="4.18141"
                           yFract="0.49542773"
                           z3="6.40807"
                           zFract="0.28839199"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31697"
                           xFract="0.74845616"
                           y3="0.00448"
                           yFract="0.00053081"
                           z3="4.26419"
                           zFract="0.19190774"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04624"
                           xFract="0.00547867"
                           y3="0.02079"
                           yFract="0.00246327"
                           z3="6.47768"
                           zFract="0.29152475"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29505"
                           xFract="0.745859"
                           y3="0.04527"
                           yFract="0.00536374"
                           z3="8.57442"
                           zFract="0.38588749"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.0875"
                           xFract="0.24733412"
                           y3="6.33862"
                           yFract="0.75102133"
                           z3="6.25838"
                           zFract="0.28165527"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07606"
                           xFract="0.24597867"
                           y3="4.21391"
                           yFract="0.49927844"
                           z3="4.22106"
                           zFract="0.1899667"/>
                     <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="0.02266"
                           xFract="0.00268483"
                           y3="2.05645"
                           yFract="0.24365521"
                           z3="6.1281"
                           zFract="0.27579208"/>
                     <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="2.18196"
                           xFract="0.25852607"
                           y3="-0.18651"
                           yFract="-0.02209834"
                           z3="6.69303"
                           zFract="0.30121647"/>
                     <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="0.03723"
                           xFract="0.00441114"
                           y3="-0.05634"
                           yFract="-0.00667536"
                           z3="4.23069"
                           zFract="0.19040009"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00381517"
                           y3="0.10002"
                           yFract="0.01185071"
                           z3="8.62652"
                           zFract="0.38823222"/>
                     <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="0.26713389"
                           y3="2.15019"
                           yFract="0.25476185"
                           z3="4.10991"
                           zFract="0.18496445"/>
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                           xFract="0.22314455"
                           y3="2.10479"
                           yFract="0.2493827"
                           z3="8.61267"
                           zFract="0.38760891"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49309005"
                           y3="2.10751"
                           yFract="0.24970498"
                           z3="6.12004"
                           zFract="0.27542934"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.73986493"
                           y3="0.00567"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49410782"
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                           yFract="0.01846445"
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                           xFract="0.50154976"
                           y3="0.07652"
                           yFract="0.00906635"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                     <atom elementType="O"
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                           xFract="0.73058768"
                           y3="2.12232"
                           yFract="0.25145972"
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                           zFract="0.19204545"/>
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                           xFract="0.77045735"
                           y3="2.13788"
                           yFract="0.25330332"
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                           zFract="0.38033708"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="-0.04395"
                           xFract="-0.00520735"
                           y3="6.3790"
                           yFract="0.75580569"
                           z3="6.53044"
                           zFract="0.29389919"/>
                     <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="2.12872"
                           xFract="0.25221801"
                           y3="4.35915"
                           yFract="0.51648697"
                           z3="6.44755"
                           zFract="0.29016877"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.03975"
                           xFract="-0.00470972"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.49">
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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="6.2149"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.49954621"
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                           yFract="0.47846919"
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                           z3="0.0000"
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                           y3="2.1100"
                           yFract="0.2500"
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                           z3="8.5876"
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                           yFract="0.25058768"
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                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.33225"
                           yFract="0.75026659"
                           z3="6.37013"
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                           y3="6.35193"
                           yFract="0.75259834"
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                           zFract="0.38473942"/>
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                           y3="4.17089"
                           yFract="0.49418128"
                           z3="8.46363"
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                           xFract="0.2500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.08851"
                           yFract="0.24745379"
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                           y3="0.10642"
                           yFract="0.012609"
                           z3="8.67797"
                           zFract="0.3905477"/>
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           xFract="0.7500"
                           y3="2.1100"
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                           y3="2.10258"
                           yFract="0.24912085"
                           z3="8.70226"
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                           xFract="0.0000"
                           y3="4.2200"
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                           yFract="0.75058057"
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                           y3="0.05082"
                           yFract="0.00602133"
                           z3="4.29667"
                           zFract="0.19336949"/>
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                           xFract="0.49598104"
                           y3="0.00712"
                           yFract="0.0008436"
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                           zFract="0.29209361"/>
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                           xFract="0.49941825"
                           y3="6.36344"
                           yFract="0.75396209"
                           z3="4.25465"
                           zFract="0.1914784"/>
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                           xFract="0.25120498"
                           y3="2.04558"
                           yFract="0.2423673"
                           z3="6.4260"
                           zFract="0.28919892"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.0000"
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                     <bond atomRefs2="a37 a60" order="S"/>
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                     <bond atomRefs2="a40 a65" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <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="2.0827"
                           xFract="0.2467654"
                           y3="6.21512"
                           yFract="0.73638863"
                           z3="10.10073"
                           zFract="0.45457831"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21616"
                           xFract="0.49954502"
                           y3="2.1206"
                           yFract="0.25125592"
                           z3="4.18509"
                           zFract="0.18834788"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31776"
                           xFract="0.74854976"
                           y3="4.21715"
                           yFract="0.49966232"
                           z3="4.23047"
                           zFract="0.19039019"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11219"
                           xFract="0.25025948"
                           y3="4.0393"
                           yFract="0.47859005"
                           z3="8.47601"
                           zFract="0.3814586"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.1028"
                           xFract="-0.01218009"
                           y3="6.30542"
                           yFract="0.74708768"
                           z3="8.58704"
                           zFract="0.38645545"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01761"
                           xFract="-0.00208649"
                           y3="2.11344"
                           yFract="0.25040758"
                           z3="8.5917"
                           zFract="0.38666517"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32116"
                           xFract="0.74895261"
                           y3="6.33206"
                           yFract="0.75024408"
                           z3="6.36905"
                           zFract="0.28663591"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.27032"
                           xFract="0.50596209"
                           y3="6.35202"
                           yFract="0.752609"
                           z3="8.54814"
                           zFract="0.38470477"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.34425"
                           xFract="0.75168839"
                           y3="4.17077"
                           yFract="0.49416706"
                           z3="8.46376"
                           zFract="0.38090729"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.31911"
                           xFract="0.74870972"
                           y3="2.08941"
                           yFract="0.24756043"
                           z3="6.35296"
                           zFract="0.28591179"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11612"
                           xFract="0.25072512"
                           y3="0.10492"
                           yFract="0.01243128"
                           z3="8.67764"
                           zFract="0.39053285"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18654"
                           xFract="0.49603555"
                           y3="4.19075"
                           yFract="0.49653436"
                           z3="6.38428"
                           zFract="0.28732133"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.02094"
                           xFract="-0.00248104"
                           y3="2.09893"
                           yFract="0.24868839"
                           z3="4.16405"
                           zFract="0.18740099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2437"
                           xFract="0.50280806"
                           y3="2.10256"
                           yFract="0.24911848"
                           z3="8.70223"
                           zFract="0.39163951"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00734"
                           xFract="-0.00086967"
                           y3="6.33471"
                           yFract="0.75055806"
                           z3="4.27101"
                           zFract="0.19221467"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10644"
                           xFract="0.2495782"
                           y3="0.05089"
                           yFract="0.00602962"
                           z3="4.29735"
                           zFract="0.19340009"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.18409"
                           xFract="0.49574526"
                           y3="0.00761"
                           yFract="0.00090166"
                           z3="6.48983"
                           zFract="0.29207156"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21613"
                           xFract="0.49954147"
                           y3="6.36297"
                           yFract="0.7539064"
                           z3="4.25489"
                           zFract="0.1914892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12107"
                           xFract="0.25131161"
                           y3="2.04525"
                           yFract="0.2423282"
                           z3="6.42496"
                           zFract="0.28915212"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.0047"
                           xFract="0.00055687"
                           y3="4.17871"
                           yFract="0.49510782"
                           z3="6.41355"
                           zFract="0.28863861"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31677"
                           xFract="0.74843246"
                           y3="0.00661"
                           yFract="0.00078318"
                           z3="4.27056"
                           zFract="0.19219442"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04542"
                           xFract="0.00538152"
                           y3="0.0230"
                           yFract="0.00272512"
                           z3="6.48504"
                           zFract="0.29185599"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29379"
                           xFract="0.74570972"
                           y3="0.04525"
                           yFract="0.00536137"
                           z3="8.58388"
                           zFract="0.38631323"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08815"
                           xFract="0.24741114"
                           y3="6.33799"
                           yFract="0.75094668"
                           z3="6.25521"
                           zFract="0.2815126"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07308"
                           xFract="0.24562559"
                           y3="4.21266"
                           yFract="0.49913033"
                           z3="4.22523"
                           zFract="0.19015437"/>
                     <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="0.0226"
                           xFract="0.00267773"
                           y3="2.05877"
                           yFract="0.24393009"
                           z3="6.1279"
                           zFract="0.27578308"/>
                     <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="2.17779"
                           xFract="0.25803199"
                           y3="-0.18699"
                           yFract="-0.02215521"
                           z3="6.70184"
                           zFract="0.30161296"/>
                     <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="0.03201"
                           xFract="0.00379265"
                           y3="-0.05755"
                           yFract="-0.00681872"
                           z3="4.22543"
                           zFract="0.19016337"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.02964"
                           xFract="-0.00351185"
                           y3="0.09688"
                           yFract="0.01147867"
                           z3="8.63231"
                           zFract="0.3884928"/>
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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="0.26725592"
                           y3="2.14734"
                           yFract="0.25442417"
                           z3="4.10848"
                           zFract="0.18490009"/>
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                           xFract="0.22297749"
                           y3="2.10495"
                           yFract="0.24940166"
                           z3="8.61977"
                           zFract="0.38792844"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.15699"
                           xFract="0.49253436"
                           y3="2.10776"
                           yFract="0.2497346"
                           z3="6.11955"
                           zFract="0.27540729"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" 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 a42" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.08081"
                           xFract="0.24654147"
                           y3="6.2151"
                           yFract="0.73638626"
                           z3="10.09689"
                           zFract="0.45440549"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21844"
                           xFract="0.49981517"
                           y3="2.12437"
                           yFract="0.25170261"
                           z3="4.18977"
                           zFract="0.18855851"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31704"
                           xFract="0.74846445"
                           y3="4.21996"
                           yFract="0.49999526"
                           z3="4.23428"
                           zFract="0.19056166"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.1145"
                           xFract="0.25053318"
                           y3="4.03985"
                           yFract="0.47865521"
                           z3="8.47653"
                           zFract="0.381482"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10447"
                           xFract="-0.01237796"
                           y3="6.30442"
                           yFract="0.74696919"
                           z3="8.59217"
                           zFract="0.38668632"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01828"
                           xFract="-0.00216588"
                           y3="2.1128"
                           yFract="0.25033175"
                           z3="8.60975"
                           zFract="0.3874775"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32303"
                           xFract="0.74917417"
                           y3="6.33207"
                           yFract="0.75024526"
                           z3="6.37157"
                           zFract="0.28674932"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.27186"
                           xFract="0.50614455"
                           y3="6.35276"
                           yFract="0.75269668"
                           z3="8.55164"
                           zFract="0.38486229"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33837"
                           xFract="0.75099171"
                           y3="4.16913"
                           yFract="0.49397275"
                           z3="8.46743"
                           zFract="0.38107246"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32377"
                           xFract="0.74926185"
                           y3="2.08879"
                           yFract="0.24748697"
                           z3="6.35986"
                           zFract="0.28622232"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1165"
                           xFract="0.25077014"
                           y3="0.10302"
                           yFract="0.01220616"
                           z3="8.68013"
                           zFract="0.39064491"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18526"
                           xFract="0.49588389"
                           y3="4.18798"
                           yFract="0.49620616"
                           z3="6.3852"
                           zFract="0.28736274"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01995"
                           xFract="-0.00236374"
                           y3="2.10014"
                           yFract="0.24883175"
                           z3="4.16602"
                           zFract="0.18748965"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24529"
                           xFract="0.50299645"
                           y3="2.10178"
                           yFract="0.24902607"
                           z3="8.71813"
                           zFract="0.39235509"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00661"
                           xFract="-0.00078318"
                           y3="6.33871"
                           yFract="0.75103199"
                           z3="4.2696"
                           zFract="0.19215122"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10716"
                           xFract="0.24966351"
                           y3="0.04764"
                           yFract="0.00564455"
                           z3="4.30012"
                           zFract="0.19352475"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17771"
                           xFract="0.49498934"
                           y3="0.0120"
                           yFract="0.0014218"
                           z3="6.48886"
                           zFract="0.2920279"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.21816"
                           xFract="0.49978199"
                           y3="6.36275"
                           yFract="0.75388033"
                           z3="4.25946"
                           zFract="0.19169487"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12459"
                           xFract="0.25172867"
                           y3="2.04127"
                           yFract="0.24185664"
                           z3="6.42718"
                           zFract="0.28925203"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00511"
                           xFract="0.00060545"
                           y3="4.17817"
                           yFract="0.49504384"
                           z3="6.42024"
                           zFract="0.28893969"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31746"
                           xFract="0.74851422"
                           y3="0.00711"
                           yFract="0.00084242"
                           z3="4.27673"
                           zFract="0.1924721"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04472"
                           xFract="0.00529858"
                           y3="0.02251"
                           yFract="0.00266706"
                           z3="6.49755"
                           zFract="0.29241899"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29119"
                           xFract="0.74540166"
                           y3="0.04609"
                           yFract="0.0054609"
                           z3="8.59775"
                           zFract="0.38693744"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.0893"
                           xFract="0.24754739"
                           y3="6.34267"
                           yFract="0.75150118"
                           z3="6.25439"
                           zFract="0.2814757"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07099"
                           xFract="0.24537796"
                           y3="4.20868"
                           yFract="0.49865877"
                           z3="4.23131"
                           zFract="0.19042799"/>
                     <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="0.02081"
                           xFract="0.00246564"
                           y3="2.05916"
                           yFract="0.2439763"
                           z3="6.13142"
                           zFract="0.27594149"/>
                     <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="2.17261"
                           xFract="0.25741825"
                           y3="-0.18373"
                           yFract="-0.02176896"
                           z3="6.70449"
                           zFract="0.30173222"/>
                     <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="0.02426"
                           xFract="0.00287441"
                           y3="-0.05582"
                           yFract="-0.00661374"
                           z3="4.21807"
                           zFract="0.18983213"/>
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                           id="a48"
                           x3="-0.03198"
                           xFract="-0.0037891"
                           y3="0.09235"
                           yFract="0.01094194"
                           z3="8.63786"
                           zFract="0.38874257"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26719431"
                           y3="2.13969"
                           yFract="0.25351777"
                           z3="4.10464"
                           zFract="0.18472727"/>
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                           xFract="0.22297275"
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                           yFract="0.24968839"
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                           zFract="0.38851935"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           yFract="0.24944313"
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                           zFract="0.27526328"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
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                     <bond atomRefs2="a39 a61" 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.54">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.08001"
                           xFract="0.24644668"
                           y3="6.21564"
                           yFract="0.73645024"
                           z3="10.09327"
                           zFract="0.45424257"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.21869"
                           xFract="0.49984479"
                           y3="2.12177"
                           yFract="0.25139455"
                           z3="4.19005"
                           zFract="0.18857111"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31722"
                           xFract="0.74848578"
                           y3="4.22179"
                           yFract="0.50021209"
                           z3="4.23538"
                           zFract="0.19061116"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11436"
                           xFract="0.25051659"
                           y3="4.04048"
                           yFract="0.47872986"
                           z3="8.47663"
                           zFract="0.3814865"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10446"
                           xFract="-0.01237678"
                           y3="6.30386"
                           yFract="0.74690284"
                           z3="8.5929"
                           zFract="0.38671917"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01728"
                           xFract="-0.00204739"
                           y3="2.11184"
                           yFract="0.25021801"
                           z3="8.61661"
                           zFract="0.38778623"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32371"
                           xFract="0.74925474"
                           y3="6.33243"
                           yFract="0.75028791"
                           z3="6.37226"
                           zFract="0.28678038"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.27068"
                           xFract="0.50600474"
                           y3="6.35321"
                           yFract="0.75275"
                           z3="8.55194"
                           zFract="0.38487579"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33667"
                           xFract="0.75079028"
                           y3="4.16863"
                           yFract="0.49391351"
                           z3="8.46985"
                           zFract="0.38118137"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32489"
                           xFract="0.74939455"
                           y3="2.08849"
                           yFract="0.24745142"
                           z3="6.36351"
                           zFract="0.28638659"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11661"
                           xFract="0.25078318"
                           y3="0.10248"
                           yFract="0.01214218"
                           z3="8.68243"
                           zFract="0.39074842"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a21"
                           x3="4.18472"
                           xFract="0.49581991"
                           y3="4.18824"
                           yFract="0.49623697"
                           z3="6.38616"
                           zFract="0.28740594"/>
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                           id="a22"
                           x3="-0.01916"
                           xFract="-0.00227014"
                           y3="2.10089"
                           yFract="0.24892062"
                           z3="4.16605"
                           zFract="0.187491"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24562"
                           xFract="0.50303555"
                           y3="2.10137"
                           yFract="0.24897749"
                           z3="8.72392"
                           zFract="0.39261566"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="-0.00748"
                           xFract="-0.00088626"
                           y3="6.34008"
                           yFract="0.75119431"
                           z3="4.26898"
                           zFract="0.19212331"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10768"
                           xFract="0.24972512"
                           y3="0.04739"
                           yFract="0.00561493"
                           z3="4.30088"
                           zFract="0.19355896"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17599"
                           xFract="0.49478555"
                           y3="0.01368"
                           yFract="0.00162085"
                           z3="6.48845"
                           zFract="0.29200945"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22024"
                           xFract="0.50002844"
                           y3="6.36265"
                           yFract="0.75386848"
                           z3="4.2607"
                           zFract="0.19175068"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12532"
                           xFract="0.25181517"
                           y3="2.03969"
                           yFract="0.24166943"
                           z3="6.42806"
                           zFract="0.28929163"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00562"
                           xFract="0.00066588"
                           y3="4.17868"
                           yFract="0.49510427"
                           z3="6.4226"
                           zFract="0.2890459"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.31764"
                           xFract="0.74853555"
                           y3="0.00664"
                           yFract="0.00078673"
                           z3="4.27838"
                           zFract="0.19254635"/>
                     <atom elementType="Zn"
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                           x3="0.04362"
                           xFract="0.00516825"
                           y3="0.02211"
                           yFract="0.00261967"
                           z3="6.50205"
                           zFract="0.29262151"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.29031"
                           xFract="0.74529739"
                           y3="0.04616"
                           yFract="0.00546919"
                           z3="8.60192"
                           zFract="0.38712511"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.08977"
                           xFract="0.24760308"
                           y3="6.34144"
                           yFract="0.75135545"
                           z3="6.2549"
                           zFract="0.28149865"/>
                     <atom elementType="Zn"
                           id="a41"
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                     <bond atomRefs2="a33 a44" order="S"/>
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                     <bond atomRefs2="a34 a63" order="S"/>
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                     <bond atomRefs2="a35 a49" order="S"/>
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
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                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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="2.0787"
                           xFract="0.24629147"
                           y3="6.21493"
                           yFract="0.73636611"
                           z3="10.0945"
                           zFract="0.45429793"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.21914"
                           xFract="0.4998981"
                           y3="2.11979"
                           yFract="0.25115995"
                           z3="4.18983"
                           zFract="0.18856121"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31741"
                           xFract="0.74850829"
                           y3="4.22312"
                           yFract="0.50036967"
                           z3="4.23637"
                           zFract="0.19065572"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11379"
                           xFract="0.25044905"
                           y3="4.04056"
                           yFract="0.47873934"
                           z3="8.47705"
                           zFract="0.3815054"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10452"
                           xFract="-0.01238389"
                           y3="6.3032"
                           yFract="0.74682464"
                           z3="8.59321"
                           zFract="0.38673312"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01688"
                           xFract="-0.0020"
                           y3="2.11096"
                           yFract="0.25011374"
                           z3="8.62279"
                           zFract="0.38806436"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32412"
                           xFract="0.74930332"
                           y3="6.3329"
                           yFract="0.7503436"
                           z3="6.37332"
                           zFract="0.28682808"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26938"
                           xFract="0.50585071"
                           y3="6.35373"
                           yFract="0.75281161"
                           z3="8.55199"
                           zFract="0.38487804"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33551"
                           xFract="0.75065284"
                           y3="4.16824"
                           yFract="0.4938673"
                           z3="8.4726"
                           zFract="0.38130513"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32571"
                           xFract="0.74949171"
                           y3="2.08812"
                           yFract="0.24740758"
                           z3="6.36723"
                           zFract="0.28655401"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11669"
                           xFract="0.25079265"
                           y3="0.10243"
                           yFract="0.01213626"
                           z3="8.68471"
                           zFract="0.39085104"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18452"
                           xFract="0.49579621"
                           y3="4.18854"
                           yFract="0.49627251"
                           z3="6.38725"
                           zFract="0.287455"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01851"
                           xFract="-0.00219313"
                           y3="2.10166"
                           yFract="0.24901185"
                           z3="4.16655"
                           zFract="0.1875135"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24576"
                           xFract="0.50305213"
                           y3="2.10106"
                           yFract="0.24894076"
                           z3="8.7293"
                           zFract="0.39285779"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00834"
                           xFract="-0.00098815"
                           y3="6.34164"
                           yFract="0.75137915"
                           z3="4.26847"
                           zFract="0.19210036"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10798"
                           xFract="0.24976066"
                           y3="0.0473"
                           yFract="0.00560427"
                           z3="4.30158"
                           zFract="0.19359046"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.1751"
                           xFract="0.49468009"
                           y3="0.01539"
                           yFract="0.00182346"
                           z3="6.48826"
                           zFract="0.2920009"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22221"
                           xFract="0.50026185"
                           y3="6.36251"
                           yFract="0.7538519"
                           z3="4.26143"
                           zFract="0.19178353"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12583"
                           xFract="0.25187559"
                           y3="2.03809"
                           yFract="0.24147986"
                           z3="6.42925"
                           zFract="0.28934518"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00586"
                           xFract="0.00069431"
                           y3="4.17893"
                           yFract="0.49513389"
                           z3="6.42486"
                           zFract="0.28914761"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31798"
                           xFract="0.74857583"
                           y3="0.00643"
                           yFract="0.00076185"
                           z3="4.27991"
                           zFract="0.19261521"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.04198"
                           xFract="0.00497393"
                           y3="0.02207"
                           yFract="0.00261493"
                           z3="6.50598"
                           zFract="0.29279838"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28962"
                           xFract="0.74521564"
                           y3="0.04603"
                           yFract="0.00545379"
                           z3="8.60535"
                           zFract="0.38727948"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09018"
                           xFract="0.24765166"
                           y3="6.34019"
                           yFract="0.75120735"
                           z3="6.25538"
                           zFract="0.28152025"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.06996"
                           xFract="0.24525592"
                           y3="4.20608"
                           yFract="0.49835071"
                           z3="4.23457"
                           zFract="0.19057471"/>
                     <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="0.0205"
                           xFract="0.00242891"
                           y3="2.05715"
                           yFract="0.24373815"
                           z3="6.13506"
                           zFract="0.27610531"/>
                     <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="2.1684"
                           xFract="0.25691943"
                           y3="-0.17687"
                           yFract="-0.02095616"
                           z3="6.70271"
                           zFract="0.30165212"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.01956"
                           xFract="0.00231754"
                           y3="-0.05372"
                           yFract="-0.00636493"
                           z3="4.21438"
                           zFract="0.18966607"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00420142"
                           y3="0.09039"
                           yFract="0.01070972"
                           z3="8.6427"
                           zFract="0.3889604"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26710782"
                           y3="2.13294"
                           yFract="0.25271801"
                           z3="4.10152"
                           zFract="0.18458686"/>
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                           x3="1.88148"
                           xFract="0.22292417"
                           y3="2.10789"
                           yFract="0.24975"
                           z3="8.6444"
                           zFract="0.3890369"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.1578"
                           xFract="0.49263033"
                           y3="2.10365"
                           yFract="0.24924763"
                           z3="6.11683"
                           zFract="0.27528488"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74066943"
                           y3="0.00209"
                           yFract="0.00024763"
                           z3="6.40106"
                           zFract="0.28807651"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49652607"
                           y3="0.15923"
                           yFract="0.01886611"
                           z3="4.16404"
                           zFract="0.18740054"/>
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                           xFract="0.50162559"
                           y3="0.07474"
                           yFract="0.00885545"
                           z3="8.87796"
                           zFract="0.39954815"/>
                     <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="6.17224"
                           xFract="0.73130806"
                           y3="2.13293"
                           yFract="0.25271682"
                           z3="4.28018"
                           zFract="0.19262736"/>
                     <atom elementType="O"
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                           x3="6.50168"
                           xFract="0.77034123"
                           y3="2.13319"
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                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.07783"
                           xFract="0.24618839"
                           y3="6.21512"
                           yFract="0.73638863"
                           z3="10.09149"
                           zFract="0.45416247"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22045"
                           xFract="0.50005332"
                           y3="2.12107"
                           yFract="0.25131161"
                           z3="4.18906"
                           zFract="0.18852655"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31738"
                           xFract="0.74850474"
                           y3="4.22255"
                           yFract="0.50030213"
                           z3="4.23711"
                           zFract="0.19068902"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11248"
                           xFract="0.25029384"
                           y3="4.03889"
                           yFract="0.47854147"
                           z3="8.4782"
                           zFract="0.38155716"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10499"
                           xFract="-0.01243957"
                           y3="6.30239"
                           yFract="0.74672867"
                           z3="8.59276"
                           zFract="0.38671287"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01835"
                           xFract="-0.00217417"
                           y3="2.11076"
                           yFract="0.25009005"
                           z3="8.62687"
                           zFract="0.38824797"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32373"
                           xFract="0.74925711"
                           y3="6.33343"
                           yFract="0.7504064"
                           z3="6.37549"
                           zFract="0.28692574"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26856"
                           xFract="0.50575355"
                           y3="6.3544"
                           yFract="0.752891"
                           z3="8.55171"
                           zFract="0.38486544"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33561"
                           xFract="0.75066469"
                           y3="4.16814"
                           yFract="0.49385545"
                           z3="8.47573"
                           zFract="0.38144599"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32589"
                           xFract="0.74951303"
                           y3="2.08768"
                           yFract="0.24735545"
                           z3="6.37027"
                           zFract="0.28669082"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11669"
                           xFract="0.25079265"
                           y3="0.10379"
                           yFract="0.01229739"
                           z3="8.68593"
                           zFract="0.39090594"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18527"
                           xFract="0.49588507"
                           y3="4.18834"
                           yFract="0.49624882"
                           z3="6.38849"
                           zFract="0.2875108"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01864"
                           xFract="-0.00220853"
                           y3="2.10235"
                           yFract="0.2490936"
                           z3="4.16831"
                           zFract="0.18759271"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2454"
                           xFract="0.50300948"
                           y3="2.10118"
                           yFract="0.24895498"
                           z3="8.73337"
                           zFract="0.39304095"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00867"
                           xFract="-0.00102725"
                           y3="6.34354"
                           yFract="0.75160427"
                           z3="4.26838"
                           zFract="0.19209631"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10767"
                           xFract="0.24972393"
                           y3="0.04726"
                           yFract="0.00559953"
                           z3="4.30191"
                           zFract="0.19360531"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17612"
                           xFract="0.49480095"
                           y3="0.01699"
                           yFract="0.00201303"
                           z3="6.48883"
                           zFract="0.29202655"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22325"
                           xFract="0.50038507"
                           y3="6.36224"
                           yFract="0.75381991"
                           z3="4.26085"
                           zFract="0.19175743"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12601"
                           xFract="0.25189692"
                           y3="2.03662"
                           yFract="0.24130569"
                           z3="6.43113"
                           zFract="0.28942979"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00517"
                           xFract="0.00061256"
                           y3="4.17815"
                           yFract="0.49504147"
                           z3="6.42674"
                           zFract="0.28923222"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.31882"
                           xFract="0.74867536"
                           y3="0.00735"
                           yFract="0.00087085"
                           z3="4.28114"
                           zFract="0.19267057"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03935"
                           xFract="0.00466232"
                           y3="0.0230"
                           yFract="0.00272512"
                           z3="6.50832"
                           zFract="0.29290369"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.2894"
                           xFract="0.74518957"
                           y3="0.04541"
                           yFract="0.00538033"
                           z3="8.60703"
                           zFract="0.38735509"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09041"
                           xFract="0.24767891"
                           y3="6.34035"
                           yFract="0.7512263"
                           z3="6.25556"
                           zFract="0.28152835"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07035"
                           xFract="0.24530213"
                           y3="4.2057"
                           yFract="0.49830569"
                           z3="4.23418"
                           zFract="0.19055716"/>
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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="0.02191"
                           xFract="0.00259597"
                           y3="2.05644"
                           yFract="0.24365403"
                           z3="6.13607"
                           zFract="0.27615077"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.16614"
                           xFract="0.25665166"
                           y3="-0.17474"
                           yFract="-0.02070379"
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                           zFract="0.30160981"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00214218"
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                           yFract="-0.00631635"
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                           zFract="0.18962916"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.07652"
                           xFract="0.24603318"
                           y3="6.21539"
                           yFract="0.73642062"
                           z3="10.08697"
                           zFract="0.45395905"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.2224"
                           xFract="0.50028436"
                           y3="2.12299"
                           yFract="0.2515391"
                           z3="4.18791"
                           zFract="0.1884748"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31733"
                           xFract="0.74849882"
                           y3="4.2217"
                           yFract="0.50020142"
                           z3="4.23824"
                           zFract="0.19073987"/>
                     <atom elementType="Ni"
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                           x3="2.1105"
                           xFract="0.25005924"
                           y3="4.03639"
                           yFract="0.47824526"
                           z3="8.47991"
                           zFract="0.38163411"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.1057"
                           xFract="-0.0125237"
                           y3="6.30118"
                           yFract="0.74658531"
                           z3="8.5921"
                           zFract="0.38668317"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.02057"
                           xFract="-0.0024372"
                           y3="2.11046"
                           yFract="0.2500545"
                           z3="8.63298"
                           zFract="0.38852295"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32313"
                           xFract="0.74918602"
                           y3="6.33422"
                           yFract="0.7505"
                           z3="6.37875"
                           zFract="0.28707246"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26733"
                           xFract="0.50560782"
                           y3="6.35539"
                           yFract="0.75300829"
                           z3="8.5513"
                           zFract="0.38484698"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33577"
                           xFract="0.75068365"
                           y3="4.1680"
                           yFract="0.49383886"
                           z3="8.48043"
                           zFract="0.38165752"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32615"
                           xFract="0.74954384"
                           y3="2.08703"
                           yFract="0.24727844"
                           z3="6.37484"
                           zFract="0.28689649"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11668"
                           xFract="0.25079147"
                           y3="0.10583"
                           yFract="0.0125391"
                           z3="8.68775"
                           zFract="0.39098785"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18639"
                           xFract="0.49601777"
                           y3="4.18803"
                           yFract="0.49621209"
                           z3="6.39036"
                           zFract="0.28759496"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01882"
                           xFract="-0.00222986"
                           y3="2.10338"
                           yFract="0.24921564"
                           z3="4.17095"
                           zFract="0.18771152"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24486"
                           xFract="0.5029455"
                           y3="2.10134"
                           yFract="0.24897393"
                           z3="8.73948"
                           zFract="0.39331593"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a26"
                           x3="-0.00917"
                           xFract="-0.00108649"
                           y3="6.3464"
                           yFract="0.75194313"
                           z3="4.26825"
                           zFract="0.19209046"/>
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                           id="a27"
                           x3="2.10721"
                           xFract="0.24966943"
                           y3="0.04721"
                           yFract="0.0055936"
                           z3="4.30241"
                           zFract="0.19362781"/>
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                           id="a28"
                           x3="4.17764"
                           xFract="0.49498104"
                           y3="0.01937"
                           yFract="0.00229502"
                           z3="6.48967"
                           zFract="0.29206436"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2248"
                           xFract="0.50056872"
                           y3="6.36185"
                           yFract="0.7537737"
                           z3="4.25998"
                           zFract="0.19171827"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12628"
                           xFract="0.25192891"
                           y3="2.03441"
                           yFract="0.24104384"
                           z3="6.43395"
                           zFract="0.28955671"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00414"
                           xFract="0.00049052"
                           y3="4.17698"
                           yFract="0.49490284"
                           z3="6.42955"
                           zFract="0.28935869"/>
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                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32007"
                           xFract="0.74882346"
                           y3="0.00875"
                           yFract="0.00103673"
                           z3="4.28297"
                           zFract="0.19275293"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0354"
                           xFract="0.00419431"
                           y3="0.02439"
                           yFract="0.00288981"
                           z3="6.51185"
                           zFract="0.29306256"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28908"
                           xFract="0.74515166"
                           y3="0.04448"
                           yFract="0.00527014"
                           z3="8.60955"
                           zFract="0.3874685"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09075"
                           xFract="0.24771919"
                           y3="6.34058"
                           yFract="0.75125355"
                           z3="6.25584"
                           zFract="0.28154095"/>
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                           id="a41"
                           x3="2.07094"
                           xFract="0.24537204"
                           y3="4.20514"
                           yFract="0.49823934"
                           z3="4.2336"
                           zFract="0.19053105"/>
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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="0.02402"
                           xFract="0.00284597"
                           y3="2.05537"
                           yFract="0.24352725"
                           z3="6.13758"
                           zFract="0.27621872"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.25624882"
                           y3="-0.17155"
                           yFract="-0.02032583"
                           z3="6.70035"
                           zFract="0.3015459"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00188033"
                           y3="-0.0527"
                           yFract="-0.00624408"
                           z3="4.21233"
                           zFract="0.18957381"/>
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                           xFract="-0.00437085"
                           y3="0.08924"
                           yFract="0.01057346"
                           z3="8.65308"
                           zFract="0.38942754"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a22 a43" order="S"/>
                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" 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 a42" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a49" order="S"/>
                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a77" 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="2.07593"
                           xFract="0.24596327"
                           y3="6.21564"
                           yFract="0.73645024"
                           z3="10.08056"
                           zFract="0.45367057"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22209"
                           xFract="0.50024763"
                           y3="2.12146"
                           yFract="0.25135782"
                           z3="4.19146"
                           zFract="0.18863456"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31807"
                           xFract="0.74858649"
                           y3="4.22025"
                           yFract="0.50002962"
                           z3="4.23881"
                           zFract="0.19076553"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11009"
                           xFract="0.25001066"
                           y3="4.03197"
                           yFract="0.47772156"
                           z3="8.48153"
                           zFract="0.38170702"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10576"
                           xFract="-0.01253081"
                           y3="6.30087"
                           yFract="0.74654858"
                           z3="8.59166"
                           zFract="0.38666337"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01714"
                           xFract="-0.00203081"
                           y3="2.10956"
                           yFract="0.24994787"
                           z3="8.63709"
                           zFract="0.38870792"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32129"
                           xFract="0.74896801"
                           y3="6.33345"
                           yFract="0.75040877"
                           z3="6.38178"
                           zFract="0.28720882"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26645"
                           xFract="0.50550355"
                           y3="6.35585"
                           yFract="0.7530628"
                           z3="8.55306"
                           zFract="0.38492619"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33638"
                           xFract="0.75075592"
                           y3="4.16905"
                           yFract="0.49396327"
                           z3="8.48419"
                           zFract="0.38182673"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3250"
                           xFract="0.74940758"
                           y3="2.08814"
                           yFract="0.24740995"
                           z3="6.37689"
                           zFract="0.28698875"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11613"
                           xFract="0.2507263"
                           y3="0.10677"
                           yFract="0.01265047"
                           z3="8.68587"
                           zFract="0.39090324"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18674"
                           xFract="0.49605924"
                           y3="4.18612"
                           yFract="0.49598578"
                           z3="6.39313"
                           zFract="0.28771962"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01946"
                           xFract="-0.00230569"
                           y3="2.10435"
                           yFract="0.24933057"
                           z3="4.17268"
                           zFract="0.18778938"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24305"
                           xFract="0.50273104"
                           y3="2.10234"
                           yFract="0.24909242"
                           z3="8.74224"
                           zFract="0.39344014"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00843"
                           xFract="-0.00099882"
                           y3="6.34696"
                           yFract="0.75200948"
                           z3="4.27015"
                           zFract="0.19217597"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10748"
                           xFract="0.24970142"
                           y3="0.04704"
                           yFract="0.00557346"
                           z3="4.30272"
                           zFract="0.19364176"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17696"
                           xFract="0.49490047"
                           y3="0.02099"
                           yFract="0.00248697"
                           z3="6.49177"
                           zFract="0.29215887"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22418"
                           xFract="0.50049526"
                           y3="6.36215"
                           yFract="0.75380924"
                           z3="4.25846"
                           zFract="0.19164986"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1293"
                           xFract="0.25228673"
                           y3="2.03344"
                           yFract="0.24092891"
                           z3="6.4381"
                           zFract="0.28974347"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00342"
                           xFract="0.00040521"
                           y3="4.1750"
                           yFract="0.49466825"
                           z3="6.43069"
                           zFract="0.28940999"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32094"
                           xFract="0.74892654"
                           y3="0.01129"
                           yFract="0.00133768"
                           z3="4.2828"
                           zFract="0.19274527"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03322"
                           xFract="0.00393602"
                           y3="0.02539"
                           yFract="0.00300829"
                           z3="6.51378"
                           zFract="0.29314941"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28888"
                           xFract="0.74512796"
                           y3="0.0435"
                           yFract="0.00515403"
                           z3="8.61158"
                           zFract="0.38755986"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09048"
                           xFract="0.2476872"
                           y3="6.34373"
                           yFract="0.75162678"
                           z3="6.25668"
                           zFract="0.28157876"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07096"
                           xFract="0.24537441"
                           y3="4.20545"
                           yFract="0.49827607"
                           z3="4.23227"
                           zFract="0.1904712"/>
                     <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="0.02486"
                           xFract="0.0029455"
                           y3="2.05692"
                           yFract="0.2437109"
                           z3="6.13897"
                           zFract="0.27628128"/>
                     <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="2.16204"
                           xFract="0.25616588"
                           y3="-0.17058"
                           yFract="-0.0202109"
                           z3="6.70186"
                           zFract="0.30161386"/>
                     <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="0.01496"
                           xFract="0.00177251"
                           y3="-0.05278"
                           yFract="-0.00625355"
                           z3="4.21272"
                           zFract="0.18959136"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.03648"
                           xFract="-0.00432227"
                           y3="0.0900"
                           yFract="0.01066351"
                           z3="8.65915"
                           zFract="0.38970072"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a50"
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                           xFract="0.26717891"
                           y3="2.12368"
                           yFract="0.25162085"
                           z3="4.09891"
                           zFract="0.1844694"/>
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                           x3="1.87929"
                           xFract="0.22266469"
                           y3="2.10593"
                           yFract="0.24951777"
                           z3="8.67067"
                           zFract="0.39021917"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.16328"
                           xFract="0.49327962"
                           y3="2.10442"
                           yFract="0.24933886"
                           z3="6.11851"
                           zFract="0.27536049"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74099763"
                           y3="0.00285"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49770379"
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                           yFract="0.01879739"
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                           xFract="0.5012346"
                           y3="0.07502"
                           yFract="0.00888863"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.73195735"
                           y3="2.13819"
                           yFract="0.25334005"
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                           x3="6.50167"
                           xFract="0.77034005"
                           y3="2.1351"
                           yFract="0.25297393"
                           z3="8.49348"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="-0.03476"
                           xFract="-0.00411848"
                           y3="6.37666"
                           yFract="0.75552844"
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                           zFract="0.29376913"/>
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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="2.12776"
                           xFract="0.25210427"
                           y3="4.34633"
                           yFract="0.51496801"
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                           zFract="0.29013951"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00326896"
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                           xFract="0.00239455"
                           y3="4.15364"
                           yFract="0.49213744"
                           z3="8.54644"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
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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="0.24597393"
                           y3="6.2156"
                           yFract="0.7364455"
                           z3="10.08159"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22214"
                           xFract="0.50025355"
                           y3="2.1217"
                           yFract="0.25138626"
                           z3="4.19089"
                           zFract="0.18860891"/>
                     <atom elementType="Ni"
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                           x3="6.31795"
                           xFract="0.74857227"
                           y3="4.22048"
                           yFract="0.50005687"
                           z3="4.23872"
                           zFract="0.19076148"/>
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                           x3="2.11016"
                           xFract="0.25001896"
                           y3="4.03268"
                           yFract="0.47780569"
                           z3="8.48127"
                           zFract="0.38169532"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10575"
                           xFract="-0.01252962"
                           y3="6.30092"
                           yFract="0.7465545"
                           z3="8.59173"
                           zFract="0.38666652"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01768"
                           xFract="-0.00209479"
                           y3="2.1097"
                           yFract="0.24996445"
                           z3="8.63644"
                           zFract="0.38867867"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32158"
                           xFract="0.74900237"
                           y3="6.33357"
                           yFract="0.75042299"
                           z3="6.3813"
                           zFract="0.28718722"/>
                     <atom elementType="Mg"
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                           x3="4.26659"
                           xFract="0.50552014"
                           y3="6.35578"
                           yFract="0.7530545"
                           z3="8.55278"
                           zFract="0.38491359"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33628"
                           xFract="0.75074408"
                           y3="4.16888"
                           yFract="0.49394313"
                           z3="8.48359"
                           zFract="0.38179973"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.32518"
                           xFract="0.74942891"
                           y3="2.08796"
                           yFract="0.24738863"
                           z3="6.37656"
                           zFract="0.2869739"/>
                     <atom elementType="Mg"
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                           x3="2.11622"
                           xFract="0.25073697"
                           y3="0.10662"
                           yFract="0.0126327"
                           z3="8.68617"
                           zFract="0.39091674"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.18669"
                           xFract="0.49605332"
                           y3="4.18643"
                           yFract="0.49602251"
                           z3="6.39269"
                           zFract="0.28769982"/>
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                           id="a22"
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                           xFract="-0.00229384"
                           y3="2.1042"
                           yFract="0.2493128"
                           z3="4.17241"
                           zFract="0.18777723"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
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                           xFract="0.5027654"
                           y3="2.10218"
                           yFract="0.24907346"
                           z3="8.7418"
                           zFract="0.39342034"/>
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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="a26"
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                           xFract="-0.00101303"
                           y3="6.34687"
                           yFract="0.75199882"
                           z3="4.26985"
                           zFract="0.19216247"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10743"
                           xFract="0.2496955"
                           y3="0.04707"
                           yFract="0.00557701"
                           z3="4.30267"
                           zFract="0.19363951"/>
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                           id="a28"
                           x3="4.17707"
                           xFract="0.49491351"
                           y3="0.02073"
                           yFract="0.00245616"
                           z3="6.49143"
                           zFract="0.29214356"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22428"
                           xFract="0.50050711"
                           y3="6.3621"
                           yFract="0.75380332"
                           z3="4.2587"
                           zFract="0.19166067"/>
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                           x3="2.12882"
                           xFract="0.25222986"
                           y3="2.0336"
                           yFract="0.24094787"
                           z3="6.43744"
                           zFract="0.28971377"/>
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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"
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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="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00041825"
                           y3="4.17531"
                           yFract="0.49470498"
                           z3="6.43051"
                           zFract="0.28940189"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
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                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
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                     <bond atomRefs2="a41 a50" order="S"/>
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                     <bond atomRefs2="a41 a77" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="2.07519"
                           xFract="0.24587559"
                           y3="6.21458"
                           yFract="0.73632464"
                           z3="10.08142"
                           zFract="0.45370927"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22215"
                           xFract="0.50025474"
                           y3="2.12076"
                           yFract="0.25127488"
                           z3="4.19278"
                           zFract="0.18869397"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3185"
                           xFract="0.74863744"
                           y3="4.21982"
                           yFract="0.49997867"
                           z3="4.23916"
                           zFract="0.19078128"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11015"
                           xFract="0.25001777"
                           y3="4.02966"
                           yFract="0.47744787"
                           z3="8.48236"
                           zFract="0.38174437"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10556"
                           xFract="-0.01250711"
                           y3="6.30076"
                           yFract="0.74653555"
                           z3="8.59161"
                           zFract="0.38666112"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01647"
                           xFract="-0.00195142"
                           y3="2.10909"
                           yFract="0.24989218"
                           z3="8.63919"
                           zFract="0.38880243"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32026"
                           xFract="0.74884597"
                           y3="6.33292"
                           yFract="0.75034597"
                           z3="6.38306"
                           zFract="0.28726643"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26584"
                           xFract="0.50543128"
                           y3="6.35596"
                           yFract="0.75307583"
                           z3="8.55433"
                           zFract="0.38498335"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33678"
                           xFract="0.75080332"
                           y3="4.16944"
                           yFract="0.49400948"
                           z3="8.48608"
                           zFract="0.38191179"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32445"
                           xFract="0.74934242"
                           y3="2.08894"
                           yFract="0.24750474"
                           z3="6.37793"
                           zFract="0.28703555"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11574"
                           xFract="0.25068009"
                           y3="0.10673"
                           yFract="0.01264573"
                           z3="8.68513"
                           zFract="0.39086994"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18667"
                           xFract="0.49605095"
                           y3="4.18548"
                           yFract="0.49590995"
                           z3="6.39475"
                           zFract="0.28779253"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01965"
                           xFract="-0.0023282"
                           y3="2.10485"
                           yFract="0.24938981"
                           z3="4.17337"
                           zFract="0.18782043"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24209"
                           xFract="0.5026173"
                           y3="2.10285"
                           yFract="0.24915284"
                           z3="8.74341"
                           zFract="0.3934928"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.0081"
                           xFract="-0.00095972"
                           y3="6.34692"
                           yFract="0.75200474"
                           z3="4.2715"
                           zFract="0.19223672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10775"
                           xFract="0.24973341"
                           y3="0.04711"
                           yFract="0.00558175"
                           z3="4.30279"
                           zFract="0.19364491"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17649"
                           xFract="0.49484479"
                           y3="0.02159"
                           yFract="0.00255806"
                           z3="6.49306"
                           zFract="0.29221692"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22387"
                           xFract="0.50045853"
                           y3="6.36236"
                           yFract="0.75383412"
                           z3="4.25784"
                           zFract="0.19162196"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13118"
                           xFract="0.25250948"
                           y3="2.03321"
                           yFract="0.24090166"
                           z3="6.44054"
                           zFract="0.28985329"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00329"
                           xFract="0.00038981"
                           y3="4.17401"
                           yFract="0.49455095"
                           z3="6.43128"
                           zFract="0.28943654"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32144"
                           xFract="0.74898578"
                           y3="0.01248"
                           yFract="0.00147867"
                           z3="4.28252"
                           zFract="0.19273267"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03216"
                           xFract="0.00381043"
                           y3="0.02596"
                           yFract="0.00307583"
                           z3="6.51475"
                           zFract="0.29319307"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28873"
                           xFract="0.74511019"
                           y3="0.04333"
                           yFract="0.00513389"
                           z3="8.61264"
                           zFract="0.38760756"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09029"
                           xFract="0.24766469"
                           y3="6.34466"
                           yFract="0.75173697"
                           z3="6.25732"
                           zFract="0.28160756"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07096"
                           xFract="0.24537441"
                           y3="4.20573"
                           yFract="0.49830924"
                           z3="4.23185"
                           zFract="0.1904523"/>
                     <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="0.02505"
                           xFract="0.00296801"
                           y3="2.05771"
                           yFract="0.2438045"
                           z3="6.13983"
                           zFract="0.27631998"/>
                     <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="2.16202"
                           xFract="0.25616351"
                           y3="-0.1697"
                           yFract="-0.02010664"
                           z3="6.70295"
                           zFract="0.30166292"/>
                     <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="0.01484"
                           xFract="0.00175829"
                           y3="-0.05292"
                           yFract="-0.00627014"
                           z3="4.21315"
                           zFract="0.18961071"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.03618"
                           xFract="-0.00428673"
                           y3="0.09046"
                           yFract="0.01071801"
                           z3="8.66194"
                           zFract="0.38982628"/>
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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="2.25582"
                           xFract="0.26727725"
                           y3="2.12359"
                           yFract="0.25161019"
                           z3="4.09907"
                           zFract="0.1844766"/>
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                           x3="1.8779"
                           xFract="0.2225"
                           y3="2.1056"
                           yFract="0.24947867"
                           z3="8.67594"
                           zFract="0.39045635"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.1635"
                           xFract="0.49330569"
                           y3="2.10514"
                           yFract="0.24942417"
                           z3="6.11842"
                           zFract="0.27535644"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="6.25433"
                           xFract="0.74103436"
                           y3="0.00275"
                           yFract="0.00032583"
                           z3="6.4061"
                           zFract="0.28830333"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a57"
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                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a77" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.07553"
                           xFract="0.24591588"
                           y3="6.21499"
                           yFract="0.73637322"
                           z3="10.08149"
                           zFract="0.45371242"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.22215"
                           xFract="0.50025474"
                           y3="2.12114"
                           yFract="0.25131991"
                           z3="4.19203"
                           zFract="0.18866022"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31828"
                           xFract="0.74861137"
                           y3="4.22008"
                           yFract="0.50000948"
                           z3="4.23898"
                           zFract="0.19077318"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11016"
                           xFract="0.25001896"
                           y3="4.03086"
                           yFract="0.47759005"
                           z3="8.48193"
                           zFract="0.38172502"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10564"
                           xFract="-0.01251659"
                           y3="6.30082"
                           yFract="0.74654265"
                           z3="8.59166"
                           zFract="0.38666337"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01695"
                           xFract="-0.00200829"
                           y3="2.10933"
                           yFract="0.24992062"
                           z3="8.63809"
                           zFract="0.38875293"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32079"
                           xFract="0.74890877"
                           y3="6.33318"
                           yFract="0.75037678"
                           z3="6.38235"
                           zFract="0.28723447"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26614"
                           xFract="0.50546682"
                           y3="6.35589"
                           yFract="0.75306754"
                           z3="8.55371"
                           zFract="0.38495545"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33658"
                           xFract="0.75077962"
                           y3="4.16922"
                           yFract="0.49398341"
                           z3="8.48508"
                           zFract="0.38186679"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32474"
                           xFract="0.74937678"
                           y3="2.08855"
                           yFract="0.24745853"
                           z3="6.37739"
                           zFract="0.28701125"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.11593"
                           xFract="0.25070261"
                           y3="0.10668"
                           yFract="0.01263981"
                           z3="8.68555"
                           zFract="0.39088884"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18668"
                           xFract="0.49605213"
                           y3="4.18586"
                           yFract="0.49595498"
                           z3="6.39392"
                           zFract="0.28775518"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01953"
                           xFract="-0.00231398"
                           y3="2.10459"
                           yFract="0.249359"
                           z3="4.17298"
                           zFract="0.18780288"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24259"
                           xFract="0.50267654"
                           y3="2.10258"
                           yFract="0.24912085"
                           z3="8.74276"
                           zFract="0.39346355"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00828"
                           xFract="-0.00098104"
                           y3="6.3469"
                           yFract="0.75200237"
                           z3="4.27084"
                           zFract="0.19220702"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10762"
                           xFract="0.24971801"
                           y3="0.0471"
                           yFract="0.00558057"
                           z3="4.30274"
                           zFract="0.19364266"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17672"
                           xFract="0.49487204"
                           y3="0.02125"
                           yFract="0.00251777"
                           z3="6.49241"
                           zFract="0.29218767"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.22403"
                           xFract="0.50047749"
                           y3="6.36225"
                           yFract="0.75382109"
                           z3="4.25818"
                           zFract="0.19163726"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13024"
                           xFract="0.2523981"
                           y3="2.03337"
                           yFract="0.24092062"
                           z3="6.4393"
                           zFract="0.28979748"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00339"
                           xFract="0.00040166"
                           y3="4.17453"
                           yFract="0.49461256"
                           z3="6.43097"
                           zFract="0.28942259"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32119"
                           xFract="0.74895616"
                           y3="0.01184"
                           yFract="0.00140284"
                           z3="4.28264"
                           zFract="0.19273807"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.03272"
                           xFract="0.00387678"
                           y3="0.02567"
                           yFract="0.00304147"
                           z3="6.51424"
                           zFract="0.29317012"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.2888"
                           xFract="0.74511848"
                           y3="0.04346"
                           yFract="0.00514929"
                           z3="8.61209"
                           zFract="0.38758281"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09038"
                           xFract="0.24767536"
                           y3="6.34408"
                           yFract="0.75166825"
                           z3="6.25701"
                           zFract="0.28159361"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07096"
                           xFract="0.24537441"
                           y3="4.2056"
                           yFract="0.49829384"
                           z3="4.2321"
                           zFract="0.19046355"/>
                     <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="0.02492"
                           xFract="0.00295261"
                           y3="2.05729"
                           yFract="0.24375474"
                           z3="6.1394"
                           zFract="0.27630063"/>
                     <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="2.16208"
                           xFract="0.25617062"
                           y3="-0.17012"
                           yFract="-0.0201564"
                           z3="6.70242"
                           zFract="0.30163906"/>
                     <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="0.01494"
                           xFract="0.00177014"
                           y3="-0.05286"
                           yFract="-0.00626303"
                           z3="4.21295"
                           zFract="0.18960171"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.0043045"
                           y3="0.09023"
                           yFract="0.01069076"
                           z3="8.66044"
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a36 a62" 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.67">
                  <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="2.07546"
                           xFract="0.24590758"
                           y3="6.21491"
                           yFract="0.73636374"
                           z3="10.08147"
                           zFract="0.45371152"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.22215"
                           xFract="0.50025474"
                           y3="2.12106"
                           yFract="0.25131043"
                           z3="4.19217"
                           zFract="0.18866652"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31832"
                           xFract="0.74861611"
                           y3="4.22003"
                           yFract="0.50000355"
                           z3="4.23901"
                           zFract="0.19077453"/>
                     <atom elementType="Ni"
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                           x3="2.11015"
                           xFract="0.25001777"
                           y3="4.03064"
                           yFract="0.47756398"
                           z3="8.48201"
                           zFract="0.38172862"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10562"
                           xFract="-0.01251422"
                           y3="6.30081"
                           yFract="0.74654147"
                           z3="8.59165"
                           zFract="0.38666292"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01686"
                           xFract="-0.00199763"
                           y3="2.10929"
                           yFract="0.24991588"
                           z3="8.6383"
                           zFract="0.38876238"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32069"
                           xFract="0.74889692"
                           y3="6.33313"
                           yFract="0.75037085"
                           z3="6.38248"
                           zFract="0.28724032"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26609"
                           xFract="0.5054609"
                           y3="6.3559"
                           yFract="0.75306872"
                           z3="8.55382"
                           zFract="0.3849604"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33661"
                           xFract="0.75078318"
                           y3="4.16926"
                           yFract="0.49398815"
                           z3="8.48527"
                           zFract="0.38187534"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32469"
                           xFract="0.74937085"
                           y3="2.08862"
                           yFract="0.24746682"
                           z3="6.37749"
                           zFract="0.28701575"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1159"
                           xFract="0.25069905"
                           y3="0.10669"
                           yFract="0.012641"
                           z3="8.68547"
                           zFract="0.39088524"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18667"
                           xFract="0.49605095"
                           y3="4.18579"
                           yFract="0.49594668"
                           z3="6.39408"
                           zFract="0.28776238"/>
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                           id="a22"
                           x3="-0.01956"
                           xFract="-0.00231754"
                           y3="2.10464"
                           yFract="0.24936493"
                           z3="4.17305"
                           zFract="0.18780603"/>
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                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.2425"
                           xFract="0.50266588"
                           y3="2.10263"
                           yFract="0.24912678"
                           z3="8.74288"
                           zFract="0.39346895"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00825"
                           xFract="-0.00097749"
                           y3="6.34691"
                           yFract="0.75200355"
                           z3="4.27096"
                           zFract="0.19221242"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10764"
                           xFract="0.24972038"
                           y3="0.0471"
                           yFract="0.00558057"
                           z3="4.30275"
                           zFract="0.19364311"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17668"
                           xFract="0.4948673"
                           y3="0.02131"
                           yFract="0.00252488"
                           z3="6.49253"
                           zFract="0.29219307"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2240"
                           xFract="0.50047393"
                           y3="6.36227"
                           yFract="0.75382346"
                           z3="4.25812"
                           zFract="0.19163456"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13041"
                           xFract="0.25241825"
                           y3="2.03334"
                           yFract="0.24091706"
                           z3="6.43953"
                           zFract="0.28980783"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.00337"
                           xFract="0.00039929"
                           y3="4.17443"
                           yFract="0.49460071"
                           z3="6.43103"
                           zFract="0.28942529"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="6.32123"
                           xFract="0.7489609"
                           y3="0.01196"
                           yFract="0.00141706"
                           z3="4.28262"
                           zFract="0.19273717"/>
                     <atom elementType="Zn"
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                           x3="0.03262"
                           xFract="0.00386493"
                           y3="0.02573"
                           yFract="0.00304858"
                           z3="6.51434"
                           zFract="0.29317462"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28879"
                           xFract="0.7451173"
                           y3="0.04344"
                           yFract="0.00514692"
                           z3="8.61219"
                           zFract="0.38758731"/>
                     <atom elementType="Zn"
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                           x3="2.09036"
                           xFract="0.24767299"
                           y3="6.34419"
                           yFract="0.75168128"
                           z3="6.25707"
                           zFract="0.28159631"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07096"
                           xFract="0.24537441"
                           y3="4.20562"
                           yFract="0.49829621"
                           z3="4.23206"
                           zFract="0.19046175"/>
                     <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="0.02494"
                           xFract="0.00295498"
                           y3="2.05737"
                           yFract="0.24376422"
                           z3="6.13948"
                           zFract="0.27630423"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
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                     <bond atomRefs2="a17 a75" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
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                     <bond atomRefs2="a21 a65" order="S"/>
                     <bond atomRefs2="a22 a47" order="S"/>
                     <bond atomRefs2="a22 a42" order="S"/>
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                     <bond atomRefs2="a23 a60" order="S"/>
                     <bond atomRefs2="a23 a59" order="S"/>
                     <bond atomRefs2="a23 a54" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a24 a58" order="S"/>
                     <bond atomRefs2="a24 a78" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a62" order="S"/>
                     <bond atomRefs2="a25 a64" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a26 a67" order="S"/>
                     <bond atomRefs2="a26 a62" order="S"/>
                     <bond atomRefs2="a26 a70" order="S"/>
                     <bond atomRefs2="a27 a50" order="S"/>
                     <bond atomRefs2="a27 a47" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a55" order="S"/>
                     <bond atomRefs2="a28 a53" order="S"/>
                     <bond atomRefs2="a28 a45" order="S"/>
                     <bond atomRefs2="a29 a80" order="S"/>
                     <bond atomRefs2="a29 a72" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a43" order="S"/>
                     <bond atomRefs2="a30 a53" 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 a42" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
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                     <bond atomRefs2="a32 a66" order="S"/>
                     <bond atomRefs2="a33 a57" order="S"/>
                     <bond atomRefs2="a33 a56" order="S"/>
                     <bond atomRefs2="a33 a52" order="S"/>
                     <bond atomRefs2="a33 a54" order="S"/>
                     <bond atomRefs2="a33 a44" order="S"/>
                     <bond atomRefs2="a34 a68" order="S"/>
                     <bond atomRefs2="a34 a65" order="S"/>
                     <bond atomRefs2="a34 a67" order="S"/>
                     <bond atomRefs2="a34 a63" order="S"/>
                     <bond atomRefs2="a34 a43" order="S"/>
                     <bond atomRefs2="a35 a49" order="S"/>
                     <bond atomRefs2="a35 a44" order="S"/>
                     <bond atomRefs2="a35 a46" order="S"/>
                     <bond atomRefs2="a35 a56" order="S"/>
                     <bond atomRefs2="a36 a62" order="S"/>
                     <bond atomRefs2="a36 a66" order="S"/>
                     <bond atomRefs2="a36 a69" order="S"/>
                     <bond atomRefs2="a37 a60" order="S"/>
                     <bond atomRefs2="a37 a55" order="S"/>
                     <bond atomRefs2="a37 a54" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a43" order="S"/>
                     <bond atomRefs2="a38 a48" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a39 a55" order="S"/>
                     <bond atomRefs2="a39 a61" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a40 a65" order="S"/>
                     <bond atomRefs2="a40 a63" order="S"/>
                     <bond atomRefs2="a40 a70" order="S"/>
                     <bond atomRefs2="a40 a73" order="S"/>
                     <bond atomRefs2="a41 a50" order="S"/>
                     <bond atomRefs2="a41 a65" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                     <bond atomRefs2="a41 a64" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a77" 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="2.07535"
                           xFract="0.24589455"
                           y3="6.21476"
                           yFract="0.73634597"
                           z3="10.08115"
                           zFract="0.45369712"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="4.2223"
                           xFract="0.50027251"
                           y3="2.12108"
                           yFract="0.2513128"
                           z3="4.1921"
                           zFract="0.18866337"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.31839"
                           xFract="0.74862441"
                           y3="4.22011"
                           yFract="0.50001303"
                           z3="4.23912"
                           zFract="0.19077948"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="2.11024"
                           xFract="0.25002844"
                           y3="4.03027"
                           yFract="0.47752014"
                           z3="8.48215"
                           zFract="0.38173492"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="-0.10551"
                           xFract="-0.01250118"
                           y3="6.30079"
                           yFract="0.7465391"
                           z3="8.5917"
                           zFract="0.38666517"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="-0.01728"
                           xFract="-0.00204739"
                           y3="2.10921"
                           yFract="0.2499064"
                           z3="8.63876"
                           zFract="0.38878308"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a13"
                           x3="6.32048"
                           xFract="0.74887204"
                           y3="6.33304"
                           yFract="0.75036019"
                           z3="6.38262"
                           zFract="0.28724662"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.26593"
                           xFract="0.50544194"
                           y3="6.35589"
                           yFract="0.75306754"
                           z3="8.55412"
                           zFract="0.3849739"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="6.33672"
                           xFract="0.75079621"
                           y3="4.16924"
                           yFract="0.49398578"
                           z3="8.48562"
                           zFract="0.38189109"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32463"
                           xFract="0.74936374"
                           y3="2.08882"
                           yFract="0.24749052"
                           z3="6.37775"
                           zFract="0.28702745"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1158"
                           xFract="0.2506872"
                           y3="0.10655"
                           yFract="0.01262441"
                           z3="8.68552"
                           zFract="0.39088749"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.18658"
                           xFract="0.49604028"
                           y3="4.18585"
                           yFract="0.49595379"
                           z3="6.39443"
                           zFract="0.28777813"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="-0.01951"
                           xFract="-0.00231161"
                           y3="2.10472"
                           yFract="0.24937441"
                           z3="4.17313"
                           zFract="0.18780963"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="4.24232"
                           xFract="0.50264455"
                           y3="2.10271"
                           yFract="0.24913626"
                           z3="8.74311"
                           zFract="0.3934793"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="-0.00824"
                           xFract="-0.0009763"
                           y3="6.34683"
                           yFract="0.75199408"
                           z3="4.27132"
                           zFract="0.19222862"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="2.10773"
                           xFract="0.24973104"
                           y3="0.04718"
                           yFract="0.00559005"
                           z3="4.30274"
                           zFract="0.19364266"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="4.17661"
                           xFract="0.494859"
                           y3="0.02135"
                           yFract="0.00252962"
                           z3="6.49284"
                           zFract="0.29220702"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.2240"
                           xFract="0.50047393"
                           y3="6.36232"
                           yFract="0.75382938"
                           z3="4.25809"
                           zFract="0.19163321"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.13083"
                           xFract="0.25246801"
                           y3="2.03337"
                           yFract="0.24092062"
                           z3="6.4401"
                           zFract="0.28983348"/>
                     <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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="0.00344"
                           xFract="0.00040758"
                           y3="4.17427"
                           yFract="0.49458175"
                           z3="6.43119"
                           zFract="0.28943249"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="6.32135"
                           xFract="0.74897512"
                           y3="0.01209"
                           yFract="0.00143246"
                           z3="4.28255"
                           zFract="0.19273402"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="0.0324"
                           xFract="0.00383886"
                           y3="0.02587"
                           yFract="0.00306517"
                           z3="6.51453"
                           zFract="0.29318317"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="6.28873"
                           xFract="0.74511019"
                           y3="0.04354"
                           yFract="0.00515877"
                           z3="8.6124"
                           zFract="0.38759676"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="2.09033"
                           xFract="0.24766943"
                           y3="6.34405"
                           yFract="0.75166469"
                           z3="6.25727"
                           zFract="0.28160531"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="2.07099"
                           xFract="0.24537796"
                           y3="4.20569"
                           yFract="0.4983045"
                           z3="4.23209"
                           zFract="0.1904631"/>
                     <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="0.02492"
                           xFract="0.00295261"
                           y3="2.05748"
                           yFract="0.24377725"
                           z3="6.1397"
                           zFract="0.27631413"/>
                     <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="2.16206"
                           xFract="0.25616825"
                           y3="-0.16968"
                           yFract="-0.02010427"
                           z3="6.70278"
                           zFract="0.30165527"/>
                     <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="0.01499"
                           xFract="0.00177607"
                           y3="-0.05294"
                           yFract="-0.00627251"
                           z3="4.21313"
                           zFract="0.18960981"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00429384"
                           y3="0.09037"
                           yFract="0.01070735"
                           z3="8.66116"
                           zFract="0.38979118"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.26725118"
                           y3="2.12373"
                           yFract="0.25162678"
                           z3="4.09907"
                           zFract="0.1844766"/>
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                           xFract="0.22255924"
                           y3="2.10556"
                           yFract="0.24947393"
                           z3="8.67496"
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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="0.49330095"
                           y3="2.10496"
                           yFract="0.24940284"
                           z3="6.11864"
                           zFract="0.27536634"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.74102133"
                           y3="0.00286"
                           yFract="0.00033886"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.49779858"
                           y3="0.15858"
                           yFract="0.0187891"
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                           xFract="0.50115877"
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                           yFract="0.00891825"
                           z3="8.88736"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a60"
                           x3="6.17834"
                           xFract="0.73203081"
                           y3="2.13842"
                           yFract="0.2533673"
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                           xFract="0.77035308"
                           y3="2.13508"
                           yFract="0.25297156"
                           z3="8.49427"
                           zFract="0.38228038"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="-0.00412678"
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                           yFract="0.7555628"
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                           zFract="0.29381233"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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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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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           y3="2.08924"
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                           y3="2.10282"
                           yFract="0.24914929"
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                           y3="6.36241"
                           yFract="0.75384005"
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                           y3="2.03353"
                           yFract="0.24093957"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">-0.000 -0.001 -0.001 0.001 0.005 0.003 -0.001 0.006 0.002 0.007 0.004 -0.000 -0.000 0.003 0.002 -0.001 0.000 0.002 -0.000 0.002 -0.000 -0.000 0.001 -0.001 0.008 -0.007 -0.001 0.001 0.004 0.001 0.006 -0.001 0.006 -0.001 0.002 -0.001 0.005 0.001 -0.001 0.001 0.005 0.002 -0.001 0.014 -0.005 0.006 0.006 0.003 0.003 0.007 0.006 0.006 -0.003 0.011 -0.002 0.003 0.003 0.000 0.001 0.005 -0.000 0.006 0.001 0.011 0.006 -0.001 0.005 0.008 0.005 0.008 0.004 0.011 0.001 0.006 0.004 0.002 0.010 0.004 0.001 0.006 0.004</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 -0.004 -0.001 0.000 0.018 0.006 -0.004 0.004 0.017 0.004 0.006 0.001 -0.000 0.003 0.003 -0.001 -0.000 0.002 0.000 0.003 -0.001 0.000 0.002 -0.000 0.008 -0.002 -0.000 0.002 -0.000 0.002 0.009 -0.000 0.009 -0.001 0.004 0.000 0.011 -0.002 0.000 0.003 0.010 -0.019 -0.077 0.163 -0.064 0.079 0.086 0.015 0.035 0.065 0.091 0.050 -0.075 0.155 -0.051 0.035 0.066 -0.003 -0.011 0.051 0.009 0.042 0.083 0.095 0.084 -0.047 0.038 0.079 0.063 0.146 0.029 0.147 -0.009 0.078 0.045 0.026 0.112 0.048 -0.018 0.112 0.059</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.289 0.083 1.491 1.441 1.155 1.301 1.192 1.316 -0.216 1.535 0.000 -0.000 0.001 0.001 -0.001 -0.000 0.001 -0.000 0.001 -0.000 -0.164 -0.007 0.036 -0.374 0.196 0.420 -0.473 0.262 -0.236 -0.365 0.000 0.014 -0.001 0.001 0.000 0.019 -0.007 0.001 0.004 0.015 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.000 1.284 0.081 1.492 1.464 1.164 1.296 1.202 1.335 -0.204 1.545 0.001 -0.001 0.007 0.007 -0.003 -0.000 0.005 -0.000 0.006 -0.002 -0.164 -0.004 0.035 -0.358 0.188 0.419 -0.471 0.266 -0.233 -0.351 -0.001 0.028 -0.003 0.008 -0.001 0.034 -0.008 0.001 0.009 0.030 -0.016 -0.078 0.177 -0.069 0.086 0.092 0.018 0.038 0.072 0.097 0.056 -0.078 0.166 -0.054 0.038 0.069 -0.003 -0.009 0.056 0.009 0.048 0.084 0.106 0.089 -0.048 0.043 0.087 0.068 0.154 0.033 0.158 -0.009 0.084 0.049 0.028 0.122 0.052 -0.017 0.118 0.063</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.230</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.926</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">9.930</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">12.085</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.21457444</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.20529314</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.20993379</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7441</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4044944E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="2.07514"
                        xFract="0.24586967"
                        y3="6.21449"
                        yFract="0.73631398"
                        z3="10.08021"
                        zFract="0.45365482"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="4.22275"
                        xFract="0.50032583"
                        y3="2.12128"
                        yFract="0.25133649"
                        z3="4.19159"
                        zFract="0.18864041"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.31849"
                        xFract="0.74863626"
                        y3="4.22047"
                        yFract="0.50005569"
                        z3="4.23937"
                        zFract="0.19079073"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="2.11048"
                        xFract="0.25005687"
                        y3="4.02964"
                        yFract="0.4774455"
                        z3="8.48238"
                        zFract="0.38174527"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="-0.10521"
                        xFract="-0.01246564"
                        y3="6.30076"
                        yFract="0.74653555"
                        z3="8.59188"
                        zFract="0.38667327"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="-0.01875"
                        xFract="-0.00222156"
                        y3="2.1091"
                        yFract="0.24989336"
                        z3="8.6397"
                        zFract="0.38882538"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="6.32007"
                        xFract="0.74882346"
                        y3="6.33286"
                        yFract="0.75033886"
                        z3="6.38273"
                        zFract="0.28725158"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2656"
                        xFract="0.50540284"
                        y3="6.35584"
                        yFract="0.75306161"
                        z3="8.55474"
                        zFract="0.3850018"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="6.33694"
                        xFract="0.75082227"
                        y3="4.16911"
                        yFract="0.49397038"
                        z3="8.48627"
                        zFract="0.38192034"/>
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                        id="a16"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
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                        x3="6.32458"
                        xFract="0.74935782"
                        y3="2.08924"
                        yFract="0.24754028"
                        z3="6.37829"
                        zFract="0.28705176"/>
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                        id="a18"
                        x3="2.11558"
                        xFract="0.25066114"
                        y3="0.1061"
                        yFract="0.01257109"
                        z3="8.68583"
                        zFract="0.39090144"/>
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                        id="a19"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
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                        id="a21"
                        x3="4.18629"
                        xFract="0.49600592"
                        y3="4.18619"
                        yFract="0.49599408"
                        z3="6.39514"
                        zFract="0.28781008"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-0.01933"
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                        y3="2.10486"
                        yFract="0.249391"
                        z3="4.17321"
                        zFract="0.18781323"/>
                  <atom elementType="Cu"
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                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="4.24201"
                        xFract="0.50260782"
                        y3="2.10282"
                        yFract="0.24914929"
                        z3="8.7435"
                        zFract="0.39349685"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-0.00831"
                        xFract="-0.0009846"
                        y3="6.3466"
                        yFract="0.75196682"
                        z3="4.2721"
                        zFract="0.19226373"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="2.10793"
                        xFract="0.24975474"
                        y3="0.04743"
                        yFract="0.00561967"
                        z3="4.30268"
                        zFract="0.19363996"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.17651"
                        xFract="0.49484716"
                        y3="0.02134"
                        yFract="0.00252844"
                        z3="6.49349"
                        zFract="0.29223627"/>
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                        x3="4.22407"
                        xFract="0.50048223"
                        y3="6.36241"
                        yFract="0.75384005"
                        z3="4.25814"
                        zFract="0.19163546"/>
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                        x3="2.13169"
                        xFract="0.25256991"
                        y3="2.03353"
                        yFract="0.24093957"
                        z3="6.44129"
                        zFract="0.28988704"/>
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                        x3="6.3300"
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                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
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                        xFract="0.0000"
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                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
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                        z3="0.0000"
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      </module>
   </module>
</module>
