<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        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">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
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         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</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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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        z3="0.0000"
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                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
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                  <bond atomRefs2="a38 a61" order="S"/>
                  <bond atomRefs2="a38 a81" order="S"/>
                  <bond atomRefs2="a38 a78" order="S"/>
                  <bond atomRefs2="a39 a81" order="S"/>
                  <bond atomRefs2="a40 a50" order="S"/>
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                  <bond atomRefs2="a40 a60" order="S"/>
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                  <bond atomRefs2="a41 a75" order="S"/>
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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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            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
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                         dictRef="v:pseudopotential"
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            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           z3="8.41604"
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                           z3="2.10979"
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                           z3="0.0000"
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                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.49980095"
                           z3="4.21526"
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                           yFract="0.99843839"
                           z3="4.17802"
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                           xFract="0.49659005"
                           y3="4.20662"
                           yFract="0.49841469"
                           z3="6.32512"
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                           xFract="0.5000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="2.10979"
                           zFract="0.09495005"/>
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                           z3="2.10979"
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                           x3="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.75062085"
                           z3="4.23122"
                           zFract="0.19042394"/>
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                           yFract="0.74795853"
                           z3="4.21211"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.09859"
                           yFract="0.2486481"
                           z3="4.25744"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.25240284"
                           z3="8.68286"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="0.01059"
                           yFract="0.00125474"
                           z3="4.21895"
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                           y3="2.13789"
                           yFract="0.2533045"
                           z3="6.35364"
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                           xFract="0.74558294"
                           y3="2.10119"
                           yFract="0.24895616"
                           z3="6.36978"
                           zFract="0.28666877"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24893957"
                           y3="4.1934"
                           yFract="0.49684834"
                           z3="4.11326"
                           zFract="0.18511521"/>
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                           xFract="0.24964218"
                           y3="6.29754"
                           yFract="0.74615403"
                           z3="6.34854"
                           zFract="0.28571287"/>
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                           xFract="0.74205095"
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                           yFract="0.00782109"
                           z3="8.65269"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
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                     <bond atomRefs2="a14 a56" order="S"/>
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                     <bond atomRefs2="a15 a20" order="S"/>
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                     <bond atomRefs2="a18 a49" order="S"/>
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                     <bond atomRefs2="a18 a21" order="S"/>
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                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a77" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
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                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.20472"
                           xFract="0.02425592"
                           y3="4.22298"
                           yFract="0.50035308"
                           z3="9.42541"
                           zFract="0.42418587"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.21038"
                           xFract="0.26189336"
                           y3="4.2171"
                           yFract="0.4996564"
                           z3="8.52905"
                           zFract="0.38384563"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05441"
                           xFract="0.00644668"
                           y3="4.21055"
                           yFract="0.49888033"
                           z3="6.26311"
                           zFract="0.28186814"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.18713"
                           xFract="0.49610545"
                           y3="6.29741"
                           yFract="0.74613863"
                           z3="8.41437"
                           zFract="0.37868452"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00195"
                           xFract="0.00023104"
                           y3="0.01322"
                           yFract="0.00156635"
                           z3="6.35204"
                           zFract="0.28587039"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33731"
                           xFract="0.75086611"
                           y3="4.21691"
                           yFract="0.49963389"
                           z3="4.19391"
                           zFract="0.18874482"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33064"
                           xFract="0.75007583"
                           y3="8.42689"
                           yFract="0.99844668"
                           z3="4.17647"
                           zFract="0.18795995"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19676"
                           xFract="0.49724645"
                           y3="4.20169"
                           yFract="0.49783057"
                           z3="6.3151"
                           zFract="0.28420792"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42483"
                           xFract="0.99820261"
                           y3="6.33501"
                           yFract="0.7505936"
                           z3="4.22697"
                           zFract="0.19023267"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23074"
                           xFract="0.50127251"
                           y3="6.30923"
                           yFract="0.7475391"
                           z3="4.20904"
                           zFract="0.18942574"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39235"
                           xFract="0.99435427"
                           y3="2.09904"
                           yFract="0.24870142"
                           z3="4.25293"
                           zFract="0.19140099"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21565"
                           xFract="0.4994846"
                           y3="2.12679"
                           yFract="0.25198934"
                           z3="8.68421"
                           zFract="0.39082853"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1033"
                           xFract="0.24920616"
                           y3="0.00962"
                           yFract="0.00113981"
                           z3="4.21689"
                           zFract="0.18977903"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13757"
                           xFract="0.25326659"
                           y3="2.13634"
                           yFract="0.25312085"
                           z3="6.35114"
                           zFract="0.28582988"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28982"
                           xFract="0.74523934"
                           y3="2.10071"
                           yFract="0.24889929"
                           z3="6.36676"
                           zFract="0.28653285"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10154"
                           xFract="0.24899763"
                           y3="4.19271"
                           yFract="0.49676659"
                           z3="4.11056"
                           zFract="0.1849937"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10942"
                           xFract="0.24993128"
                           y3="6.30035"
                           yFract="0.74648697"
                           z3="6.34422"
                           zFract="0.28551845"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.26012"
                           xFract="0.74172038"
                           y3="0.0656"
                           yFract="0.00777251"
                           z3="8.65058"
                           zFract="0.38931503"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24736"
                           xFract="0.50324171"
                           y3="0.05279"
                           yFract="0.00625474"
                           z3="6.36988"
                           zFract="0.28667327"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13482"
                           xFract="0.25294076"
                           y3="0.06662"
                           yFract="0.00789336"
                           z3="8.4549"
                           zFract="0.38050855"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40276"
                           xFract="0.99558768"
                           y3="2.05277"
                           yFract="0.24321919"
                           z3="8.44535"
                           zFract="0.38007876"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.22465"
                           xFract="0.73751777"
                           y3="4.19605"
                           yFract="0.49716232"
                           z3="8.4848"
                           zFract="0.38185419"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.41298"
                           xFract="0.99679858"
                           y3="6.40305"
                           yFract="0.75865521"
                           z3="8.41856"
                           zFract="0.37887309"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21401"
                           xFract="0.49929028"
                           y3="2.1109"
                           yFract="0.25010664"
                           z3="4.19416"
                           zFract="0.18875608"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32362"
                           xFract="0.74924408"
                           y3="6.34571"
                           yFract="0.75186137"
                           z3="6.37084"
                           zFract="0.28671647"/>
                     <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="8.28097"
                           xFract="0.98115758"
                           y3="2.12453"
                           yFract="0.25172156"
                           z3="6.36396"
                           zFract="0.28640684"/>
                     <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="2.08744"
                           xFract="0.24732701"
                           y3="0.14467"
                           yFract="0.017141"
                           z3="6.29508"
                           zFract="0.28330693"/>
                     <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="8.29419"
                           xFract="0.98272393"
                           y3="8.4365"
                           yFract="0.99958531"
                           z3="4.25909"
                           zFract="0.19167822"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09845"
                           xFract="0.01166469"
                           y3="8.43593"
                           yFract="0.99951777"
                           z3="8.50897"
                           zFract="0.38294194"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.04207"
                           xFract="0.24195142"
                           y3="2.12823"
                           yFract="0.25215995"
                           z3="4.13726"
                           zFract="0.18619532"/>
                     <atom elementType="O"
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                           xFract="0.25512085"
                           y3="2.29728"
                           yFract="0.27218957"
                           z3="8.55372"
                           zFract="0.3849559"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.33099"
                           xFract="0.51315047"
                           y3="2.16513"
                           yFract="0.25653199"
                           z3="6.25289"
                           zFract="0.28140819"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75257464"
                           y3="8.39681"
                           yFract="0.9948827"
                           z3="6.16212"
                           zFract="0.27732313"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.36248"
                           xFract="0.51688152"
                           y3="8.3840"
                           yFract="0.99336493"
                           z3="4.20035"
                           zFract="0.18903465"/>
                     <atom elementType="O"
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                           x3="4.14321"
                           xFract="0.49090166"
                           y3="8.34486"
                           yFract="0.98872749"
                           z3="8.49112"
                           zFract="0.38213861"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34792"
                           xFract="0.75212322"
                           y3="2.10372"
                           yFract="0.24925592"
                           z3="4.1187"
                           zFract="0.18536004"/>
                     <atom elementType="O"
                           id="a61"
                           x3="6.30669"
                           xFract="0.74723815"
                           y3="2.23988"
                           yFract="0.26538863"
                           z3="8.70756"
                           zFract="0.39187939"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.0475"
                           xFract="0.00562796"
                           y3="6.31966"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.22236"
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                           yFract="0.49955095"
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                           zFract="0.0000"/>
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                           y3="4.21605"
                           yFract="0.49953199"
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                           yFract="0.99846209"
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                           y3="4.19874"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           yFract="0.74731991"
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                           yFract="0.0000"
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           y3="4.19223"
                           yFract="0.49670972"
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                           xFract="0.25009834"
                           y3="6.30167"
                           yFract="0.74664336"
                           z3="6.34247"
                           zFract="0.28543969"/>
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                           yFract="0.00775948"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           y3="6.3300"
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                     <bond atomRefs2="a32 a46" order="S"/>
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                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
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                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" 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.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.19995"
                           xFract="0.02369076"
                           y3="4.22215"
                           yFract="0.50025474"
                           z3="9.48724"
                           zFract="0.4269685"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.24858"
                           xFract="0.26641943"
                           y3="4.21592"
                           yFract="0.49951659"
                           z3="8.52414"
                           zFract="0.38362466"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04818"
                           xFract="0.00570853"
                           y3="4.20851"
                           yFract="0.49863863"
                           z3="6.2099"
                           zFract="0.27947345"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.1886"
                           xFract="0.49627962"
                           y3="6.30147"
                           yFract="0.74661967"
                           z3="8.41262"
                           zFract="0.37860576"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00193"
                           xFract="0.00022867"
                           y3="0.01399"
                           yFract="0.00165758"
                           z3="6.34548"
                           zFract="0.28557516"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3349"
                           xFract="0.75058057"
                           y3="4.21577"
                           yFract="0.49949882"
                           z3="4.18187"
                           zFract="0.18820297"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33067"
                           xFract="0.75007938"
                           y3="8.42706"
                           yFract="0.99846682"
                           z3="4.1762"
                           zFract="0.18794779"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20141"
                           xFract="0.49779739"
                           y3="4.19777"
                           yFract="0.49736611"
                           z3="6.30809"
                           zFract="0.28389244"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42571"
                           xFract="0.99830687"
                           y3="6.33555"
                           yFract="0.75065758"
                           z3="4.22417"
                           zFract="0.19010666"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22993"
                           xFract="0.50117654"
                           y3="6.30677"
                           yFract="0.74724763"
                           z3="4.2079"
                           zFract="0.18937444"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.3935"
                           xFract="0.99449052"
                           y3="2.09859"
                           yFract="0.2486481"
                           z3="4.24957"
                           zFract="0.19124977"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21578"
                           xFract="0.4995"
                           y3="2.12225"
                           yFract="0.25145142"
                           z3="8.6854"
                           zFract="0.39088209"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10328"
                           xFract="0.24920379"
                           y3="0.00871"
                           yFract="0.00103199"
                           z3="4.21564"
                           zFract="0.18972277"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13965"
                           xFract="0.25351303"
                           y3="2.13588"
                           yFract="0.25306635"
                           z3="6.34969"
                           zFract="0.28576463"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.2876"
                           xFract="0.7449763"
                           y3="2.10103"
                           yFract="0.2489372"
                           z3="6.36449"
                           zFract="0.28643069"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10296"
                           xFract="0.24916588"
                           y3="4.19207"
                           yFract="0.49669076"
                           z3="4.10989"
                           zFract="0.18496355"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11129"
                           xFract="0.25015284"
                           y3="6.30211"
                           yFract="0.7466955"
                           z3="6.34189"
                           zFract="0.28541359"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.25629"
                           xFract="0.74126659"
                           y3="0.06545"
                           yFract="0.00775474"
                           z3="8.64898"
                           zFract="0.38924302"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2469"
                           xFract="0.5031872"
                           y3="0.05227"
                           yFract="0.00619313"
                           z3="6.36937"
                           zFract="0.28665032"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13983"
                           xFract="0.25353436"
                           y3="0.06734"
                           yFract="0.00797867"
                           z3="8.45279"
                           zFract="0.38041359"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.39811"
                           xFract="0.99503673"
                           y3="2.00792"
                           yFract="0.23790521"
                           z3="8.43001"
                           zFract="0.37938839"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.18913"
                           xFract="0.73330924"
                           y3="4.19523"
                           yFract="0.49706517"
                           z3="8.47118"
                           zFract="0.38124122"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.40917"
                           xFract="0.99634716"
                           y3="6.44752"
                           yFract="0.76392417"
                           z3="8.40267"
                           zFract="0.37815797"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21335"
                           xFract="0.49921209"
                           y3="2.11305"
                           yFract="0.25036137"
                           z3="4.19187"
                           zFract="0.18865302"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32033"
                           xFract="0.74885427"
                           y3="6.34404"
                           yFract="0.75166351"
                           z3="6.3660"
                           zFract="0.28649865"/>
                     <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="8.28177"
                           xFract="0.98125237"
                           y3="2.1336"
                           yFract="0.25279621"
                           z3="6.37166"
                           zFract="0.28675338"/>
                     <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="2.08637"
                           xFract="0.24720024"
                           y3="0.14567"
                           yFract="0.01725948"
                           z3="6.29952"
                           zFract="0.28350675"/>
                     <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="8.2953"
                           xFract="0.98285545"
                           y3="8.4367"
                           yFract="0.999609"
                           z3="4.26221"
                           zFract="0.19181863"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.09882"
                           xFract="0.01170853"
                           y3="8.43618"
                           yFract="0.99954739"
                           z3="8.51211"
                           zFract="0.38308326"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2418981"
                           y3="2.12482"
                           yFract="0.25175592"
                           z3="4.13884"
                           zFract="0.18626643"/>
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                           xFract="0.25322749"
                           y3="2.29655"
                           yFract="0.27210308"
                           z3="8.55646"
                           zFract="0.38507921"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.33094"
                           xFract="0.51314455"
                           y3="2.17088"
                           yFract="0.25721327"
                           z3="6.25437"
                           zFract="0.2814748"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75265877"
                           y3="8.39572"
                           yFract="0.99475355"
                           z3="6.16549"
                           zFract="0.2774748"/>
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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="0.51671682"
                           y3="8.38393"
                           yFract="0.99335664"
                           z3="4.20113"
                           zFract="0.18906976"/>
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                           x3="4.14391"
                           xFract="0.4909846"
                           y3="8.34616"
                           yFract="0.98888152"
                           z3="8.49177"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.34865"
                           xFract="0.75220972"
                           y3="2.11049"
                           yFract="0.25005806"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
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                     <bond atomRefs2="a41 a55" order="S"/>
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                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" 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>
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                           id="a1"
                           x3="0.19157"
                           xFract="0.02269787"
                           y3="4.22104"
                           yFract="0.50012322"
                           z3="9.53184"
                           zFract="0.4289757"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.18021"
                           xFract="0.25831872"
                           y3="4.21572"
                           yFract="0.49949289"
                           z3="8.52478"
                           zFract="0.38365347"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04245"
                           xFract="0.00502962"
                           y3="4.20846"
                           yFract="0.4986327"
                           z3="6.19848"
                           zFract="0.2789595"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19244"
                           xFract="0.4967346"
                           y3="6.31233"
                           yFract="0.7479064"
                           z3="8.40996"
                           zFract="0.37848605"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0010"
                           xFract="0.00011848"
                           y3="0.0146"
                           yFract="0.00172986"
                           z3="6.32888"
                           zFract="0.28482808"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33069"
                           xFract="0.75008175"
                           y3="4.2145"
                           yFract="0.49934834"
                           z3="4.18952"
                           zFract="0.18854725"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32969"
                           xFract="0.74996327"
                           y3="8.42758"
                           yFract="0.99852844"
                           z3="4.17999"
                           zFract="0.18811836"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20608"
                           xFract="0.49835071"
                           y3="4.1966"
                           yFract="0.49722749"
                           z3="6.30583"
                           zFract="0.28379073"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.4261"
                           xFract="0.99835308"
                           y3="6.33973"
                           yFract="0.75115284"
                           z3="4.22415"
                           zFract="0.19010576"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22973"
                           xFract="0.50115284"
                           y3="6.30578"
                           yFract="0.74713033"
                           z3="4.21012"
                           zFract="0.18947435"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39378"
                           xFract="0.9945237"
                           y3="2.09404"
                           yFract="0.248109"
                           z3="4.24734"
                           zFract="0.19114941"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21897"
                           xFract="0.49987796"
                           y3="2.11014"
                           yFract="0.25001659"
                           z3="8.68705"
                           zFract="0.39095635"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10424"
                           xFract="0.24931754"
                           y3="0.00733"
                           yFract="0.00086848"
                           z3="4.21623"
                           zFract="0.18974932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14057"
                           xFract="0.25362204"
                           y3="2.13977"
                           yFract="0.25352725"
                           z3="6.35146"
                           zFract="0.28584428"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28775"
                           xFract="0.74499408"
                           y3="2.10444"
                           yFract="0.24934123"
                           z3="6.36385"
                           zFract="0.28640189"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10889"
                           xFract="0.24986848"
                           y3="4.1912"
                           yFract="0.49658768"
                           z3="4.1155"
                           zFract="0.18521602"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11126"
                           xFract="0.25014929"
                           y3="6.30134"
                           yFract="0.74660427"
                           z3="6.34564"
                           zFract="0.28558236"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.24514"
                           xFract="0.7399455"
                           y3="0.06663"
                           yFract="0.00789455"
                           z3="8.64822"
                           zFract="0.38920882"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24717"
                           xFract="0.50321919"
                           y3="0.05242"
                           yFract="0.0062109"
                           z3="6.36858"
                           zFract="0.28661476"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.15166"
                           xFract="0.25493602"
                           y3="0.06826"
                           yFract="0.00808768"
                           z3="8.45208"
                           zFract="0.38038164"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.39226"
                           xFract="0.9943436"
                           y3="2.0052"
                           yFract="0.23758294"
                           z3="8.42161"
                           zFract="0.37901035"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.17656"
                           xFract="0.73181991"
                           y3="4.19652"
                           yFract="0.49721801"
                           z3="8.45594"
                           zFract="0.38055536"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.40298"
                           xFract="0.99561374"
                           y3="6.44862"
                           yFract="0.7640545"
                           z3="8.39474"
                           zFract="0.37780108"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2137"
                           xFract="0.49925355"
                           y3="2.11507"
                           yFract="0.25060071"
                           z3="4.19297"
                           zFract="0.18870252"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31748"
                           xFract="0.74851659"
                           y3="6.33926"
                           yFract="0.75109716"
                           z3="6.36606"
                           zFract="0.28650135"/>
                     <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="8.28153"
                           xFract="0.98122393"
                           y3="2.13895"
                           yFract="0.25343009"
                           z3="6.36476"
                           zFract="0.28644284"/>
                     <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="2.08415"
                           xFract="0.2469372"
                           y3="0.14572"
                           yFract="0.0172654"
                           z3="6.30399"
                           zFract="0.28370792"/>
                     <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="8.29592"
                           xFract="0.98292891"
                           y3="8.43693"
                           yFract="0.99963626"
                           z3="4.26435"
                           zFract="0.19191494"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.10581"
                           xFract="0.01253673"
                           y3="0.00051"
                           yFract="0.00006043"
                           z3="8.51818"
                           zFract="0.38335644"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24176659"
                           y3="2.12061"
                           yFract="0.25125711"
                           z3="4.13976"
                           zFract="0.18630783"/>
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                           xFract="0.25314455"
                           y3="2.28903"
                           yFract="0.27121209"
                           z3="8.55668"
                           zFract="0.38508911"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.51294668"
                           y3="2.17061"
                           yFract="0.25718128"
                           z3="6.25495"
                           zFract="0.2815009"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.75288744"
                           y3="8.39556"
                           yFract="0.9947346"
                           z3="6.16732"
                           zFract="0.27755716"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51662322"
                           y3="8.38426"
                           yFract="0.99339573"
                           z3="4.20113"
                           zFract="0.18906976"/>
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                           x3="4.14625"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
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                     <bond atomRefs2="a41 a73" 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.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>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.17868"
                           xFract="0.02117062"
                           y3="4.21977"
                           yFract="0.49997275"
                           z3="9.55442"
                           zFract="0.4299919"/>
                     <atom elementType="Ni"
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                           x3="2.17697"
                           xFract="0.25793483"
                           y3="4.21677"
                           yFract="0.4996173"
                           z3="8.52334"
                           zFract="0.38358866"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03754"
                           xFract="0.00444787"
                           y3="4.20868"
                           yFract="0.49865877"
                           z3="6.19068"
                           zFract="0.27860846"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19567"
                           xFract="0.4971173"
                           y3="6.31575"
                           yFract="0.74831161"
                           z3="8.40856"
                           zFract="0.37842304"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00165"
                           xFract="0.0001955"
                           y3="0.01531"
                           yFract="0.00181398"
                           z3="6.31834"
                           zFract="0.28435374"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33105"
                           xFract="0.75012441"
                           y3="4.21328"
                           yFract="0.49920379"
                           z3="4.1952"
                           zFract="0.18880288"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32828"
                           xFract="0.74979621"
                           y3="8.42784"
                           yFract="0.99855924"
                           z3="4.18212"
                           zFract="0.18821422"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20789"
                           xFract="0.49856517"
                           y3="4.19628"
                           yFract="0.49718957"
                           z3="6.30769"
                           zFract="0.28387444"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42671"
                           xFract="0.99842536"
                           y3="6.3414"
                           yFract="0.75135071"
                           z3="4.22202"
                           zFract="0.1900099"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22917"
                           xFract="0.50108649"
                           y3="6.3059"
                           yFract="0.74714455"
                           z3="4.21177"
                           zFract="0.1895486"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39449"
                           xFract="0.99460782"
                           y3="2.09186"
                           yFract="0.24785071"
                           z3="4.24357"
                           zFract="0.19097975"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22229"
                           xFract="0.50027133"
                           y3="2.10238"
                           yFract="0.24909716"
                           z3="8.68807"
                           zFract="0.39100225"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10608"
                           xFract="0.24953555"
                           y3="0.00601"
                           yFract="0.00071209"
                           z3="4.21727"
                           zFract="0.18979613"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14108"
                           xFract="0.25368246"
                           y3="2.14273"
                           yFract="0.25387796"
                           z3="6.35457"
                           zFract="0.28598425"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28764"
                           xFract="0.74498104"
                           y3="2.10641"
                           yFract="0.24957464"
                           z3="6.36328"
                           zFract="0.28637624"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11304"
                           xFract="0.25036019"
                           y3="4.19063"
                           yFract="0.49652014"
                           z3="4.11826"
                           zFract="0.18534023"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11179"
                           xFract="0.25021209"
                           y3="6.30018"
                           yFract="0.74646682"
                           z3="6.34939"
                           zFract="0.28575113"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.23627"
                           xFract="0.73889455"
                           y3="0.06916"
                           yFract="0.00819431"
                           z3="8.64838"
                           zFract="0.38921602"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24739"
                           xFract="0.50324526"
                           y3="0.05313"
                           yFract="0.00629502"
                           z3="6.3655"
                           zFract="0.28647615"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.15588"
                           xFract="0.25543602"
                           y3="0.06945"
                           yFract="0.00822867"
                           z3="8.45226"
                           zFract="0.38038974"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38634"
                           xFract="0.99364218"
                           y3="2.00718"
                           yFract="0.23781754"
                           z3="8.41614"
                           zFract="0.37876418"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.16896"
                           xFract="0.73091943"
                           y3="4.1957"
                           yFract="0.49712085"
                           z3="8.44483"
                           zFract="0.38005536"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.39669"
                           xFract="0.99486848"
                           y3="6.44743"
                           yFract="0.76391351"
                           z3="8.38937"
                           zFract="0.37755941"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2137"
                           xFract="0.49925355"
                           y3="2.11561"
                           yFract="0.25066469"
                           z3="4.19381"
                           zFract="0.18874032"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31558"
                           xFract="0.74829147"
                           y3="6.33676"
                           yFract="0.75080095"
                           z3="6.36691"
                           zFract="0.2865396"/>
                     <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="8.28136"
                           xFract="0.98120379"
                           y3="2.14413"
                           yFract="0.25404384"
                           z3="6.35549"
                           zFract="0.28602565"/>
                     <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="2.08274"
                           xFract="0.24677014"
                           y3="0.14615"
                           yFract="0.01731635"
                           z3="6.30733"
                           zFract="0.28385824"/>
                     <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="8.29481"
                           xFract="0.98279739"
                           y3="8.43696"
                           yFract="0.99963981"
                           z3="4.26373"
                           zFract="0.19188704"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11507"
                           xFract="0.01363389"
                           y3="0.00154"
                           yFract="0.00018246"
                           z3="8.5214"
                           zFract="0.38350135"/>
                     <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="2.04031"
                           xFract="0.24174289"
                           y3="2.11554"
                           yFract="0.2506564"
                           z3="4.14082"
                           zFract="0.18635554"/>
                     <atom elementType="O"
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                           x3="2.13395"
                           xFract="0.25283768"
                           y3="2.28746"
                           yFract="0.27102607"
                           z3="8.55565"
                           zFract="0.38504275"/>
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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="4.32816"
                           xFract="0.51281517"
                           y3="2.16901"
                           yFract="0.25699171"
                           z3="6.25532"
                           zFract="0.28151755"/>
                     <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="6.3558"
                           xFract="0.75305687"
                           y3="8.39437"
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" 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>
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                           id="a1"
                           x3="0.12702"
                           xFract="0.01504976"
                           y3="4.21467"
                           yFract="0.49936848"
                           z3="9.70127"
                           zFract="0.43660081"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.20749"
                           xFract="0.26155095"
                           y3="4.22045"
                           yFract="0.50005332"
                           z3="8.51956"
                           zFract="0.38341854"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02261"
                           xFract="0.00267891"
                           y3="4.20934"
                           yFract="0.49873697"
                           z3="6.16426"
                           zFract="0.27741944"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20576"
                           xFract="0.4983128"
                           y3="6.32239"
                           yFract="0.74909834"
                           z3="8.40496"
                           zFract="0.37826103"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00541"
                           xFract="0.000641"
                           y3="0.01774"
                           yFract="0.0021019"
                           z3="6.28911"
                           zFract="0.28303825"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33423"
                           xFract="0.75050118"
                           y3="4.20922"
                           yFract="0.49872275"
                           z3="4.21079"
                           zFract="0.1895045"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32359"
                           xFract="0.74924052"
                           y3="8.42835"
                           yFract="0.99861967"
                           z3="4.18742"
                           zFract="0.18845275"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21087"
                           xFract="0.49891825"
                           y3="4.19551"
                           yFract="0.49709834"
                           z3="6.31559"
                           zFract="0.28422997"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42905"
                           xFract="0.99870261"
                           y3="6.34483"
                           yFract="0.75175711"
                           z3="4.21248"
                           zFract="0.18958056"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22703"
                           xFract="0.50083294"
                           y3="6.30667"
                           yFract="0.74723578"
                           z3="4.2164"
                           zFract="0.18975698"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.3973"
                           xFract="0.99494076"
                           y3="2.08667"
                           yFract="0.24723578"
                           z3="4.2291"
                           zFract="0.19032853"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23363"
                           xFract="0.50161493"
                           y3="2.07894"
                           yFract="0.24631991"
                           z3="8.69118"
                           zFract="0.39114221"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11282"
                           xFract="0.25033412"
                           y3="0.00166"
                           yFract="0.00019668"
                           z3="4.22099"
                           zFract="0.18996355"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14222"
                           xFract="0.25381754"
                           y3="2.15167"
                           yFract="0.2549372"
                           z3="6.36613"
                           zFract="0.2865045"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28681"
                           xFract="0.7448827"
                           y3="2.11114"
                           yFract="0.25013507"
                           z3="6.36089"
                           zFract="0.28626868"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12529"
                           xFract="0.25181161"
                           y3="4.1890"
                           yFract="0.49632701"
                           z3="4.12479"
                           zFract="0.18563411"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11392"
                           xFract="0.25046445"
                           y3="6.29614"
                           yFract="0.74598815"
                           z3="6.36153"
                           zFract="0.28629748"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.20851"
                           xFract="0.73560545"
                           y3="0.07892"
                           yFract="0.00935071"
                           z3="8.64976"
                           zFract="0.38927813"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.24787"
                           xFract="0.50330213"
                           y3="0.05591"
                           yFract="0.00662441"
                           z3="6.35372"
                           zFract="0.28594599"/>
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                           x3="2.1642"
                           xFract="0.2564218"
                           y3="0.07389"
                           yFract="0.00875474"
                           z3="8.45378"
                           zFract="0.38045815"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a37"
                           x3="8.36731"
                           xFract="0.99138744"
                           y3="2.01596"
                           yFract="0.23885782"
                           z3="8.39971"
                           zFract="0.37802475"/>
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                           x3="6.14633"
                           xFract="0.72823815"
                           y3="4.19116"
                           yFract="0.49658294"
                           z3="8.41104"
                           zFract="0.37853465"/>
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                           x3="8.3762"
                           xFract="0.99244076"
                           y3="6.44301"
                           yFract="0.76338981"
                           z3="8.37296"
                           zFract="0.37682088"/>
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                           xFract="0.49920261"
                           y3="2.11649"
                           yFract="0.25076896"
                           z3="4.19601"
                           zFract="0.18883933"/>
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                           id="a41"
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                           xFract="0.74761611"
                           y3="6.33088"
                           yFract="0.75010427"
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                           zFract="0.28667462"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.98116232"
                           y3="2.1621"
                           yFract="0.25617299"
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                           zFract="0.28460576"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.0000"
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                           z3="0.0000"
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                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a40 a60" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.14593"
                           xFract="0.01729028"
                           y3="4.21654"
                           yFract="0.49959005"
                           z3="9.64751"
                           zFract="0.43418137"/>
                     <atom elementType="Ni"
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                           x3="2.19631"
                           xFract="0.2602263"
                           y3="4.2191"
                           yFract="0.49989336"
                           z3="8.52094"
                           zFract="0.38348065"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02807"
                           xFract="0.00332583"
                           y3="4.2091"
                           yFract="0.49870853"
                           z3="6.17394"
                           zFract="0.27785509"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20206"
                           xFract="0.49787441"
                           y3="6.31995"
                           yFract="0.74880924"
                           z3="8.40628"
                           zFract="0.37832043"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00403"
                           xFract="0.00047749"
                           y3="0.01685"
                           yFract="0.00199645"
                           z3="6.29981"
                           zFract="0.2835198"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33306"
                           xFract="0.75036256"
                           y3="4.21071"
                           yFract="0.49889929"
                           z3="4.20509"
                           zFract="0.18924797"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32531"
                           xFract="0.74944431"
                           y3="8.42817"
                           yFract="0.99859834"
                           z3="4.18548"
                           zFract="0.18836544"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20978"
                           xFract="0.4987891"
                           y3="4.1958"
                           yFract="0.4971327"
                           z3="6.3127"
                           zFract="0.28409991"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42819"
                           xFract="0.99860071"
                           y3="6.34357"
                           yFract="0.75160782"
                           z3="4.21598"
                           zFract="0.18973807"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22781"
                           xFract="0.50092536"
                           y3="6.30639"
                           yFract="0.74720261"
                           z3="4.2147"
                           zFract="0.18968047"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39627"
                           xFract="0.99481872"
                           y3="2.08857"
                           yFract="0.2474609"
                           z3="4.2344"
                           zFract="0.19056706"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22948"
                           xFract="0.50112322"
                           y3="2.08752"
                           yFract="0.24733649"
                           z3="8.69004"
                           zFract="0.39109091"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11035"
                           xFract="0.25004147"
                           y3="0.00325"
                           yFract="0.00038507"
                           z3="4.21963"
                           zFract="0.18990234"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1418"
                           xFract="0.25376777"
                           y3="2.14839"
                           yFract="0.25454858"
                           z3="6.3619"
                           zFract="0.28631413"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28711"
                           xFract="0.74491825"
                           y3="2.10941"
                           yFract="0.24993009"
                           z3="6.36176"
                           zFract="0.28630783"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12081"
                           xFract="0.25128081"
                           y3="4.1896"
                           yFract="0.4963981"
                           z3="4.1224"
                           zFract="0.18552655"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11314"
                           xFract="0.25037204"
                           y3="6.29762"
                           yFract="0.74616351"
                           z3="6.35709"
                           zFract="0.28609766"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.21867"
                           xFract="0.73680924"
                           y3="0.07535"
                           yFract="0.00892773"
                           z3="8.64925"
                           zFract="0.38925518"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2477"
                           xFract="0.50328199"
                           y3="0.05489"
                           yFract="0.00650355"
                           z3="6.35803"
                           zFract="0.28613996"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.16116"
                           xFract="0.25606161"
                           y3="0.07226"
                           yFract="0.00856161"
                           z3="8.45323"
                           zFract="0.38043339"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.37427"
                           xFract="0.99221209"
                           y3="2.01275"
                           yFract="0.23847749"
                           z3="8.40572"
                           zFract="0.37829523"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.15461"
                           xFract="0.72921919"
                           y3="4.19282"
                           yFract="0.49677962"
                           z3="8.42341"
                           zFract="0.37909136"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.3837"
                           xFract="0.99332938"
                           y3="6.44463"
                           yFract="0.76358175"
                           z3="8.37897"
                           zFract="0.37709136"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21342"
                           xFract="0.49922038"
                           y3="2.11617"
                           yFract="0.25073104"
                           z3="4.1952"
                           zFract="0.18880288"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31197"
                           xFract="0.74786374"
                           y3="6.33303"
                           yFract="0.750359"
                           z3="6.36882"
                           zFract="0.28662556"/>
                     <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="8.28114"
                           xFract="0.98117773"
                           y3="2.15552"
                           yFract="0.25539336"
                           z3="6.33549"
                           zFract="0.28512556"/>
                     <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="2.08027"
                           xFract="0.24647749"
                           y3="0.14742"
                           yFract="0.01746682"
                           z3="6.31381"
                           zFract="0.28414986"/>
                     <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="8.2913"
                           xFract="0.98238152"
                           y3="8.43693"
                           yFract="0.99963626"
                           z3="4.26087"
                           zFract="0.19175833"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13611"
                           xFract="0.01612678"
                           y3="0.0021"
                           yFract="0.00024882"
                           z3="8.52641"
                           zFract="0.38372682"/>
                     <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="2.04036"
                           xFract="0.24174882"
                           y3="2.10402"
                           yFract="0.24929147"
                           z3="4.14335"
                           zFract="0.1864694"/>
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                           x3="2.1278"
                           xFract="0.252109"
                           y3="2.28698"
                           yFract="0.27096919"
                           z3="8.55244"
                           zFract="0.38489829"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" 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.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>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.12526"
                           xFract="0.01484123"
                           y3="4.21399"
                           yFract="0.49928791"
                           z3="9.71144"
                           zFract="0.43705851"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.19505"
                           xFract="0.26007701"
                           y3="4.21767"
                           yFract="0.49972393"
                           z3="8.54558"
                           zFract="0.38458956"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03026"
                           xFract="0.00358531"
                           y3="4.20802"
                           yFract="0.49858057"
                           z3="6.15703"
                           zFract="0.27709406"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20233"
                           xFract="0.4979064"
                           y3="6.31969"
                           yFract="0.74877844"
                           z3="8.40802"
                           zFract="0.37839874"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00988"
                           xFract="0.00117062"
                           y3="0.0177"
                           yFract="0.00209716"
                           z3="6.31016"
                           zFract="0.2839856"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32941"
                           xFract="0.74993009"
                           y3="4.21011"
                           yFract="0.4988282"
                           z3="4.19481"
                           zFract="0.18878533"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32662"
                           xFract="0.74959953"
                           y3="8.42621"
                           yFract="0.99836611"
                           z3="4.18197"
                           zFract="0.18820747"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.1974"
                           xFract="0.49732227"
                           y3="4.19391"
                           yFract="0.49690877"
                           z3="6.30896"
                           zFract="0.28393159"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42943"
                           xFract="0.99874763"
                           y3="6.33892"
                           yFract="0.75105687"
                           z3="4.20572"
                           zFract="0.18927633"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22688"
                           xFract="0.50081517"
                           y3="6.30557"
                           yFract="0.74710545"
                           z3="4.2129"
                           zFract="0.18959946"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39797"
                           xFract="0.99502014"
                           y3="2.0924"
                           yFract="0.24791469"
                           z3="4.22372"
                           zFract="0.19008641"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23493"
                           xFract="0.50176896"
                           y3="2.08035"
                           yFract="0.24648697"
                           z3="8.69051"
                           zFract="0.39111206"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11281"
                           xFract="0.25033294"
                           y3="0.00262"
                           yFract="0.00031043"
                           z3="4.22149"
                           zFract="0.18998605"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13806"
                           xFract="0.25332464"
                           y3="2.14961"
                           yFract="0.25469313"
                           z3="6.36818"
                           zFract="0.28659676"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28658"
                           xFract="0.74485545"
                           y3="2.10269"
                           yFract="0.24913389"
                           z3="6.35662"
                           zFract="0.28607651"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11839"
                           xFract="0.25099408"
                           y3="4.18979"
                           yFract="0.49642062"
                           z3="4.11971"
                           zFract="0.18540549"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11284"
                           xFract="0.25033649"
                           y3="6.29663"
                           yFract="0.74604621"
                           z3="6.35711"
                           zFract="0.28609856"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.2153"
                           xFract="0.73640995"
                           y3="0.08312"
                           yFract="0.00984834"
                           z3="8.65334"
                           zFract="0.38943924"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2459"
                           xFract="0.50306872"
                           y3="0.05611"
                           yFract="0.0066481"
                           z3="6.35349"
                           zFract="0.28593564"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.15541"
                           xFract="0.25538033"
                           y3="0.07544"
                           yFract="0.00893839"
                           z3="8.45746"
                           zFract="0.38062376"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.37832"
                           xFract="0.99269194"
                           y3="2.02028"
                           yFract="0.23936967"
                           z3="8.40316"
                           zFract="0.37818002"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.15028"
                           xFract="0.72870616"
                           y3="4.1883"
                           yFract="0.49624408"
                           z3="8.4267"
                           zFract="0.37923942"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.38635"
                           xFract="0.99364336"
                           y3="6.44116"
                           yFract="0.76317062"
                           z3="8.37681"
                           zFract="0.37699415"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21184"
                           xFract="0.49903318"
                           y3="2.11516"
                           yFract="0.25061137"
                           z3="4.19331"
                           zFract="0.18871782"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31348"
                           xFract="0.74804265"
                           y3="6.34059"
                           yFract="0.75125474"
                           z3="6.36887"
                           zFract="0.28662781"/>
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                           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="8.2799"
                           xFract="0.98103081"
                           y3="2.16084"
                           yFract="0.2560237"
                           z3="6.32953"
                           zFract="0.28485734"/>
                     <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="2.08191"
                           xFract="0.2466718"
                           y3="0.14923"
                           yFract="0.01768128"
                           z3="6.31223"
                           zFract="0.28407876"/>
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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="8.28223"
                           xFract="0.98130687"
                           y3="8.43629"
                           yFract="0.99956043"
                           z3="4.25229"
                           zFract="0.19137219"/>
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                           x3="0.1518"
                           xFract="0.01798578"
                           y3="-0.00233"
                           yFract="-0.00027607"
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                           zFract="0.38335194"/>
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                           z3="0.0000"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a38 a81" order="S"/>
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                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a40 a60" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.09425"
                           xFract="0.01116706"
                           y3="4.21016"
                           yFract="0.49883412"
                           z3="9.80734"
                           zFract="0.44137444"/>
                     <atom elementType="Ni"
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                           x3="2.19314"
                           xFract="0.25985071"
                           y3="4.21551"
                           yFract="0.49946801"
                           z3="8.58253"
                           zFract="0.38625248"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03353"
                           xFract="0.00397275"
                           y3="4.2064"
                           yFract="0.49838863"
                           z3="6.13166"
                           zFract="0.2759523"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20272"
                           xFract="0.49795261"
                           y3="6.31928"
                           yFract="0.74872986"
                           z3="8.41064"
                           zFract="0.37851665"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01865"
                           xFract="0.00220972"
                           y3="0.01897"
                           yFract="0.00224763"
                           z3="6.32569"
                           zFract="0.28468452"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32393"
                           xFract="0.74928081"
                           y3="4.20922"
                           yFract="0.49872275"
                           z3="4.1794"
                           zFract="0.18809181"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32858"
                           xFract="0.74983175"
                           y3="8.42328"
                           yFract="0.99801896"
                           z3="4.1767"
                           zFract="0.1879703"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.17884"
                           xFract="0.49512322"
                           y3="4.19108"
                           yFract="0.49657346"
                           z3="6.30334"
                           zFract="0.28367867"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.4313"
                           xFract="0.99896919"
                           y3="6.33195"
                           yFract="0.75023104"
                           z3="4.19033"
                           zFract="0.18858371"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22547"
                           xFract="0.5006481"
                           y3="6.30433"
                           yFract="0.74695853"
                           z3="4.21018"
                           zFract="0.18947705"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.40052"
                           xFract="0.99532227"
                           y3="2.09816"
                           yFract="0.24859716"
                           z3="4.20771"
                           zFract="0.18936589"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24311"
                           xFract="0.50273815"
                           y3="2.06959"
                           yFract="0.24521209"
                           z3="8.69121"
                           zFract="0.39114356"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1165"
                           xFract="0.25077014"
                           y3="0.00168"
                           yFract="0.00019905"
                           z3="4.22427"
                           zFract="0.19011116"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13245"
                           xFract="0.25265995"
                           y3="2.15143"
                           yFract="0.25490877"
                           z3="6.3776"
                           zFract="0.2870207"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28578"
                           xFract="0.74476066"
                           y3="2.09261"
                           yFract="0.24793957"
                           z3="6.34891"
                           zFract="0.28572952"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11478"
                           xFract="0.25056635"
                           y3="4.19007"
                           yFract="0.49645379"
                           z3="4.11567"
                           zFract="0.18522367"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1124"
                           xFract="0.25028436"
                           y3="6.29515"
                           yFract="0.74587085"
                           z3="6.35714"
                           zFract="0.28609991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.21024"
                           xFract="0.73581043"
                           y3="0.09477"
                           yFract="0.01122867"
                           z3="8.65947"
                           zFract="0.38971512"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2432"
                           xFract="0.50274882"
                           y3="0.05794"
                           yFract="0.00686493"
                           z3="6.34668"
                           zFract="0.28562916"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1468"
                           xFract="0.25436019"
                           y3="0.08021"
                           yFract="0.00950355"
                           z3="8.46382"
                           zFract="0.38090999"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38439"
                           xFract="0.99341114"
                           y3="2.03158"
                           yFract="0.24070853"
                           z3="8.39932"
                           zFract="0.3780072"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.14377"
                           xFract="0.72793483"
                           y3="4.18152"
                           yFract="0.49544076"
                           z3="8.43164"
                           zFract="0.37946175"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.39032"
                           xFract="0.99411374"
                           y3="6.43596"
                           yFract="0.7625545"
                           z3="8.37356"
                           zFract="0.37684788"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20947"
                           xFract="0.49875237"
                           y3="2.11364"
                           yFract="0.25043128"
                           z3="4.19048"
                           zFract="0.18859046"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31575"
                           xFract="0.74831161"
                           y3="6.35192"
                           yFract="0.75259716"
                           z3="6.36895"
                           zFract="0.28663141"/>
                     <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="8.27804"
                           xFract="0.98081043"
                           y3="2.16882"
                           yFract="0.25696919"
                           z3="6.32059"
                           zFract="0.284455"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.08437"
                           xFract="0.24696327"
                           y3="0.15194"
                           yFract="0.01800237"
                           z3="6.30985"
                           zFract="0.28397165"/>
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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="8.26863"
                           xFract="0.9796955"
                           y3="8.43535"
                           yFract="0.99944905"
                           z3="4.23941"
                           zFract="0.19079253"/>
                     <atom elementType="O"
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                           x3="0.17533"
                           xFract="0.0207737"
                           y3="-0.00898"
                           yFract="-0.00106398"
                           z3="8.50559"
                           zFract="0.38278983"/>
                     <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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                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.10097"
                           xFract="0.01196327"
                           y3="4.21095"
                           yFract="0.49892773"
                           z3="9.79964"
                           zFract="0.4410279"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.19136"
                           xFract="0.25963981"
                           y3="4.21947"
                           yFract="0.4999372"
                           z3="8.57929"
                           zFract="0.38610666"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03306"
                           xFract="0.00391706"
                           y3="4.20691"
                           yFract="0.49844905"
                           z3="6.14377"
                           zFract="0.2764973"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.2020"
                           xFract="0.4978673"
                           y3="6.31851"
                           yFract="0.74863863"
                           z3="8.40892"
                           zFract="0.37843924"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01656"
                           xFract="0.00196209"
                           y3="0.01846"
                           yFract="0.0021872"
                           z3="6.32004"
                           zFract="0.28443024"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32624"
                           xFract="0.7495545"
                           y3="4.20978"
                           yFract="0.4987891"
                           z3="4.18579"
                           zFract="0.18837939"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32771"
                           xFract="0.74972867"
                           y3="8.42363"
                           yFract="0.99806043"
                           z3="4.17816"
                           zFract="0.188036"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18453"
                           xFract="0.49579739"
                           y3="4.19279"
                           yFract="0.49677607"
                           z3="6.30483"
                           zFract="0.28374572"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43031"
                           xFract="0.9988519"
                           y3="6.33503"
                           yFract="0.75059597"
                           z3="4.19644"
                           zFract="0.18885869"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22634"
                           xFract="0.50075118"
                           y3="6.30462"
                           yFract="0.74699289"
                           z3="4.21101"
                           zFract="0.1895144"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39917"
                           xFract="0.99516232"
                           y3="2.09497"
                           yFract="0.24821919"
                           z3="4.21314"
                           zFract="0.18961026"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24143"
                           xFract="0.5025391"
                           y3="2.07311"
                           yFract="0.24562915"
                           z3="8.69023"
                           zFract="0.39109946"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11457"
                           xFract="0.25054147"
                           y3="0.00229"
                           yFract="0.00027133"
                           z3="4.22332"
                           zFract="0.19006841"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1336"
                           xFract="0.25279621"
                           y3="2.15229"
                           yFract="0.25501066"
                           z3="6.37421"
                           zFract="0.28686814"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28644"
                           xFract="0.74483886"
                           y3="2.09599"
                           yFract="0.24834005"
                           z3="6.34987"
                           zFract="0.28577273"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11567"
                           xFract="0.2506718"
                           y3="4.19006"
                           yFract="0.49645261"
                           z3="4.11731"
                           zFract="0.18529748"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11354"
                           xFract="0.25041943"
                           y3="6.29532"
                           yFract="0.745891"
                           z3="6.35604"
                           zFract="0.28605041"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.21286"
                           xFract="0.73612085"
                           y3="0.09332"
                           yFract="0.01105687"
                           z3="8.65904"
                           zFract="0.38969577"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24335"
                           xFract="0.50276659"
                           y3="0.05705"
                           yFract="0.00675948"
                           z3="6.3490"
                           zFract="0.28573357"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.15358"
                           xFract="0.25516351"
                           y3="0.07851"
                           yFract="0.00930213"
                           z3="8.46286"
                           zFract="0.38086679"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38389"
                           xFract="0.9933519"
                           y3="2.0316"
                           yFract="0.2407109"
                           z3="8.40154"
                           zFract="0.37810711"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.14731"
                           xFract="0.72835427"
                           y3="4.18526"
                           yFract="0.49588389"
                           z3="8.4322"
                           zFract="0.37948695"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.39009"
                           xFract="0.99408649"
                           y3="6.43272"
                           yFract="0.76217062"
                           z3="8.37703"
                           zFract="0.37700405"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20985"
                           xFract="0.49879739"
                           y3="2.11375"
                           yFract="0.25044431"
                           z3="4.19163"
                           zFract="0.18864221"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31565"
                           xFract="0.74829976"
                           y3="6.3470"
                           yFract="0.75201422"
                           z3="6.36977"
                           zFract="0.28666832"/>
                     <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="8.27784"
                           xFract="0.98078673"
                           y3="2.16469"
                           yFract="0.25647986"
                           z3="6.3265"
                           zFract="0.28472097"/>
                     <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="2.0844"
                           xFract="0.24696682"
                           y3="0.15112"
                           yFract="0.01790521"
                           z3="6.30974"
                           zFract="0.2839667"/>
                     <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="8.27218"
                           xFract="0.98011611"
                           y3="8.43528"
                           yFract="0.99944076"
                           z3="4.24467"
                           zFract="0.19102925"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1668"
                           xFract="0.01976303"
                           y3="-0.00562"
                           yFract="-0.00066588"
                           z3="8.50673"
                           zFract="0.38284113"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24256872"
                           y3="2.08041"
                           yFract="0.24649408"
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                           xFract="0.25363033"
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                           yFract="0.27263981"
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                           zFract="0.38405671"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.51316232"
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                           yFract="0.25744076"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
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                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" 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.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="0.09786"
                           xFract="0.01159479"
                           y3="4.21055"
                           yFract="0.49888033"
                           z3="9.81494"
                           zFract="0.44171647"/>
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                           x3="2.19022"
                           xFract="0.25950474"
                           y3="4.22078"
                           yFract="0.50009242"
                           z3="8.58507"
                           zFract="0.38636679"/>
                     <atom elementType="Ni"
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                           x3="0.0335"
                           xFract="0.00396919"
                           y3="4.20682"
                           yFract="0.49843839"
                           z3="6.1441"
                           zFract="0.27651215"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20177"
                           xFract="0.49784005"
                           y3="6.3181"
                           yFract="0.74859005"
                           z3="8.40867"
                           zFract="0.37842799"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01735"
                           xFract="0.00205569"
                           y3="0.01849"
                           yFract="0.00219076"
                           z3="6.3206"
                           zFract="0.28445545"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32617"
                           xFract="0.74954621"
                           y3="4.20985"
                           yFract="0.49879739"
                           z3="4.18557"
                           zFract="0.18836949"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32771"
                           xFract="0.74972867"
                           y3="8.42322"
                           yFract="0.99801185"
                           z3="4.17777"
                           zFract="0.18801845"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.1834"
                           xFract="0.49566351"
                           y3="4.19299"
                           yFract="0.49679976"
                           z3="6.30439"
                           zFract="0.28372592"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43024"
                           xFract="0.9988436"
                           y3="6.33502"
                           yFract="0.75059479"
                           z3="4.19611"
                           zFract="0.18884383"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22645"
                           xFract="0.50076422"
                           y3="6.30451"
                           yFract="0.74697986"
                           z3="4.21085"
                           zFract="0.1895072"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39908"
                           xFract="0.99515166"
                           y3="2.0947"
                           yFract="0.2481872"
                           z3="4.21239"
                           zFract="0.18957651"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24229"
                           xFract="0.502641"
                           y3="2.07255"
                           yFract="0.2455628"
                           z3="8.68995"
                           zFract="0.39108686"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11445"
                           xFract="0.25052725"
                           y3="0.00237"
                           yFract="0.00028081"
                           z3="4.22345"
                           zFract="0.19007426"/>
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                           id="a25"
                           x3="2.13301"
                           xFract="0.2527263"
                           y3="2.15302"
                           yFract="0.25509716"
                           z3="6.37457"
                           zFract="0.28688434"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28657"
                           xFract="0.74485427"
                           y3="2.09551"
                           yFract="0.24828318"
                           z3="6.34878"
                           zFract="0.28572367"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11535"
                           xFract="0.25063389"
                           y3="4.19011"
                           yFract="0.49645853"
                           z3="4.11723"
                           zFract="0.18529388"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11395"
                           xFract="0.25046801"
                           y3="6.2951"
                           yFract="0.74586493"
                           z3="6.35557"
                           zFract="0.28602925"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.21302"
                           xFract="0.73613981"
                           y3="0.09496"
                           yFract="0.01125118"
                           z3="8.66005"
                           zFract="0.38974122"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="4.24289"
                           xFract="0.50271209"
                           y3="0.05701"
                           yFract="0.00675474"
                           z3="6.34868"
                           zFract="0.28571917"/>
                     <atom elementType="Zn"
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                           x3="2.15485"
                           xFract="0.25531398"
                           y3="0.0787"
                           yFract="0.00932464"
                           z3="8.46368"
                           zFract="0.38090369"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.38486"
                           xFract="0.99346682"
                           y3="2.03381"
                           yFract="0.24097275"
                           z3="8.40176"
                           zFract="0.37811701"/>
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                           xFract="0.72838626"
                           y3="4.18557"
                           yFract="0.49592062"
                           z3="8.4334"
                           zFract="0.37954095"/>
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                           x3="8.39076"
                           xFract="0.99416588"
                           y3="6.4303"
                           yFract="0.76188389"
                           z3="8.37791"
                           zFract="0.37704365"/>
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                           x3="4.20955"
                           xFract="0.49876185"
                           y3="2.11351"
                           yFract="0.25041588"
                           z3="4.19157"
                           zFract="0.18863951"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31604"
                           xFract="0.74834597"
                           y3="6.34707"
                           yFract="0.75202251"
                           z3="6.37014"
                           zFract="0.28668497"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.9807346"
                           y3="2.16445"
                           yFract="0.25645142"
                           z3="6.32733"
                           zFract="0.28475833"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.24702488"
                           y3="0.15129"
                           yFract="0.01792536"
                           z3="6.30923"
                           zFract="0.28394374"/>
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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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                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.08776"
                           xFract="0.0103981"
                           y3="4.20997"
                           yFract="0.49881161"
                           z3="9.87958"
                           zFract="0.44462556"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1847"
                           xFract="0.25885071"
                           y3="4.23083"
                           yFract="0.50128318"
                           z3="8.62221"
                           zFract="0.38803825"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03593"
                           xFract="0.00425711"
                           y3="4.20636"
                           yFract="0.49838389"
                           z3="6.15548"
                           zFract="0.2770243"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19966"
                           xFract="0.49759005"
                           y3="6.3140"
                           yFract="0.74810427"
                           z3="8.40529"
                           zFract="0.37827588"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0214"
                           xFract="0.00253555"
                           y3="0.01809"
                           yFract="0.00214336"
                           z3="6.32024"
                           zFract="0.28443924"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3274"
                           xFract="0.74969194"
                           y3="4.21057"
                           yFract="0.4988827"
                           z3="4.18969"
                           zFract="0.18855491"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32729"
                           xFract="0.74967891"
                           y3="8.42084"
                           yFract="0.99772986"
                           z3="4.17615"
                           zFract="0.18794554"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18027"
                           xFract="0.49529265"
                           y3="4.19527"
                           yFract="0.49706991"
                           z3="6.30296"
                           zFract="0.28366157"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42903"
                           xFract="0.99870024"
                           y3="6.33738"
                           yFract="0.75087441"
                           z3="4.19906"
                           zFract="0.1889766"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22793"
                           xFract="0.50093957"
                           y3="6.30398"
                           yFract="0.74691706"
                           z3="4.21031"
                           zFract="0.1894829"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39738"
                           xFract="0.99495024"
                           y3="2.0902"
                           yFract="0.24765403"
                           z3="4.21189"
                           zFract="0.18955401"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24711"
                           xFract="0.50321209"
                           y3="2.07187"
                           yFract="0.24548223"
                           z3="8.68669"
                           zFract="0.39094014"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11204"
                           xFract="0.25024171"
                           y3="0.00336"
                           yFract="0.0003981"
                           z3="4.2234"
                           zFract="0.19007201"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13006"
                           xFract="0.25237678"
                           y3="2.15874"
                           yFract="0.25577488"
                           z3="6.37445"
                           zFract="0.28687894"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28776"
                           xFract="0.74499526"
                           y3="2.0952"
                           yFract="0.24824645"
                           z3="6.34204"
                           zFract="0.28542034"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11386"
                           xFract="0.25045735"
                           y3="4.19038"
                           yFract="0.49649052"
                           z3="4.11727"
                           zFract="0.18529568"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11767"
                           xFract="0.25090877"
                           y3="6.29337"
                           yFract="0.74565995"
                           z3="6.35174"
                           zFract="0.28585689"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.21611"
                           xFract="0.73650592"
                           y3="0.10602"
                           yFract="0.01256161"
                           z3="8.66694"
                           zFract="0.39005131"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24003"
                           xFract="0.50237322"
                           y3="0.05624"
                           yFract="0.00666351"
                           z3="6.34792"
                           zFract="0.28568497"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.16666"
                           xFract="0.25671327"
                           y3="0.07894"
                           yFract="0.00935308"
                           z3="8.46862"
                           zFract="0.38112601"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.39119"
                           xFract="0.99421682"
                           y3="2.04927"
                           yFract="0.2428045"
                           z3="8.40564"
                           zFract="0.37829163"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.1523"
                           xFract="0.7289455"
                           y3="4.1900"
                           yFract="0.4964455"
                           z3="8.44202"
                           zFract="0.37992889"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.39497"
                           xFract="0.99466469"
                           y3="6.41169"
                           yFract="0.75967891"
                           z3="8.38759"
                           zFract="0.3774793"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20782"
                           xFract="0.49855687"
                           y3="2.11185"
                           yFract="0.25021919"
                           z3="4.19224"
                           zFract="0.18866967"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3188"
                           xFract="0.74867299"
                           y3="6.3438"
                           yFract="0.75163507"
                           z3="6.37348"
                           zFract="0.28683528"/>
                     <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="8.27408"
                           xFract="0.98034123"
                           y3="2.15978"
                           yFract="0.2558981"
                           z3="6.33748"
                           zFract="0.28521512"/>
                     <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="2.08859"
                           xFract="0.24746327"
                           y3="0.15218"
                           yFract="0.01803081"
                           z3="6.30571"
                           zFract="0.28378533"/>
                     <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="8.26645"
                           xFract="0.9794372"
                           y3="8.43345"
                           yFract="0.99922393"
                           z3="4.24719"
                           zFract="0.19114266"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1676"
                           xFract="0.01985782"
                           y3="-0.00244"
                           yFract="-0.0002891"
                           z3="8.49157"
                           zFract="0.38215887"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24279976"
                           y3="2.06836"
                           yFract="0.24506635"
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                           zFract="0.18686184"/>
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                           xFract="0.25442299"
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                           yFract="0.27331991"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.51354147"
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                           yFract="0.25793246"
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
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                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" 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.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>
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                  <atomArray>
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                           x3="0.0848"
                           xFract="0.01004739"
                           y3="4.2098"
                           yFract="0.49879147"
                           z3="9.89855"
                           zFract="0.4454793"/>
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                           x3="2.18309"
                           xFract="0.25865995"
                           y3="4.23378"
                           yFract="0.5016327"
                           z3="8.63312"
                           zFract="0.38852925"/>
                     <atom elementType="Ni"
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                           x3="0.03664"
                           xFract="0.00434123"
                           y3="4.20623"
                           yFract="0.49836848"
                           z3="6.15882"
                           zFract="0.27717462"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19904"
                           xFract="0.49751659"
                           y3="6.3128"
                           yFract="0.74796209"
                           z3="8.4043"
                           zFract="0.37823132"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02259"
                           xFract="0.00267654"
                           y3="0.01798"
                           yFract="0.00213033"
                           z3="6.32013"
                           zFract="0.28443429"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32776"
                           xFract="0.7497346"
                           y3="4.21079"
                           yFract="0.49890877"
                           z3="4.1909"
                           zFract="0.18860936"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32717"
                           xFract="0.74966469"
                           y3="8.42015"
                           yFract="0.9976481"
                           z3="4.17568"
                           zFract="0.18792439"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.17935"
                           xFract="0.49518365"
                           y3="4.19593"
                           yFract="0.4971481"
                           z3="6.30254"
                           zFract="0.28364266"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42868"
                           xFract="0.99865877"
                           y3="6.33808"
                           yFract="0.75095735"
                           z3="4.19993"
                           zFract="0.18901575"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22836"
                           xFract="0.50099052"
                           y3="6.30382"
                           yFract="0.7468981"
                           z3="4.21015"
                           zFract="0.1894757"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39688"
                           xFract="0.994891"
                           y3="2.08888"
                           yFract="0.24749763"
                           z3="4.21174"
                           zFract="0.18954725"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24852"
                           xFract="0.50337915"
                           y3="2.07168"
                           yFract="0.24545972"
                           z3="8.68574"
                           zFract="0.39089739"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.11134"
                           xFract="0.25015877"
                           y3="0.00365"
                           yFract="0.00043246"
                           z3="4.22338"
                           zFract="0.19007111"/>
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                           id="a25"
                           x3="2.12919"
                           xFract="0.2522737"
                           y3="2.16042"
                           yFract="0.25597393"
                           z3="6.37442"
                           zFract="0.28687759"/>
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                           id="a26"
                           x3="6.28811"
                           xFract="0.74503673"
                           y3="2.09511"
                           yFract="0.24823578"
                           z3="6.34005"
                           zFract="0.28533078"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.11342"
                           xFract="0.25040521"
                           y3="4.19046"
                           yFract="0.4965"
                           z3="4.11728"
                           zFract="0.18529613"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11877"
                           xFract="0.2510391"
                           y3="6.29286"
                           yFract="0.74559953"
                           z3="6.35062"
                           zFract="0.28580648"/>
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                           id="a30"
                           x3="6.21702"
                           xFract="0.73661374"
                           y3="0.10927"
                           yFract="0.01294668"
                           z3="8.66896"
                           zFract="0.39014221"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.23919"
                           xFract="0.5022737"
                           y3="0.05601"
                           yFract="0.00663626"
                           z3="6.34769"
                           zFract="0.28567462"/>
                     <atom elementType="Zn"
                           id="a35"
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                           xFract="0.25712441"
                           y3="0.07902"
                           yFract="0.00936256"
                           z3="8.47007"
                           zFract="0.38119127"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="8.39305"
                           xFract="0.9944372"
                           y3="2.05381"
                           yFract="0.24334242"
                           z3="8.40677"
                           zFract="0.37834248"/>
                     <atom elementType="Zn"
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                           xFract="0.72911019"
                           y3="4.1913"
                           yFract="0.49659953"
                           z3="8.44455"
                           zFract="0.38004275"/>
                     <atom elementType="Zn"
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                           xFract="0.99481043"
                           y3="6.40622"
                           yFract="0.75903081"
                           z3="8.39043"
                           zFract="0.37760711"/>
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                           xFract="0.49849763"
                           y3="2.11137"
                           yFract="0.25016232"
                           z3="4.19244"
                           zFract="0.18867867"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3196"
                           xFract="0.74876777"
                           y3="6.34284"
                           yFract="0.75152133"
                           z3="6.37446"
                           zFract="0.28687939"/>
                     <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="8.2731"
                           xFract="0.98022512"
                           y3="2.1584"
                           yFract="0.2557346"
                           z3="6.34046"
                           zFract="0.28534923"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" 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.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.08868"
                           xFract="0.01050711"
                           y3="4.21194"
                           yFract="0.49904502"
                           z3="9.91691"
                           zFract="0.44630558"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.19262"
                           xFract="0.2597891"
                           y3="4.22387"
                           yFract="0.50045853"
                           z3="8.63715"
                           zFract="0.38871062"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0378"
                           xFract="0.00447867"
                           y3="4.20524"
                           yFract="0.49825118"
                           z3="6.16496"
                           zFract="0.27745095"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19825"
                           xFract="0.49742299"
                           y3="6.30856"
                           yFract="0.74745972"
                           z3="8.40096"
                           zFract="0.37808101"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02273"
                           xFract="0.00269313"
                           y3="0.01636"
                           yFract="0.00193839"
                           z3="6.31961"
                           zFract="0.28441089"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32836"
                           xFract="0.74980569"
                           y3="4.20965"
                           yFract="0.4987737"
                           z3="4.19821"
                           zFract="0.18893834"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32959"
                           xFract="0.74995142"
                           y3="8.42156"
                           yFract="0.99781517"
                           z3="4.17633"
                           zFract="0.18795365"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18531"
                           xFract="0.49588981"
                           y3="4.19439"
                           yFract="0.49696564"
                           z3="6.3056"
                           zFract="0.28378038"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42803"
                           xFract="0.99858175"
                           y3="6.33999"
                           yFract="0.75118365"
                           z3="4.20784"
                           zFract="0.18937174"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22952"
                           xFract="0.50112796"
                           y3="6.30464"
                           yFract="0.74699526"
                           z3="4.21036"
                           zFract="0.18948515"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39544"
                           xFract="0.99472038"
                           y3="2.0861"
                           yFract="0.24716825"
                           z3="4.21944"
                           zFract="0.18989379"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24852"
                           xFract="0.50337915"
                           y3="2.07822"
                           yFract="0.2462346"
                           z3="8.68152"
                           zFract="0.39070747"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10915"
                           xFract="0.24989929"
                           y3="0.00391"
                           yFract="0.00046327"
                           z3="4.2208"
                           zFract="0.189955"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13158"
                           xFract="0.25255687"
                           y3="2.16023"
                           yFract="0.25595142"
                           z3="6.37146"
                           zFract="0.28674437"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28678"
                           xFract="0.74487915"
                           y3="2.09962"
                           yFract="0.24877014"
                           z3="6.34081"
                           zFract="0.28536499"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11256"
                           xFract="0.25030332"
                           y3="4.19009"
                           yFract="0.49645616"
                           z3="4.11257"
                           zFract="0.18508416"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1193"
                           xFract="0.2511019"
                           y3="6.2906"
                           yFract="0.74533175"
                           z3="6.35138"
                           zFract="0.28584068"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22122"
                           xFract="0.73711137"
                           y3="0.11489"
                           yFract="0.01361256"
                           z3="8.67104"
                           zFract="0.39023582"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24064"
                           xFract="0.5024455"
                           y3="0.05603"
                           yFract="0.00663863"
                           z3="6.34785"
                           zFract="0.28568182"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.15724"
                           xFract="0.25559716"
                           y3="0.07961"
                           yFract="0.00943246"
                           z3="8.47022"
                           zFract="0.38119802"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.39542"
                           xFract="0.99471801"
                           y3="2.05702"
                           yFract="0.24372275"
                           z3="8.41618"
                           zFract="0.37876598"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.15991"
                           xFract="0.72984716"
                           y3="4.18942"
                           yFract="0.49637678"
                           z3="8.4484"
                           zFract="0.38021602"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.3964"
                           xFract="0.99483412"
                           y3="6.40462"
                           yFract="0.75884123"
                           z3="8.40282"
                           zFract="0.37816472"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20755"
                           xFract="0.49852488"
                           y3="2.11044"
                           yFract="0.25005213"
                           z3="4.19364"
                           zFract="0.18873267"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32035"
                           xFract="0.74885664"
                           y3="6.3415"
                           yFract="0.75136256"
                           z3="6.37599"
                           zFract="0.28694824"/>
                     <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="8.27262"
                           xFract="0.98016825"
                           y3="2.15716"
                           yFract="0.25558768"
                           z3="6.34656"
                           zFract="0.28562376"/>
                     <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="2.09153"
                           xFract="0.24781161"
                           y3="0.15411"
                           yFract="0.01825948"
                           z3="6.30395"
                           zFract="0.28370612"/>
                     <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="8.26815"
                           xFract="0.97963863"
                           y3="8.43286"
                           yFract="0.99915403"
                           z3="4.25254"
                           zFract="0.19138344"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.16431"
                           xFract="0.01946801"
                           y3="-0.00396"
                           yFract="-0.00046919"
                           z3="8.48249"
                           zFract="0.38175023"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24242062"
                           y3="2.06257"
                           yFract="0.24438033"
                           z3="4.15046"
                           zFract="0.18678938"/>
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                           xFract="0.25394668"
                           y3="2.31551"
                           yFract="0.27434953"
                           z3="8.53552"
                           zFract="0.38413681"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51374645"
                           y3="2.17764"
                           yFract="0.25801422"
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                           zFract="0.28162061"/>
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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="0.75466588"
                           y3="8.39268"
                           yFract="0.99439336"
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                           xFract="0.5000"
                           y3="0.0000"
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                           yFract="0.9898045"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           yFract="0.25809834"
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                           yFract="0.74207583"
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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="0.24337085"
                           y3="4.10229"
                           yFract="0.48605332"
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                           zFract="0.27253105"/>
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                           xFract="0.0000"
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                     <bond atomRefs2="a35 a48" order="S"/>
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                     <bond atomRefs2="a40 a50" 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.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>
                  </crystal>
                  <atomArray>
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                           x3="0.08933"
                           xFract="0.01058412"
                           y3="4.2123"
                           yFract="0.49908768"
                           z3="9.92409"
                           zFract="0.44662871"/>
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                           x3="2.19274"
                           xFract="0.25980332"
                           y3="4.22281"
                           yFract="0.50033294"
                           z3="8.6379"
                           zFract="0.38874437"/>
                     <atom elementType="Ni"
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                           x3="0.03822"
                           xFract="0.00452844"
                           y3="4.20503"
                           yFract="0.4982263"
                           z3="6.16607"
                           zFract="0.2775009"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19794"
                           xFract="0.49738626"
                           y3="6.30793"
                           yFract="0.74738507"
                           z3="8.4004"
                           zFract="0.37805581"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02259"
                           xFract="0.00267654"
                           y3="0.01599"
                           yFract="0.00189455"
                           z3="6.31969"
                           zFract="0.28441449"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32852"
                           xFract="0.74982464"
                           y3="4.20947"
                           yFract="0.49875237"
                           z3="4.19943"
                           zFract="0.18899325"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32998"
                           xFract="0.74999763"
                           y3="8.42187"
                           yFract="0.9978519"
                           z3="4.17643"
                           zFract="0.18795815"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18643"
                           xFract="0.49602251"
                           y3="4.19408"
                           yFract="0.49692891"
                           z3="6.30621"
                           zFract="0.28380783"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42796"
                           xFract="0.99857346"
                           y3="6.34024"
                           yFract="0.75121327"
                           z3="4.20944"
                           zFract="0.18944374"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2297"
                           xFract="0.50114929"
                           y3="6.30484"
                           yFract="0.74701896"
                           z3="4.2104"
                           zFract="0.18948695"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39522"
                           xFract="0.99469431"
                           y3="2.08572"
                           yFract="0.24712322"
                           z3="4.22113"
                           zFract="0.18996985"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="a22"
                           x3="4.2484"
                           xFract="0.50336493"
                           y3="2.07949"
                           yFract="0.24638507"
                           z3="8.68062"
                           zFract="0.39066697"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.10873"
                           xFract="0.24984953"
                           y3="0.00394"
                           yFract="0.00046682"
                           z3="4.2202"
                           zFract="0.18992799"/>
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                           xFract="0.25262796"
                           y3="2.16014"
                           yFract="0.25594076"
                           z3="6.37079"
                           zFract="0.28671422"/>
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                           x3="6.28661"
                           xFract="0.744859"
                           y3="2.10044"
                           yFract="0.2488673"
                           z3="6.34123"
                           zFract="0.28538389"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.11238"
                           xFract="0.25028199"
                           y3="4.19001"
                           yFract="0.49644668"
                           z3="4.11171"
                           zFract="0.18504545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11927"
                           xFract="0.25109834"
                           y3="6.29007"
                           yFract="0.74526896"
                           z3="6.3519"
                           zFract="0.28586409"/>
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                           id="a30"
                           x3="6.22208"
                           xFract="0.73721327"
                           y3="0.11601"
                           yFract="0.01374526"
                           z3="8.67135"
                           zFract="0.39024977"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50249052"
                           y3="0.05596"
                           yFract="0.00663033"
                           z3="6.34809"
                           zFract="0.28569262"/>
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                           x3="2.15529"
                           xFract="0.25536611"
                           y3="0.07954"
                           yFract="0.00942417"
                           z3="8.46999"
                           zFract="0.38118767"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.9947654"
                           y3="2.05762"
                           yFract="0.24379384"
                           z3="8.41839"
                           zFract="0.37886544"/>
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                           xFract="0.73002014"
                           y3="4.18909"
                           yFract="0.49633768"
                           z3="8.44921"
                           zFract="0.38025248"/>
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                           xFract="0.99484005"
                           y3="6.40436"
                           yFract="0.75881043"
                           z3="8.40568"
                           zFract="0.37829343"/>
                     <atom elementType="Zn"
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                           xFract="0.49853081"
                           y3="2.11025"
                           yFract="0.25002962"
                           z3="4.19372"
                           zFract="0.18873627"/>
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                           x3="6.3205"
                           xFract="0.74887441"
                           y3="6.34136"
                           yFract="0.75134597"
                           z3="6.37632"
                           zFract="0.2869631"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a51" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" 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="0.09257"
                           xFract="0.01096801"
                           y3="4.21382"
                           yFract="0.49926777"
                           z3="9.94348"
                           zFract="0.44750135"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.19041"
                           xFract="0.25952725"
                           y3="4.22142"
                           yFract="0.50016825"
                           z3="8.6405"
                           zFract="0.38886139"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03983"
                           xFract="0.00471919"
                           y3="4.20439"
                           yFract="0.49815047"
                           z3="6.16945"
                           zFract="0.27765302"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19669"
                           xFract="0.49723815"
                           y3="6.30636"
                           yFract="0.74719905"
                           z3="8.3989"
                           zFract="0.3779883"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02196"
                           xFract="0.0026019"
                           y3="0.01479"
                           yFract="0.00175237"
                           z3="6.32034"
                           zFract="0.28444374"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32906"
                           xFract="0.74988863"
                           y3="4.20909"
                           yFract="0.49870735"
                           z3="4.20265"
                           zFract="0.18913816"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3310"
                           xFract="0.75011848"
                           y3="8.42283"
                           yFract="0.99796564"
                           z3="4.17667"
                           zFract="0.18796895"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18961"
                           xFract="0.49639929"
                           y3="4.19323"
                           yFract="0.4968282"
                           z3="6.30797"
                           zFract="0.28388704"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42785"
                           xFract="0.99856043"
                           y3="6.34078"
                           yFract="0.75127725"
                           z3="4.21432"
                           zFract="0.18966337"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23014"
                           xFract="0.50120142"
                           y3="6.30551"
                           yFract="0.74709834"
                           z3="4.21054"
                           zFract="0.18949325"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39468"
                           xFract="0.99463033"
                           y3="2.08486"
                           yFract="0.24702133"
                           z3="4.22646"
                           zFract="0.19020972"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24782"
                           xFract="0.50329621"
                           y3="2.08332"
                           yFract="0.24683886"
                           z3="8.67774"
                           zFract="0.39053735"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1075"
                           xFract="0.24970379"
                           y3="0.0040"
                           yFract="0.00047393"
                           z3="4.21828"
                           zFract="0.18984158"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13412"
                           xFract="0.25285782"
                           y3="2.15989"
                           yFract="0.25591114"
                           z3="6.36864"
                           zFract="0.28661746"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28635"
                           xFract="0.7448282"
                           y3="2.10271"
                           yFract="0.24913626"
                           z3="6.34293"
                           zFract="0.2854604"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11184"
                           xFract="0.25021801"
                           y3="4.18978"
                           yFract="0.49641943"
                           z3="4.10936"
                           zFract="0.18493969"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11898"
                           xFract="0.25106398"
                           y3="6.28826"
                           yFract="0.7450545"
                           z3="6.35405"
                           zFract="0.28596085"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22473"
                           xFract="0.73752725"
                           y3="0.11954"
                           yFract="0.01416351"
                           z3="8.67219"
                           zFract="0.39028758"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24225"
                           xFract="0.50263626"
                           y3="0.05558"
                           yFract="0.00658531"
                           z3="6.34919"
                           zFract="0.28574212"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.15073"
                           xFract="0.25482583"
                           y3="0.07905"
                           yFract="0.00936611"
                           z3="8.46884"
                           zFract="0.38113591"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.39705"
                           xFract="0.99491114"
                           y3="2.05951"
                           yFract="0.24401777"
                           z3="8.42566"
                           zFract="0.37919262"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.16617"
                           xFract="0.73058886"
                           y3="4.18836"
                           yFract="0.49625118"
                           z3="8.45188"
                           zFract="0.38037264"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.39666"
                           xFract="0.99486493"
                           y3="6.40349"
                           yFract="0.75870735"
                           z3="8.41512"
                           zFract="0.37871827"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20772"
                           xFract="0.49854502"
                           y3="2.1097"
                           yFract="0.24996445"
                           z3="4.19365"
                           zFract="0.18873312"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3210"
                           xFract="0.74893365"
                           y3="6.34109"
                           yFract="0.75131398"
                           z3="6.37745"
                           zFract="0.28701395"/>
                     <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="8.27249"
                           xFract="0.98015284"
                           y3="2.15671"
                           yFract="0.25553436"
                           z3="6.35263"
                           zFract="0.28589694"/>
                     <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="2.09343"
                           xFract="0.24803673"
                           y3="0.15572"
                           yFract="0.01845024"
                           z3="6.3043"
                           zFract="0.28372187"/>
                     <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="8.27139"
                           xFract="0.98002251"
                           y3="8.43306"
                           yFract="0.99917773"
                           z3="4.25649"
                           zFract="0.19156121"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1583"
                           xFract="0.01875592"
                           y3="-0.00554"
                           yFract="-0.0006564"
                           z3="8.47949"
                           zFract="0.38161521"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.04268"
                           xFract="0.2420237"
                           y3="2.06077"
                           yFract="0.24416706"
                           z3="4.14848"
                           zFract="0.18670027"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.13675"
                           xFract="0.25316943"
                           y3="2.31743"
                           yFract="0.27457701"
                           z3="8.54413"
                           zFract="0.3845243"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51373341"
                           y3="2.17742"
                           yFract="0.25798815"
                           z3="6.25484"
                           zFract="0.28149595"/>
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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="0.75421682"
                           y3="8.39321"
                           yFract="0.99445616"
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                           zFract="0.27692709"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.51970024"
                           y3="8.38171"
                           yFract="0.9930936"
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                           xFract="0.49130569"
                           y3="8.35198"
                           yFract="0.98957109"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75208886"
                           y3="2.17556"
                           yFract="0.25776777"
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                           zFract="0.1850072"/>
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                           x3="6.36821"
                           xFract="0.75452725"
                           y3="2.24134"
                           yFract="0.26556161"
                           z3="8.81335"
                           zFract="0.39664041"/>
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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="0.05548"
                           xFract="0.00657346"
                           y3="6.26436"
                           yFract="0.74222275"
                           z3="6.34022"
                           zFract="0.28533843"/>
                     <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="2.0566"
                           xFract="0.24367299"
                           y3="4.1026"
                           yFract="0.48609005"
                           z3="6.05367"
                           zFract="0.27244239"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.98265403"
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                           yFract="0.49945616"
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                           xFract="0.02904739"
                           y3="4.27164"
                           yFract="0.50611848"
                           z3="8.97263"
                           zFract="0.40380873"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
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                     <bond atomRefs2="a35 a48" 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.31">
                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.01162085"
                           y3="4.21611"
                           yFract="0.4995391"
                           z3="9.95588"
                           zFract="0.44805941"/>
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                           xFract="0.25861019"
                           y3="4.22397"
                           yFract="0.50047038"
                           z3="8.64346"
                           zFract="0.3889946"/>
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                           x3="0.04205"
                           xFract="0.00498223"
                           y3="4.2038"
                           yFract="0.49808057"
                           z3="6.17251"
                           zFract="0.27779073"/>
                     <atom elementType="Ni"
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                           x3="4.19492"
                           xFract="0.49702844"
                           y3="6.30564"
                           yFract="0.74711374"
                           z3="8.39795"
                           zFract="0.37794554"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.02089"
                           xFract="0.00247512"
                           y3="0.01357"
                           yFract="0.00160782"
                           z3="6.32174"
                           zFract="0.28450675"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32969"
                           xFract="0.74996327"
                           y3="4.2091"
                           yFract="0.49870853"
                           z3="4.20455"
                           zFract="0.18922367"/>
                     <atom elementType="Ni"
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                           xFract="0.75018365"
                           y3="8.4237"
                           yFract="0.99806872"
                           z3="4.17677"
                           zFract="0.18797345"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19198"
                           xFract="0.49668009"
                           y3="4.1926"
                           yFract="0.49675355"
                           z3="6.30938"
                           zFract="0.2839505"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42799"
                           xFract="0.99857701"
                           y3="6.34083"
                           yFract="0.75128318"
                           z3="4.21872"
                           zFract="0.18986139"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23034"
                           xFract="0.50122512"
                           y3="6.30624"
                           yFract="0.74718483"
                           z3="4.21066"
                           zFract="0.18949865"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39443"
                           xFract="0.99460071"
                           y3="2.08468"
                           yFract="0.2470"
                           z3="4.23165"
                           zFract="0.19044329"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.24683"
                           xFract="0.50317891"
                           y3="2.08669"
                           yFract="0.24723815"
                           z3="8.6748"
                           zFract="0.39040504"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10642"
                           xFract="0.24957583"
                           y3="0.00395"
                           yFract="0.00046801"
                           z3="4.21634"
                           zFract="0.18975428"/>
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                           xFract="0.25309953"
                           y3="2.15972"
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                           z3="6.36647"
                           zFract="0.2865198"/>
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                           xFract="0.74485545"
                           y3="2.10429"
                           yFract="0.24932346"
                           z3="6.34533"
                           zFract="0.28556841"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25016114"
                           y3="4.18958"
                           yFract="0.49639573"
                           z3="4.10774"
                           zFract="0.18486679"/>
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                           id="a29"
                           x3="2.11828"
                           xFract="0.25098104"
                           y3="6.28627"
                           yFract="0.74481872"
                           z3="6.35722"
                           zFract="0.28610351"/>
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                           x3="6.22724"
                           xFract="0.73782464"
                           y3="0.1230"
                           yFract="0.01457346"
                           z3="8.67271"
                           zFract="0.39031098"/>
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                           xFract="0.2500"
                           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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50279147"
                           y3="0.05487"
                           yFract="0.00650118"
                           z3="6.35095"
                           zFract="0.28582133"/>
                     <atom elementType="Zn"
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                           xFract="0.25467654"
                           y3="0.07802"
                           yFract="0.00924408"
                           z3="8.46686"
                           zFract="0.3810468"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.9950391"
                           y3="2.06135"
                           yFract="0.24423578"
                           z3="8.43341"
                           zFract="0.3795414"/>
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                           xFract="0.73119787"
                           y3="4.18822"
                           yFract="0.4962346"
                           z3="8.45473"
                           zFract="0.3805009"/>
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                           xFract="0.99489573"
                           y3="6.40258"
                           yFract="0.75859953"
                           z3="8.42519"
                           zFract="0.37917147"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" 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>
                     <atom elementType="H"
                           id="a1"
                           x3="0.11389"
                           xFract="0.01349408"
                           y3="4.2223"
                           yFract="0.50027251"
                           z3="9.98328"
                           zFract="0.44929253"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.16816"
                           xFract="0.256891"
                           y3="4.2286"
                           yFract="0.50101896"
                           z3="8.65234"
                           zFract="0.38939424"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04828"
                           xFract="0.00572038"
                           y3="4.20287"
                           yFract="0.49797038"
                           z3="6.18053"
                           zFract="0.27815167"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19087"
                           xFract="0.49654858"
                           y3="6.30402"
                           yFract="0.7469218"
                           z3="8.39714"
                           zFract="0.37790909"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01802"
                           xFract="0.00213507"
                           y3="0.01117"
                           yFract="0.00132346"
                           z3="6.32746"
                           zFract="0.28476418"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33118"
                           xFract="0.75013981"
                           y3="4.20953"
                           yFract="0.49875948"
                           z3="4.20723"
                           zFract="0.18934428"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33233"
                           xFract="0.75027607"
                           y3="8.42542"
                           yFract="0.99827251"
                           z3="4.17708"
                           zFract="0.1879874"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19553"
                           xFract="0.49710071"
                           y3="4.19204"
                           yFract="0.4966872"
                           z3="6.31188"
                           zFract="0.28406301"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.4290"
                           xFract="0.99869668"
                           y3="6.3405"
                           yFract="0.75124408"
                           z3="4.22741"
                           zFract="0.19025248"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2301"
                           xFract="0.50119668"
                           y3="6.30788"
                           yFract="0.74737915"
                           z3="4.21102"
                           zFract="0.18951485"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39426"
                           xFract="0.99458057"
                           y3="2.08511"
                           yFract="0.24705095"
                           z3="4.24232"
                           zFract="0.19092349"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.24335"
                           xFract="0.50276659"
                           y3="2.0941"
                           yFract="0.24811611"
                           z3="8.66806"
                           zFract="0.39010171"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10425"
                           xFract="0.24931872"
                           y3="0.00361"
                           yFract="0.00042773"
                           z3="4.21287"
                           zFract="0.18959811"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14041"
                           xFract="0.25360308"
                           y3="2.16003"
                           yFract="0.25592773"
                           z3="6.3627"
                           zFract="0.28635014"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28749"
                           xFract="0.74496327"
                           y3="2.10605"
                           yFract="0.24953199"
                           z3="6.35202"
                           zFract="0.28586949"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11086"
                           xFract="0.2501019"
                           y3="4.18939"
                           yFract="0.49637322"
                           z3="4.10563"
                           zFract="0.18477183"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1161"
                           xFract="0.25072275"
                           y3="6.28181"
                           yFract="0.74429028"
                           z3="6.36578"
                           zFract="0.28648875"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.23295"
                           xFract="0.73850118"
                           y3="0.13104"
                           yFract="0.01552607"
                           z3="8.67321"
                           zFract="0.39033348"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24623"
                           xFract="0.50310782"
                           y3="0.05265"
                           yFract="0.00623815"
                           z3="6.35542"
                           zFract="0.2860225"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1497"
                           xFract="0.25470379"
                           y3="0.07597"
                           yFract="0.00900118"
                           z3="8.46105"
                           zFract="0.38078533"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40182"
                           xFract="0.9954763"
                           y3="2.06476"
                           yFract="0.24463981"
                           z3="8.45202"
                           zFract="0.38037894"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.18245"
                           xFract="0.73251777"
                           y3="4.18979"
                           yFract="0.49642062"
                           z3="8.46202"
                           zFract="0.38082898"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.39682"
                           xFract="0.99488389"
                           y3="6.40102"
                           yFract="0.75841469"
                           z3="8.44861"
                           zFract="0.38022547"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20789"
                           xFract="0.49856517"
                           y3="2.10823"
                           yFract="0.24979028"
                           z3="4.19025"
                           zFract="0.18858011"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32324"
                           xFract="0.74919905"
                           y3="6.3411"
                           yFract="0.75131517"
                           z3="6.38234"
                           zFract="0.28723402"/>
                     <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="8.27351"
                           xFract="0.9802737"
                           y3="2.1570"
                           yFract="0.25556872"
                           z3="6.37101"
                           zFract="0.28672412"/>
                     <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="2.09899"
                           xFract="0.2486955"
                           y3="0.15928"
                           yFract="0.01887204"
                           z3="6.30845"
                           zFract="0.28390864"/>
                     <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="8.27891"
                           xFract="0.98091351"
                           y3="8.43405"
                           yFract="0.99929502"
                           z3="4.26603"
                           zFract="0.19199055"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13502"
                           xFract="0.01599763"
                           y3="-0.00812"
                           yFract="-0.00096209"
                           z3="8.47595"
                           zFract="0.3814559"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.03556"
                           xFract="0.24118009"
                           y3="2.05675"
                           yFract="0.24369076"
                           z3="4.14306"
                           zFract="0.18645635"/>
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                           xFract="0.25067062"
                           y3="2.31209"
                           yFract="0.27394431"
                           z3="8.56892"
                           zFract="0.38563996"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51342062"
                           y3="2.17752"
                           yFract="0.2580"
                           z3="6.25027"
                           zFract="0.28129028"/>
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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="0.75314929"
                           y3="8.39722"
                           yFract="0.99493128"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51953318"
                           y3="8.38297"
                           yFract="0.99324289"
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                           xFract="0.49203555"
                           y3="8.35021"
                           yFract="0.98936137"
                           z3="8.4838"
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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="0.75236493"
                           y3="2.16569"
                           yFract="0.25659834"
                           z3="4.10876"
                           zFract="0.18491269"/>
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                           xFract="0.75554028"
                           y3="2.24797"
                           yFract="0.26634716"
                           z3="8.82281"
                           zFract="0.39706616"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.05598"
                           xFract="0.0066327"
                           y3="6.26537"
                           yFract="0.74234242"
                           z3="6.36025"
                           zFract="0.28623987"/>
                     <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="2.06555"
                           xFract="0.24473341"
                           y3="4.10238"
                           yFract="0.48606398"
                           z3="6.04892"
                           zFract="0.27222862"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.29708"
                           xFract="0.98306635"
                           y3="4.21485"
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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.34">
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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="0.01383768"
                           y3="4.22329"
                           yFract="0.50038981"
                           z3="9.98484"
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                           xFract="0.25695972"
                           y3="4.22832"
                           yFract="0.50098578"
                           z3="8.65414"
                           zFract="0.38947525"/>
                     <atom elementType="Ni"
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                           xFract="0.00585071"
                           y3="4.20302"
                           yFract="0.49798815"
                           z3="6.18168"
                           zFract="0.27820342"/>
                     <atom elementType="Ni"
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                           x3="4.19057"
                           xFract="0.49651303"
                           y3="6.30391"
                           yFract="0.74690877"
                           z3="8.3978"
                           zFract="0.37793879"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.01757"
                           xFract="0.00208175"
                           y3="0.0112"
                           yFract="0.00132701"
                           z3="6.32924"
                           zFract="0.28484428"/>
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                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.7501564"
                           y3="4.20977"
                           yFract="0.49878791"
                           z3="4.20656"
                           zFract="0.18931413"/>
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                           x3="6.33214"
                           xFract="0.75025355"
                           y3="8.42541"
                           yFract="0.99827133"
                           z3="4.17714"
                           zFract="0.1879901"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19481"
                           xFract="0.4970154"
                           y3="4.19245"
                           yFract="0.49673578"
                           z3="6.31168"
                           zFract="0.28405401"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42944"
                           xFract="0.99874882"
                           y3="6.34025"
                           yFract="0.75121445"
                           z3="4.22734"
                           zFract="0.19024932"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22971"
                           xFract="0.50115047"
                           y3="6.30799"
                           yFract="0.74739218"
                           z3="4.21109"
                           zFract="0.189518"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="8.39446"
                           xFract="0.99460427"
                           y3="2.0856"
                           yFract="0.247109"
                           z3="4.24249"
                           zFract="0.19093114"/>
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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="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50265758"
                           y3="2.09451"
                           yFract="0.24816469"
                           z3="8.66754"
                           zFract="0.39007831"/>
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                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.10424"
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                           y3="0.00346"
                           yFract="0.00040995"
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                           zFract="0.18960936"/>
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                           y3="2.16043"
                           yFract="0.25597512"
                           z3="6.36305"
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                           xFract="0.74499526"
                           y3="2.10519"
                           yFract="0.24943009"
                           z3="6.35317"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
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                           xFract="0.25013507"
                           y3="4.18951"
                           yFract="0.49638744"
                           z3="4.10632"
                           zFract="0.18480288"/>
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                           x3="2.11564"
                           xFract="0.25066825"
                           y3="6.28153"
                           yFract="0.74425711"
                           z3="6.36712"
                           zFract="0.28654905"/>
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                           xFract="0.73855095"
                           y3="0.13172"
                           yFract="0.01560664"
                           z3="8.67289"
                           zFract="0.39031908"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50311256"
                           y3="0.05217"
                           yFract="0.00618128"
                           z3="6.3560"
                           zFract="0.2860486"/>
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                           xFract="0.25490166"
                           y3="0.07598"
                           yFract="0.00900237"
                           z3="8.45992"
                           zFract="0.38073447"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="8.40274"
                           xFract="0.99558531"
                           y3="2.0646"
                           yFract="0.24462085"
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                     <bond atomRefs2="a15 a62" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
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                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.12525"
                           xFract="0.01484005"
                           y3="4.22592"
                           yFract="0.50070142"
                           z3="10.00114"
                           zFract="0.45009631"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.17152"
                           xFract="0.2572891"
                           y3="4.22709"
                           yFract="0.50084005"
                           z3="8.66095"
                           zFract="0.38978173"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05267"
                           xFract="0.00624052"
                           y3="4.20363"
                           yFract="0.49806043"
                           z3="6.18523"
                           zFract="0.27836319"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.18993"
                           xFract="0.4964372"
                           y3="6.30369"
                           yFract="0.7468827"
                           z3="8.40079"
                           zFract="0.37807336"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01625"
                           xFract="0.00192536"
                           y3="0.01172"
                           yFract="0.00138863"
                           z3="6.33557"
                           zFract="0.28512916"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33178"
                           xFract="0.7502109"
                           y3="4.21038"
                           yFract="0.49886019"
                           z3="4.20407"
                           zFract="0.18920207"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33138"
                           xFract="0.75016351"
                           y3="8.42526"
                           yFract="0.99825355"
                           z3="4.1775"
                           zFract="0.1880063"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19176"
                           xFract="0.49665403"
                           y3="4.19385"
                           yFract="0.49690166"
                           z3="6.31077"
                           zFract="0.28401305"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43108"
                           xFract="0.99894313"
                           y3="6.3394"
                           yFract="0.75111374"
                           z3="4.22606"
                           zFract="0.19019172"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22814"
                           xFract="0.50096445"
                           y3="6.30822"
                           yFract="0.74741943"
                           z3="4.21153"
                           zFract="0.1895378"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39529"
                           xFract="0.99470261"
                           y3="2.08736"
                           yFract="0.24731754"
                           z3="4.24185"
                           zFract="0.19090234"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23935"
                           xFract="0.50229265"
                           y3="2.09513"
                           yFract="0.24823815"
                           z3="8.6664"
                           zFract="0.390027"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10445"
                           xFract="0.24934242"
                           y3="0.00297"
                           yFract="0.0003519"
                           z3="4.21484"
                           zFract="0.18968677"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14035"
                           xFract="0.25359597"
                           y3="2.16162"
                           yFract="0.25611611"
                           z3="6.36518"
                           zFract="0.28646175"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28859"
                           xFract="0.7450936"
                           y3="2.10183"
                           yFract="0.24903199"
                           z3="6.3573"
                           zFract="0.28610711"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11244"
                           xFract="0.2502891"
                           y3="4.18997"
                           yFract="0.49644194"
                           z3="4.10899"
                           zFract="0.18492304"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11394"
                           xFract="0.25046682"
                           y3="6.28105"
                           yFract="0.74420024"
                           z3="6.37169"
                           zFract="0.28675473"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.23426"
                           xFract="0.7386564"
                           y3="0.13369"
                           yFract="0.01584005"
                           z3="8.67141"
                           zFract="0.39025248"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24606"
                           xFract="0.50308768"
                           y3="0.05054"
                           yFract="0.00598815"
                           z3="6.35755"
                           zFract="0.28611836"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.15649"
                           xFract="0.25550829"
                           y3="0.07632"
                           yFract="0.00904265"
                           z3="8.45622"
                           zFract="0.38056796"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40595"
                           xFract="0.99596564"
                           y3="2.06376"
                           yFract="0.24452133"
                           z3="8.45964"
                           zFract="0.38072187"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.18379"
                           xFract="0.73267654"
                           y3="4.1945"
                           yFract="0.49697867"
                           z3="8.4662"
                           zFract="0.3810171"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.39509"
                           xFract="0.99467891"
                           y3="6.40185"
                           yFract="0.75851303"
                           z3="8.4560"
                           zFract="0.38055806"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20801"
                           xFract="0.49857938"
                           y3="2.10848"
                           yFract="0.24981991"
                           z3="4.18736"
                           zFract="0.18845005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32476"
                           xFract="0.74937915"
                           y3="6.34027"
                           yFract="0.75121682"
                           z3="6.38513"
                           zFract="0.28735959"/>
                     <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="8.27617"
                           xFract="0.98058886"
                           y3="2.1585"
                           yFract="0.25574645"
                           z3="6.37725"
                           zFract="0.28700495"/>
                     <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="2.09967"
                           xFract="0.24877607"
                           y3="0.15852"
                           yFract="0.01878199"
                           z3="6.31281"
                           zFract="0.28410486"/>
                     <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="8.27716"
                           xFract="0.98070616"
                           y3="8.43399"
                           yFract="0.99928791"
                           z3="4.26731"
                           zFract="0.19204815"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12723"
                           xFract="0.01507464"
                           y3="-0.00854"
                           yFract="-0.00101185"
                           z3="8.47901"
                           zFract="0.38159361"/>
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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="0.24142654"
                           y3="2.05565"
                           yFract="0.24356043"
                           z3="4.14253"
                           zFract="0.18643249"/>
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                           xFract="0.24931398"
                           y3="2.30915"
                           yFract="0.27359597"
                           z3="8.57559"
                           zFract="0.38594014"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51317891"
                           y3="2.17842"
                           yFract="0.25810664"
                           z3="6.25272"
                           zFract="0.28140054"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75321564"
                           y3="8.40235"
                           yFract="0.9955391"
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                           zFract="0.27692979"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51931754"
                           y3="8.38465"
                           yFract="0.99344194"
                           z3="4.19782"
                           zFract="0.18892079"/>
                     <atom elementType="O"
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                           xFract="0.49143246"
                           y3="8.35391"
                           yFract="0.98979976"
                           z3="8.48328"
                           zFract="0.38178578"/>
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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="6.35001"
                           xFract="0.75237085"
                           y3="2.16257"
                           yFract="0.25622867"
                           z3="4.11136"
                           zFract="0.1850297"/>
                     <atom elementType="O"
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                           x3="6.38137"
                           xFract="0.75608649"
                           y3="2.25229"
                           yFract="0.266859"
                           z3="8.8280"
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                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.05686"
                           xFract="0.00673697"
                           y3="6.26214"
                           yFract="0.74195972"
                           z3="6.36627"
                           zFract="0.2865108"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
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               <molecule id="calculation.position.37">
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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="0.01634242"
                           y3="4.22988"
                           yFract="0.50117062"
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                           y3="4.22525"
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                           z3="8.67118"
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                           y3="4.20456"
                           yFract="0.49817062"
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                           xFract="0.49632464"
                           y3="6.30336"
                           yFract="0.7468436"
                           z3="8.40527"
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                           z3="0.0000"
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                           xFract="0.00168839"
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                           yFract="0.00148223"
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                           xFract="0.7500"
                           y3="4.2200"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.21131"
                           yFract="0.49897038"
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                           y3="8.42503"
                           yFract="0.9982263"
                           z3="4.17803"
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                           y3="4.19595"
                           yFract="0.49715047"
                           z3="6.30942"
                           zFract="0.2839523"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
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                           y3="0.0000"
                           yFract="0.0000"
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                           x3="0.0000"
                           xFract="0.0000"
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                           z3="0.0000"
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                           y3="6.33812"
                           yFract="0.75096209"
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                           xFract="0.50068602"
                           y3="6.30857"
                           yFract="0.7474609"
                           z3="4.21219"
                           zFract="0.18956751"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99484834"
                           y3="2.0900"
                           yFract="0.24763033"
                           z3="4.2409"
                           zFract="0.19085959"/>
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                           xFract="0.0000"
                           y3="4.2200"
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                           y3="2.1100"
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                           zFract="0.0000"/>
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                           yFract="0.24834953"
                           z3="8.66467"
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                           y3="0.00223"
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                           y3="2.09678"
                           yFract="0.24843365"
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                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.19066"
                           yFract="0.4965237"
                           z3="4.1130"
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                           xFract="0.25016588"
                           y3="6.28034"
                           yFract="0.74411611"
                           z3="6.37856"
                           zFract="0.28706391"/>
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                           xFract="0.73881517"
                           y3="0.13665"
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                           z3="8.6692"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="6.3300"
                           yFract="0.7500"
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                           y3="0.04811"
                           yFract="0.00570024"
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                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
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                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a61" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
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                     <bond atomRefs2="a23 a74" order="S"/>
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                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
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                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
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                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.13025"
                           xFract="0.01543246"
                           y3="4.22761"
                           yFract="0.50090166"
                           z3="10.00965"
                           zFract="0.4504793"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.17183"
                           xFract="0.25732583"
                           y3="4.22697"
                           yFract="0.50082583"
                           z3="8.66506"
                           zFract="0.3899667"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05404"
                           xFract="0.00640284"
                           y3="4.20383"
                           yFract="0.49808412"
                           z3="6.18697"
                           zFract="0.27844149"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.18969"
                           xFract="0.49640877"
                           y3="6.30361"
                           yFract="0.74687322"
                           z3="8.40285"
                           zFract="0.37816607"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01559"
                           xFract="0.00184716"
                           y3="0.01219"
                           yFract="0.00144431"
                           z3="6.33895"
                           zFract="0.28528128"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33211"
                           xFract="0.75025"
                           y3="4.21043"
                           yFract="0.49886611"
                           z3="4.20328"
                           zFract="0.18916652"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33097"
                           xFract="0.75011493"
                           y3="8.42529"
                           yFract="0.99825711"
                           z3="4.17789"
                           zFract="0.18802385"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19028"
                           xFract="0.49647867"
                           y3="4.19426"
                           yFract="0.49695024"
                           z3="6.31056"
                           zFract="0.2840036"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43194"
                           xFract="0.99904502"
                           y3="6.33907"
                           yFract="0.75107464"
                           z3="4.22535"
                           zFract="0.19015977"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22731"
                           xFract="0.50086611"
                           y3="6.30832"
                           yFract="0.74743128"
                           z3="4.21201"
                           zFract="0.18955941"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39573"
                           xFract="0.99475474"
                           y3="2.08817"
                           yFract="0.24741351"
                           z3="4.24135"
                           zFract="0.19087984"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23779"
                           xFract="0.50210782"
                           y3="2.09531"
                           yFract="0.24825948"
                           z3="8.66594"
                           zFract="0.3900063"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10454"
                           xFract="0.24935308"
                           y3="0.0028"
                           yFract="0.00033175"
                           z3="4.21623"
                           zFract="0.18974932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.14006"
                           xFract="0.25356161"
                           y3="2.16188"
                           yFract="0.25614692"
                           z3="6.36675"
                           zFract="0.2865324"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28895"
                           xFract="0.74513626"
                           y3="2.10029"
                           yFract="0.24884953"
                           z3="6.35992"
                           zFract="0.28622502"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11328"
                           xFract="0.25038863"
                           y3="4.19014"
                           yFract="0.49646209"
                           z3="4.1102"
                           zFract="0.1849775"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11291"
                           xFract="0.25034479"
                           y3="6.28099"
                           yFract="0.74419313"
                           z3="6.37437"
                           zFract="0.28687534"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.2345"
                           xFract="0.73868483"
                           y3="0.13498"
                           yFract="0.01599289"
                           z3="8.67042"
                           zFract="0.39020792"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24588"
                           xFract="0.50306635"
                           y3="0.04973"
                           yFract="0.00589218"
                           z3="6.35806"
                           zFract="0.28614131"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.15756"
                           xFract="0.25563507"
                           y3="0.0766"
                           yFract="0.00907583"
                           z3="8.45449"
                           zFract="0.3804901"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40755"
                           xFract="0.99615521"
                           y3="2.06345"
                           yFract="0.2444846"
                           z3="8.46305"
                           zFract="0.38087534"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.1840"
                           xFract="0.73270142"
                           y3="4.19564"
                           yFract="0.49711374"
                           z3="8.46819"
                           zFract="0.38110666"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.39443"
                           xFract="0.99460071"
                           y3="6.40219"
                           yFract="0.75855332"
                           z3="8.45887"
                           zFract="0.38068722"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.2082"
                           xFract="0.4986019"
                           y3="2.10867"
                           yFract="0.24984242"
                           z3="4.18674"
                           zFract="0.18842214"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3254"
                           xFract="0.74945498"
                           y3="6.33982"
                           yFract="0.75116351"
                           z3="6.38625"
                           zFract="0.28740999"/>
                     <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="8.27765"
                           xFract="0.98076422"
                           y3="2.15922"
                           yFract="0.25583175"
                           z3="6.3794"
                           zFract="0.28710171"/>
                     <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="2.09943"
                           xFract="0.24874763"
                           y3="0.1583"
                           yFract="0.01875592"
                           z3="6.3148"
                           zFract="0.28419442"/>
                     <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="8.2763"
                           xFract="0.98060427"
                           y3="8.43389"
                           yFract="0.99927607"
                           z3="4.26795"
                           zFract="0.19207696"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12487"
                           xFract="0.01479502"
                           y3="-0.00898"
                           yFract="-0.00106398"
                           z3="8.48076"
                           zFract="0.38167237"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.03884"
                           xFract="0.24156872"
                           y3="2.05518"
                           yFract="0.24350474"
                           z3="4.14252"
                           zFract="0.18643204"/>
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                           x3="2.09921"
                           xFract="0.24872156"
                           y3="2.30811"
                           yFract="0.27347275"
                           z3="8.57829"
                           zFract="0.38606166"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.33036"
                           xFract="0.51307583"
                           y3="2.17885"
                           yFract="0.25815758"
                           z3="6.25403"
                           zFract="0.2814595"/>
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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="6.35752"
                           xFract="0.75326066"
                           y3="8.4044"
                           yFract="0.99578199"
                           z3="6.15412"
                           zFract="0.2769631"/>
                     <atom elementType="O"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="4.3822"
                           xFract="0.51921801"
                           y3="8.3852"
                           yFract="0.99350711"
                           z3="4.19822"
                           zFract="0.18893879"/>
                     <atom elementType="O"
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                           x3="4.14654"
                           xFract="0.49129621"
                           y3="8.35583"
                           yFract="0.99002725"
                           z3="8.48328"
                           zFract="0.38178578"/>
                     <atom elementType="O"
                           id="a59"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.35001"
                           xFract="0.75237085"
                           y3="2.16156"
                           yFract="0.256109"
                           z3="4.11252"
                           zFract="0.18508191"/>
                     <atom elementType="O"
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                           x3="6.38343"
                           xFract="0.75633057"
                           y3="2.25455"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.40">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.7500"
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                           y3="6.30836"
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                           y3="0.0000"
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                           yFract="0.74424171"
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                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
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                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.16318"
                           xFract="0.01933412"
                           y3="4.24044"
                           yFract="0.5024218"
                           z3="10.04957"
                           zFract="0.45227588"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.15468"
                           xFract="0.25529384"
                           y3="4.23501"
                           yFract="0.50177844"
                           z3="8.69327"
                           zFract="0.39123627"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05466"
                           xFract="0.0064763"
                           y3="4.20262"
                           yFract="0.49794076"
                           z3="6.1934"
                           zFract="0.27873087"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.18995"
                           xFract="0.49643957"
                           y3="6.30387"
                           yFract="0.74690403"
                           z3="8.42057"
                           zFract="0.37896355"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01312"
                           xFract="0.0015545"
                           y3="0.01742"
                           yFract="0.00206398"
                           z3="6.35589"
                           zFract="0.28604365"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33501"
                           xFract="0.7505936"
                           y3="4.20619"
                           yFract="0.49836374"
                           z3="4.20777"
                           zFract="0.18936859"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32885"
                           xFract="0.74986374"
                           y3="8.42731"
                           yFract="0.99849645"
                           z3="4.18317"
                           zFract="0.18826148"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.1852"
                           xFract="0.49587678"
                           y3="4.19098"
                           yFract="0.49656161"
                           z3="6.31371"
                           zFract="0.28414536"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43581"
                           xFract="0.99950355"
                           y3="6.33938"
                           yFract="0.75111137"
                           z3="4.22158"
                           zFract="0.1899901"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22327"
                           xFract="0.50038744"
                           y3="6.30858"
                           yFract="0.74746209"
                           z3="4.21829"
                           zFract="0.18984203"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.3981"
                           xFract="0.99503555"
                           y3="2.09022"
                           yFract="0.2476564"
                           z3="4.2361"
                           zFract="0.19064356"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23143"
                           xFract="0.50135427"
                           y3="2.09358"
                           yFract="0.2480545"
                           z3="8.66612"
                           zFract="0.3900144"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10465"
                           xFract="0.24936611"
                           y3="0.00332"
                           yFract="0.00039336"
                           z3="4.23065"
                           zFract="0.19039829"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13532"
                           xFract="0.2530"
                           y3="2.1572"
                           yFract="0.25559242"
                           z3="6.3816"
                           zFract="0.28720072"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.2895"
                           xFract="0.74520142"
                           y3="2.09659"
                           yFract="0.24841114"
                           z3="6.37969"
                           zFract="0.28711476"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11973"
                           xFract="0.25115284"
                           y3="4.18973"
                           yFract="0.49641351"
                           z3="4.11268"
                           zFract="0.18508911"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10552"
                           xFract="0.24946919"
                           y3="6.28382"
                           yFract="0.74452844"
                           z3="6.39162"
                           zFract="0.28765167"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.23188"
                           xFract="0.73837441"
                           y3="0.14514"
                           yFract="0.01719668"
                           z3="8.6622"
                           zFract="0.38983798"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24383"
                           xFract="0.50282346"
                           y3="0.04641"
                           yFract="0.00549882"
                           z3="6.35566"
                           zFract="0.2860333"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13648"
                           xFract="0.25313744"
                           y3="0.07949"
                           yFract="0.00941825"
                           z3="8.44974"
                           zFract="0.38027633"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41395"
                           xFract="0.99691351"
                           y3="2.06387"
                           yFract="0.24453436"
                           z3="8.48573"
                           zFract="0.38189604"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.18175"
                           xFract="0.73243483"
                           y3="4.18891"
                           yFract="0.49631635"
                           z3="8.48239"
                           zFract="0.38174572"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.39232"
                           xFract="0.99435071"
                           y3="6.40365"
                           yFract="0.7587263"
                           z3="8.47306"
                           zFract="0.38132583"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21129"
                           xFract="0.49896801"
                           y3="2.11071"
                           yFract="0.25008412"
                           z3="4.19226"
                           zFract="0.18867057"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32895"
                           xFract="0.74987559"
                           y3="6.33602"
                           yFract="0.75071327"
                           z3="6.39137"
                           zFract="0.28764041"/>
                     <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="8.29018"
                           xFract="0.98224882"
                           y3="2.16424"
                           yFract="0.25642654"
                           z3="6.38492"
                           zFract="0.28735014"/>
                     <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="2.09092"
                           xFract="0.24773934"
                           y3="0.15922"
                           yFract="0.01886493"
                           z3="6.32721"
                           zFract="0.28475293"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="8.27107"
                           xFract="0.9799846"
                           y3="8.43222"
                           yFract="0.9990782"
                           z3="4.27364"
                           zFract="0.19233303"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12432"
                           xFract="0.01472986"
                           y3="-0.01531"
                           yFract="-0.00181398"
                           z3="8.49599"
                           zFract="0.38235779"/>
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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="2.04881"
                           xFract="0.24275"
                           y3="2.05234"
                           yFract="0.24316825"
                           z3="4.14508"
                           zFract="0.18654725"/>
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                           x3="2.0702"
                           xFract="0.24528436"
                           y3="2.30548"
                           yFract="0.27316114"
                           z3="8.59282"
                           zFract="0.38671557"/>
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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="4.32574"
                           xFract="0.51252844"
                           y3="2.18173"
                           yFract="0.25849882"
                           z3="6.26407"
                           zFract="0.28191134"/>
                     <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"
                           id="a55"
                           x3="6.36054"
                           xFract="0.75361848"
                           y3="8.41333"
                           yFract="0.99684005"
                           z3="6.16229"
                           zFract="0.27733078"/>
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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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                           x3="4.37688"
                           xFract="0.51858768"
                           y3="8.38558"
                           yFract="0.99355213"
                           z3="4.20504"
                           zFract="0.18924572"/>
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                           id="a58"
                           x3="4.15636"
                           xFract="0.49245972"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
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                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" 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.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.16608"
                           xFract="0.01967773"
                           y3="4.24515"
                           yFract="0.50297986"
                           z3="10.04988"
                           zFract="0.45228983"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.16412"
                           xFract="0.25641232"
                           y3="4.23401"
                           yFract="0.50165995"
                           z3="8.68674"
                           zFract="0.39094239"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05382"
                           xFract="0.00637678"
                           y3="4.20068"
                           yFract="0.4977109"
                           z3="6.18906"
                           zFract="0.27853555"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19234"
                           xFract="0.49672275"
                           y3="6.3048"
                           yFract="0.74701422"
                           z3="8.42104"
                           zFract="0.3789847"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0098"
                           xFract="0.00116114"
                           y3="0.01724"
                           yFract="0.00204265"
                           z3="6.34927"
                           zFract="0.28574572"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33618"
                           xFract="0.75073223"
                           y3="4.20688"
                           yFract="0.4984455"
                           z3="4.21334"
                           zFract="0.18961926"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32898"
                           xFract="0.74987915"
                           y3="8.42861"
                           yFract="0.99865047"
                           z3="4.18588"
                           zFract="0.18838344"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18872"
                           xFract="0.49629384"
                           y3="4.19104"
                           yFract="0.49656872"
                           z3="6.31647"
                           zFract="0.28426958"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43404"
                           xFract="0.99929384"
                           y3="6.34025"
                           yFract="0.75121445"
                           z3="4.22602"
                           zFract="0.19018992"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2251"
                           xFract="0.50060427"
                           y3="6.30727"
                           yFract="0.74730687"
                           z3="4.2210"
                           zFract="0.189964"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39816"
                           xFract="0.99504265"
                           y3="2.08793"
                           yFract="0.24738507"
                           z3="4.23908"
                           zFract="0.19077768"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.23016"
                           xFract="0.50120379"
                           y3="2.09285"
                           yFract="0.24796801"
                           z3="8.66608"
                           zFract="0.3900126"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1036"
                           xFract="0.24924171"
                           y3="0.00328"
                           yFract="0.00038863"
                           z3="4.2305"
                           zFract="0.19039154"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1342"
                           xFract="0.2528673"
                           y3="2.16021"
                           yFract="0.25594905"
                           z3="6.38325"
                           zFract="0.28727498"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29174"
                           xFract="0.74546682"
                           y3="2.10102"
                           yFract="0.24893602"
                           z3="6.38199"
                           zFract="0.28721827"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11992"
                           xFract="0.25117536"
                           y3="4.18799"
                           yFract="0.49620735"
                           z3="4.11566"
                           zFract="0.18522322"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10793"
                           xFract="0.24975474"
                           y3="6.28211"
                           yFract="0.74432583"
                           z3="6.39106"
                           zFract="0.28762646"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22955"
                           xFract="0.73809834"
                           y3="0.14914"
                           yFract="0.01767062"
                           z3="8.66086"
                           zFract="0.38977768"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24325"
                           xFract="0.50275474"
                           y3="0.0464"
                           yFract="0.00549763"
                           z3="6.35643"
                           zFract="0.28606796"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14268"
                           xFract="0.25387204"
                           y3="0.08013"
                           yFract="0.00949408"
                           z3="8.45666"
                           zFract="0.38058776"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40923"
                           xFract="0.99635427"
                           y3="2.06818"
                           yFract="0.24504502"
                           z3="8.48889"
                           zFract="0.38203825"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.17909"
                           xFract="0.73211967"
                           y3="4.19204"
                           yFract="0.4966872"
                           z3="8.4840"
                           zFract="0.38181818"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.38861"
                           xFract="0.99391114"
                           y3="6.40031"
                           yFract="0.75833057"
                           z3="8.47477"
                           zFract="0.38140279"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21258"
                           xFract="0.49912085"
                           y3="2.1113"
                           yFract="0.25015403"
                           z3="4.19606"
                           zFract="0.18884158"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32662"
                           xFract="0.74959953"
                           y3="6.33498"
                           yFract="0.75059005"
                           z3="6.39283"
                           zFract="0.28770612"/>
                     <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="8.2893"
                           xFract="0.98214455"
                           y3="2.16244"
                           yFract="0.25621327"
                           z3="6.38487"
                           zFract="0.28734788"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.08815"
                           xFract="0.24741114"
                           y3="0.15911"
                           yFract="0.0188519"
                           z3="6.3293"
                           zFract="0.28484698"/>
                     <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="8.2746"
                           xFract="0.98040284"
                           y3="8.43287"
                           yFract="0.99915521"
                           z3="4.27627"
                           zFract="0.1924514"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1218"
                           xFract="0.01443128"
                           y3="-0.01897"
                           yFract="-0.00224763"
                           z3="8.49973"
                           zFract="0.3825261"/>
                     <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="2.04786"
                           xFract="0.24263744"
                           y3="2.05285"
                           yFract="0.24322867"
                           z3="4.14569"
                           zFract="0.18657471"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.06699"
                           xFract="0.24490403"
                           y3="2.31265"
                           yFract="0.27401066"
                           z3="8.59833"
                           zFract="0.38696355"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
                           x3="4.3252"
                           xFract="0.51246445"
                           y3="2.17878"
                           yFract="0.25814929"
                           z3="6.26605"
                           zFract="0.28200045"/>
                     <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"
                           id="a55"
                           x3="6.36008"
                           xFract="0.75356398"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.17005"
                           xFract="0.0201481"
                           y3="4.24772"
                           yFract="0.50328436"
                           z3="10.0569"
                           zFract="0.45260576"/>
                     <atom elementType="Ni"
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                           x3="2.16469"
                           xFract="0.25647986"
                           y3="4.23468"
                           yFract="0.50173934"
                           z3="8.68788"
                           zFract="0.3909937"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05368"
                           xFract="0.00636019"
                           y3="4.20003"
                           yFract="0.49763389"
                           z3="6.18853"
                           zFract="0.2785117"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19303"
                           xFract="0.4968045"
                           y3="6.30514"
                           yFract="0.7470545"
                           z3="8.42295"
                           zFract="0.37907066"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00866"
                           xFract="0.00102607"
                           y3="0.01764"
                           yFract="0.00209005"
                           z3="6.34932"
                           zFract="0.28574797"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33675"
                           xFract="0.75079976"
                           y3="4.20669"
                           yFract="0.49842299"
                           z3="4.21522"
                           zFract="0.18970387"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32886"
                           xFract="0.74986493"
                           y3="8.42915"
                           yFract="0.99871445"
                           z3="4.18717"
                           zFract="0.18844149"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18911"
                           xFract="0.49634005"
                           y3="4.19075"
                           yFract="0.49653436"
                           z3="6.31766"
                           zFract="0.28432313"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="8.43391"
                           xFract="0.99927844"
                           y3="6.34051"
                           yFract="0.75124526"
                           z3="4.22697"
                           zFract="0.19023267"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22522"
                           xFract="0.50061848"
                           y3="6.30691"
                           yFract="0.74726422"
                           z3="4.22237"
                           zFract="0.19002565"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39844"
                           xFract="0.99507583"
                           y3="2.08749"
                           yFract="0.24733294"
                           z3="4.23944"
                           zFract="0.19079388"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.22912"
                           xFract="0.50108057"
                           y3="2.09241"
                           yFract="0.24791588"
                           z3="8.66607"
                           zFract="0.39001215"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10334"
                           xFract="0.2492109"
                           y3="0.0033"
                           yFract="0.000391"
                           z3="4.23185"
                           zFract="0.1904523"/>
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                           id="a25"
                           x3="2.1334"
                           xFract="0.25277251"
                           y3="2.16052"
                           yFract="0.25598578"
                           z3="6.38522"
                           zFract="0.28736364"/>
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                           xFract="0.74554265"
                           y3="2.10181"
                           yFract="0.24902962"
                           z3="6.3846"
                           zFract="0.28733573"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.12059"
                           xFract="0.25125474"
                           y3="4.18745"
                           yFract="0.49614336"
                           z3="4.11671"
                           zFract="0.18527048"/>
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                           id="a29"
                           x3="2.10789"
                           xFract="0.24975"
                           y3="6.28186"
                           yFract="0.74429621"
                           z3="6.39268"
                           zFract="0.28769937"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22867"
                           xFract="0.73799408"
                           y3="0.1514"
                           yFract="0.01793839"
                           z3="8.65966"
                           zFract="0.38972367"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50270142"
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                           yFract="0.00545972"
                           z3="6.3565"
                           zFract="0.28607111"/>
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                           xFract="0.25383531"
                           y3="0.08061"
                           yFract="0.00955095"
                           z3="8.45828"
                           zFract="0.38066067"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.99627962"
                           y3="2.06942"
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                           y3="4.19223"
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                           y3="6.39947"
                           yFract="0.75823104"
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                           y3="2.11166"
                           yFract="0.25019668"
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                           xFract="0.74956161"
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                           yFract="0.75050948"
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                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a38 a81" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.17601"
                           xFract="0.02085427"
                           y3="4.25159"
                           yFract="0.50374289"
                           z3="10.06743"
                           zFract="0.45307966"/>
                     <atom elementType="Ni"
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                           x3="2.16555"
                           xFract="0.25658175"
                           y3="4.23568"
                           yFract="0.50185782"
                           z3="8.68959"
                           zFract="0.39107066"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05347"
                           xFract="0.00633531"
                           y3="4.19905"
                           yFract="0.49751777"
                           z3="6.18774"
                           zFract="0.27847615"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19407"
                           xFract="0.49692773"
                           y3="6.30564"
                           yFract="0.74711374"
                           z3="8.42581"
                           zFract="0.37919937"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00696"
                           xFract="0.00082464"
                           y3="0.01823"
                           yFract="0.00215995"
                           z3="6.34938"
                           zFract="0.28575068"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33759"
                           xFract="0.75089929"
                           y3="4.2064"
                           yFract="0.49838863"
                           z3="4.21803"
                           zFract="0.18983033"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32867"
                           xFract="0.74984242"
                           y3="8.42995"
                           yFract="0.99880924"
                           z3="4.1891"
                           zFract="0.18852835"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18969"
                           xFract="0.49640877"
                           y3="4.19031"
                           yFract="0.49648223"
                           z3="6.31944"
                           zFract="0.28440324"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43372"
                           xFract="0.99925592"
                           y3="6.34089"
                           yFract="0.75129028"
                           z3="4.22839"
                           zFract="0.19029658"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2254"
                           xFract="0.50063981"
                           y3="6.30638"
                           yFract="0.74720142"
                           z3="4.22443"
                           zFract="0.19011836"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39886"
                           xFract="0.99512559"
                           y3="2.08684"
                           yFract="0.24725592"
                           z3="4.23999"
                           zFract="0.19081863"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22756"
                           xFract="0.50089573"
                           y3="2.09175"
                           yFract="0.24783768"
                           z3="8.66606"
                           zFract="0.3900117"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10293"
                           xFract="0.24916232"
                           y3="0.00334"
                           yFract="0.00039573"
                           z3="4.23386"
                           zFract="0.19054275"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13219"
                           xFract="0.25262915"
                           y3="2.16098"
                           yFract="0.25604028"
                           z3="6.38818"
                           zFract="0.28749685"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29334"
                           xFract="0.7456564"
                           y3="2.10298"
                           yFract="0.24916825"
                           z3="6.38852"
                           zFract="0.28751215"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12159"
                           xFract="0.25137322"
                           y3="4.18664"
                           yFract="0.49604739"
                           z3="4.11828"
                           zFract="0.18534113"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10783"
                           xFract="0.24974289"
                           y3="6.28149"
                           yFract="0.74425237"
                           z3="6.3951"
                           zFract="0.28780828"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22735"
                           xFract="0.73783768"
                           y3="0.15478"
                           yFract="0.01833886"
                           z3="8.65785"
                           zFract="0.38964221"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24213"
                           xFract="0.50262204"
                           y3="0.04559"
                           yFract="0.00540166"
                           z3="6.3566"
                           zFract="0.28607561"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.1419"
                           xFract="0.25377962"
                           y3="0.08132"
                           yFract="0.00963507"
                           z3="8.46071"
                           zFract="0.38077003"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40766"
                           xFract="0.99616825"
                           y3="2.07127"
                           yFract="0.24541114"
                           z3="8.49705"
                           zFract="0.38240549"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.1766"
                           xFract="0.73182464"
                           y3="4.19252"
                           yFract="0.49674408"
                           z3="8.48896"
                           zFract="0.3820414"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.38539"
                           xFract="0.99352962"
                           y3="6.3982"
                           yFract="0.75808057"
                           z3="8.47989"
                           zFract="0.38163321"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21428"
                           xFract="0.49932227"
                           y3="2.11219"
                           yFract="0.25025948"
                           z3="4.20002"
                           zFract="0.1890198"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32582"
                           xFract="0.74950474"
                           y3="6.33328"
                           yFract="0.75038863"
                           z3="6.39531"
                           zFract="0.28781773"/>
                     <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="8.29168"
                           xFract="0.98242654"
                           y3="2.16234"
                           yFract="0.25620142"
                           z3="6.38651"
                           zFract="0.28742169"/>
                     <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="2.08415"
                           xFract="0.2469372"
                           y3="0.15943"
                           yFract="0.01888981"
                           z3="6.33403"
                           zFract="0.28505986"/>
                     <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="8.27576"
                           xFract="0.98054028"
                           y3="8.43295"
                           yFract="0.99916469"
                           z3="4.27934"
                           zFract="0.19258956"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11972"
                           xFract="0.01418483"
                           y3="-0.02309"
                           yFract="-0.00273578"
                           z3="8.50605"
                           zFract="0.38281053"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.0495"
                           xFract="0.24283175"
                           y3="2.05248"
                           yFract="0.24318483"
                           z3="4.14665"
                           zFract="0.18661791"/>
                     <atom elementType="O"
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                           x3="2.05699"
                           xFract="0.24371919"
                           y3="2.31696"
                           yFract="0.27452133"
                           z3="8.60616"
                           zFract="0.38731593"/>
                     <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="4.32379"
                           xFract="0.51229739"
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                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.18479"
                           xFract="0.02189455"
                           y3="4.25728"
                           yFract="0.50441706"
                           z3="10.08292"
                           zFract="0.45377678"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.16682"
                           xFract="0.25673223"
                           y3="4.23716"
                           yFract="0.50203318"
                           z3="8.6921"
                           zFract="0.39118362"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05316"
                           xFract="0.00629858"
                           y3="4.19761"
                           yFract="0.49734716"
                           z3="6.18657"
                           zFract="0.27842349"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19561"
                           xFract="0.49711019"
                           y3="6.30638"
                           yFract="0.74720142"
                           z3="8.43002"
                           zFract="0.37938884"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00445"
                           xFract="0.00052725"
                           y3="0.01911"
                           yFract="0.00226422"
                           z3="6.34948"
                           zFract="0.28575518"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33884"
                           xFract="0.75104739"
                           y3="4.20598"
                           yFract="0.49833886"
                           z3="4.22217"
                           zFract="0.19001665"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3284"
                           xFract="0.74981043"
                           y3="8.43114"
                           yFract="0.99895024"
                           z3="4.19194"
                           zFract="0.18865617"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19054"
                           xFract="0.49650948"
                           y3="4.18967"
                           yFract="0.4964064"
                           z3="6.32206"
                           zFract="0.28452115"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43344"
                           xFract="0.99922275"
                           y3="6.34146"
                           yFract="0.75135782"
                           z3="4.23049"
                           zFract="0.19039109"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22566"
                           xFract="0.50067062"
                           y3="6.3056"
                           yFract="0.747109"
                           z3="4.22746"
                           zFract="0.19025473"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39947"
                           xFract="0.99519787"
                           y3="2.08587"
                           yFract="0.247141"
                           z3="4.2408"
                           zFract="0.19085509"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22527"
                           xFract="0.50062441"
                           y3="2.09077"
                           yFract="0.24772156"
                           z3="8.66604"
                           zFract="0.3900108"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10234"
                           xFract="0.24909242"
                           y3="0.00339"
                           yFract="0.00040166"
                           z3="4.23683"
                           zFract="0.19067642"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13041"
                           xFract="0.25241825"
                           y3="2.16167"
                           yFract="0.25612204"
                           z3="6.39254"
                           zFract="0.28769307"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29475"
                           xFract="0.74582346"
                           y3="2.10471"
                           yFract="0.24937322"
                           z3="6.39428"
                           zFract="0.28777138"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12306"
                           xFract="0.25154739"
                           y3="4.18545"
                           yFract="0.4959064"
                           z3="4.12059"
                           zFract="0.18544509"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10774"
                           xFract="0.24973223"
                           y3="6.28094"
                           yFract="0.7441872"
                           z3="6.39866"
                           zFract="0.2879685"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.2254"
                           xFract="0.73760664"
                           y3="0.15976"
                           yFract="0.01892891"
                           z3="8.6552"
                           zFract="0.38952295"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24113"
                           xFract="0.50250355"
                           y3="0.04487"
                           yFract="0.00531635"
                           z3="6.35675"
                           zFract="0.28608236"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14122"
                           xFract="0.25369905"
                           y3="0.08237"
                           yFract="0.00975948"
                           z3="8.46429"
                           zFract="0.38093114"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40629"
                           xFract="0.99600592"
                           y3="2.0740"
                           yFract="0.2457346"
                           z3="8.50425"
                           zFract="0.38272952"/>
                     <atom elementType="Zn"
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                           x3="6.1744"
                           xFract="0.73156398"
                           y3="4.19295"
                           yFract="0.49679502"
                           z3="8.49334"
                           zFract="0.38223852"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.38255"
                           xFract="0.99319313"
                           y3="6.39635"
                           yFract="0.75786137"
                           z3="8.48442"
                           zFract="0.38183708"/>
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                           x3="4.21578"
                           xFract="0.4995"
                           y3="2.11297"
                           yFract="0.2503519"
                           z3="4.20351"
                           zFract="0.18917687"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32512"
                           xFract="0.7494218"
                           y3="6.33178"
                           yFract="0.7502109"
                           z3="6.3975"
                           zFract="0.28791629"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.98267536"
                           y3="2.16225"
                           yFract="0.25619076"
                           z3="6.38795"
                           zFract="0.2874865"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.24651777"
                           y3="0.15972"
                           yFract="0.01892417"
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                           zFract="0.28524797"/>
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                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.98066114"
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                           yFract="0.99917299"
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                           xFract="0.01396801"
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                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
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                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           x3="0.18471"
                           xFract="0.02188507"
                           y3="4.25756"
                           yFract="0.50445024"
                           z3="10.08358"
                           zFract="0.45380648"/>
                     <atom elementType="Ni"
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                           x3="2.16607"
                           xFract="0.25664336"
                           y3="4.23751"
                           yFract="0.50207464"
                           z3="8.69232"
                           zFract="0.39119352"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05323"
                           xFract="0.00630687"
                           y3="4.19769"
                           yFract="0.49735664"
                           z3="6.18674"
                           zFract="0.27843114"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19552"
                           xFract="0.49709953"
                           y3="6.30649"
                           yFract="0.74721445"
                           z3="8.42986"
                           zFract="0.37938164"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00466"
                           xFract="0.00055213"
                           y3="0.01887"
                           yFract="0.00223578"
                           z3="6.34996"
                           zFract="0.28577678"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33872"
                           xFract="0.75103318"
                           y3="4.20607"
                           yFract="0.49834953"
                           z3="4.22177"
                           zFract="0.18999865"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32853"
                           xFract="0.74982583"
                           y3="8.43099"
                           yFract="0.99893246"
                           z3="4.19186"
                           zFract="0.18865257"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19031"
                           xFract="0.49648223"
                           y3="4.1897"
                           yFract="0.49640995"
                           z3="6.32213"
                           zFract="0.2845243"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43343"
                           xFract="0.99922156"
                           y3="6.34141"
                           yFract="0.7513519"
                           z3="4.23063"
                           zFract="0.19039739"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22566"
                           xFract="0.50067062"
                           y3="6.3056"
                           yFract="0.747109"
                           z3="4.22734"
                           zFract="0.19024932"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.3995"
                           xFract="0.99520142"
                           y3="2.0859"
                           yFract="0.24714455"
                           z3="4.24093"
                           zFract="0.19086094"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22521"
                           xFract="0.5006173"
                           y3="2.09066"
                           yFract="0.24770853"
                           z3="8.6660"
                           zFract="0.390009"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10239"
                           xFract="0.24909834"
                           y3="0.00335"
                           yFract="0.00039692"
                           z3="4.2366"
                           zFract="0.19066607"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13041"
                           xFract="0.25241825"
                           y3="2.16148"
                           yFract="0.25609953"
                           z3="6.39248"
                           zFract="0.28769037"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29462"
                           xFract="0.74580806"
                           y3="2.10446"
                           yFract="0.2493436"
                           z3="6.39406"
                           zFract="0.28776148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12292"
                           xFract="0.25153081"
                           y3="4.18545"
                           yFract="0.4959064"
                           z3="4.12041"
                           zFract="0.18543699"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10779"
                           xFract="0.24973815"
                           y3="6.28085"
                           yFract="0.74417654"
                           z3="6.39865"
                           zFract="0.28796805"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22555"
                           xFract="0.73762441"
                           y3="0.15991"
                           yFract="0.01894668"
                           z3="8.65527"
                           zFract="0.3895261"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24096"
                           xFract="0.50248341"
                           y3="0.04492"
                           yFract="0.00532227"
                           z3="6.35696"
                           zFract="0.28609181"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14133"
                           xFract="0.25371209"
                           y3="0.08237"
                           yFract="0.00975948"
                           z3="8.46457"
                           zFract="0.38094374"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.4065"
                           xFract="0.99603081"
                           y3="2.07383"
                           yFract="0.24571445"
                           z3="8.50421"
                           zFract="0.38272772"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.17437"
                           xFract="0.73156043"
                           y3="4.19286"
                           yFract="0.49678436"
                           z3="8.49346"
                           zFract="0.38224392"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.38249"
                           xFract="0.99318602"
                           y3="6.39639"
                           yFract="0.75786611"
                           z3="8.48462"
                           zFract="0.38184608"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21573"
                           xFract="0.49949408"
                           y3="2.11289"
                           yFract="0.25034242"
                           z3="4.2033"
                           zFract="0.18916742"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32509"
                           xFract="0.74941825"
                           y3="6.33179"
                           yFract="0.75021209"
                           z3="6.39759"
                           zFract="0.28792034"/>
                     <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="8.29362"
                           xFract="0.9826564"
                           y3="2.16214"
                           yFract="0.25617773"
                           z3="6.38813"
                           zFract="0.2874946"/>
                     <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="2.08072"
                           xFract="0.24653081"
                           y3="0.15986"
                           yFract="0.01894076"
                           z3="6.33826"
                           zFract="0.28525023"/>
                     <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="8.27674"
                           xFract="0.9806564"
                           y3="8.43306"
                           yFract="0.99917773"
                           z3="4.28176"
                           zFract="0.19269847"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.11785"
                           xFract="0.01396327"
                           y3="-0.02663"
                           yFract="-0.00315521"
                           z3="8.51136"
                           zFract="0.3830495"/>
                     <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="2.05075"
                           xFract="0.24297986"
                           y3="2.05218"
                           yFract="0.24314929"
                           z3="4.14739"
                           zFract="0.18665122"/>
                     <atom elementType="O"
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                           x3="2.04789"
                           xFract="0.242641"
                           y3="2.32066"
                           yFract="0.27495972"
                           z3="8.61324"
                           zFract="0.38763456"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a53"
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                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" 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="0.18407"
                           xFract="0.02180924"
                           y3="4.26008"
                           yFract="0.50474882"
                           z3="10.08956"
                           zFract="0.45407561"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.15934"
                           xFract="0.25584597"
                           y3="4.24071"
                           yFract="0.50245379"
                           z3="8.69432"
                           zFract="0.39128353"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05387"
                           xFract="0.0063827"
                           y3="4.1984"
                           yFract="0.49744076"
                           z3="6.18827"
                           zFract="0.2785"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19474"
                           xFract="0.49700711"
                           y3="6.30743"
                           yFract="0.74732583"
                           z3="8.42846"
                           zFract="0.37931863"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00653"
                           xFract="0.0007737"
                           y3="0.01676"
                           yFract="0.00198578"
                           z3="6.35432"
                           zFract="0.285973"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33762"
                           xFract="0.75090284"
                           y3="4.20687"
                           yFract="0.49844431"
                           z3="4.21816"
                           zFract="0.18983618"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32965"
                           xFract="0.74995853"
                           y3="8.42962"
                           yFract="0.99877014"
                           z3="4.19108"
                           zFract="0.18861746"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18821"
                           xFract="0.49623341"
                           y3="4.18998"
                           yFract="0.49644313"
                           z3="6.32283"
                           zFract="0.28455581"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43337"
                           xFract="0.99921445"
                           y3="6.34089"
                           yFract="0.75129028"
                           z3="4.23195"
                           zFract="0.1904568"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22572"
                           xFract="0.50067773"
                           y3="6.30564"
                           yFract="0.74711374"
                           z3="4.22627"
                           zFract="0.19020117"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39982"
                           xFract="0.99523934"
                           y3="2.0862"
                           yFract="0.24718009"
                           z3="4.24207"
                           zFract="0.19091224"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22464"
                           xFract="0.50054976"
                           y3="2.08969"
                           yFract="0.2475936"
                           z3="8.66568"
                           zFract="0.3899946"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10285"
                           xFract="0.24915284"
                           y3="0.00302"
                           yFract="0.00035782"
                           z3="4.23456"
                           zFract="0.19057426"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13042"
                           xFract="0.25241943"
                           y3="2.15982"
                           yFract="0.25590284"
                           z3="6.39194"
                           zFract="0.28766607"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29345"
                           xFract="0.74566943"
                           y3="2.10218"
                           yFract="0.24907346"
                           z3="6.39201"
                           zFract="0.28766922"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12165"
                           xFract="0.25138033"
                           y3="4.18552"
                           yFract="0.49591469"
                           z3="4.11885"
                           zFract="0.18536679"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10827"
                           xFract="0.24979502"
                           y3="6.27997"
                           yFract="0.74407227"
                           z3="6.39851"
                           zFract="0.28796175"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22692"
                           xFract="0.73778673"
                           y3="0.16129"
                           yFract="0.01911019"
                           z3="8.65594"
                           zFract="0.38955626"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23935"
                           xFract="0.50229265"
                           y3="0.04537"
                           yFract="0.00537559"
                           z3="6.35888"
                           zFract="0.28617822"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14231"
                           xFract="0.2538282"
                           y3="0.08234"
                           yFract="0.00975592"
                           z3="8.46712"
                           zFract="0.38105851"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40844"
                           xFract="0.99626066"
                           y3="2.0723"
                           yFract="0.24553318"
                           z3="8.50388"
                           zFract="0.38271287"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.17411"
                           xFract="0.73152962"
                           y3="4.19203"
                           yFract="0.49668602"
                           z3="8.49455"
                           zFract="0.38229298"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.38201"
                           xFract="0.99312915"
                           y3="6.3968"
                           yFract="0.75791469"
                           z3="8.48638"
                           zFract="0.38192529"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21533"
                           xFract="0.49944668"
                           y3="2.11218"
                           yFract="0.25025829"
                           z3="4.20146"
                           zFract="0.18908461"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32487"
                           xFract="0.74939218"
                           y3="6.3319"
                           yFract="0.75022512"
                           z3="6.39833"
                           zFract="0.28795365"/>
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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="8.29218"
                           xFract="0.98248578"
                           y3="2.16109"
                           yFract="0.25605332"
                           z3="6.38972"
                           zFract="0.28756616"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08175"
                           xFract="0.24665284"
                           y3="0.16113"
                           yFract="0.01909123"
                           z3="6.33877"
                           zFract="0.28527318"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98061019"
                           y3="8.43346"
                           yFract="0.99922512"
                           z3="4.27925"
                           zFract="0.19258551"/>
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                           xFract="0.01391469"
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                           yFract="-0.00304976"
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                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" 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">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</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="0.02183175"
                           y3="4.25935"
                           yFract="0.50466232"
                           z3="10.08785"
                           zFract="0.45399865"/>
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                           x3="2.16128"
                           xFract="0.25607583"
                           y3="4.23979"
                           yFract="0.50234479"
                           z3="8.69374"
                           zFract="0.39125743"/>
                     <atom elementType="Ni"
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                           x3="0.05368"
                           xFract="0.00636019"
                           y3="4.1982"
                           yFract="0.49741706"
                           z3="6.18783"
                           zFract="0.2784802"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19496"
                           xFract="0.49703318"
                           y3="6.30716"
                           yFract="0.74729384"
                           z3="8.42886"
                           zFract="0.37933663"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00599"
                           xFract="0.00070972"
                           y3="0.01737"
                           yFract="0.00205806"
                           z3="6.35307"
                           zFract="0.28591674"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33794"
                           xFract="0.75094076"
                           y3="4.20664"
                           yFract="0.49841706"
                           z3="4.2192"
                           zFract="0.18988299"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32933"
                           xFract="0.74992062"
                           y3="8.43001"
                           yFract="0.99881635"
                           z3="4.1913"
                           zFract="0.18862736"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18881"
                           xFract="0.4963045"
                           y3="4.1899"
                           yFract="0.49643365"
                           z3="6.32263"
                           zFract="0.2845468"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43339"
                           xFract="0.99921682"
                           y3="6.34103"
                           yFract="0.75130687"
                           z3="4.23157"
                           zFract="0.19043969"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2257"
                           xFract="0.50067536"
                           y3="6.30563"
                           yFract="0.74711256"
                           z3="4.22657"
                           zFract="0.19021467"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39973"
                           xFract="0.99522867"
                           y3="2.08611"
                           yFract="0.24716943"
                           z3="4.24174"
                           zFract="0.19089739"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2248"
                           xFract="0.50056872"
                           y3="2.08997"
                           yFract="0.24762678"
                           z3="8.66578"
                           zFract="0.3899991"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10272"
                           xFract="0.24913744"
                           y3="0.00312"
                           yFract="0.00036967"
                           z3="4.23515"
                           zFract="0.19060081"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13042"
                           xFract="0.25241943"
                           y3="2.1603"
                           yFract="0.25595972"
                           z3="6.39209"
                           zFract="0.28767282"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29379"
                           xFract="0.74570972"
                           y3="2.10284"
                           yFract="0.24915166"
                           z3="6.39259"
                           zFract="0.28769532"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12202"
                           xFract="0.25142417"
                           y3="4.1855"
                           yFract="0.49591232"
                           z3="4.1193"
                           zFract="0.18538704"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10813"
                           xFract="0.24977844"
                           y3="6.28022"
                           yFract="0.7441019"
                           z3="6.39855"
                           zFract="0.28796355"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22653"
                           xFract="0.73774052"
                           y3="0.16089"
                           yFract="0.0190628"
                           z3="8.65575"
                           zFract="0.3895477"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23981"
                           xFract="0.50234716"
                           y3="0.04524"
                           yFract="0.00536019"
                           z3="6.35833"
                           zFract="0.28615347"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14203"
                           xFract="0.25379502"
                           y3="0.08235"
                           yFract="0.00975711"
                           z3="8.46639"
                           zFract="0.38102565"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40788"
                           xFract="0.99619431"
                           y3="2.07274"
                           yFract="0.24558531"
                           z3="8.50397"
                           zFract="0.38271692"/>
                     <atom elementType="Zn"
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                           x3="6.17418"
                           xFract="0.73153791"
                           y3="4.19227"
                           yFract="0.49671445"
                           z3="8.49424"
                           zFract="0.38227903"/>
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                           x3="8.38215"
                           xFract="0.99314573"
                           y3="6.39668"
                           yFract="0.75790047"
                           z3="8.48588"
                           zFract="0.38190279"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21545"
                           xFract="0.4994609"
                           y3="2.11239"
                           yFract="0.25028318"
                           z3="4.20199"
                           zFract="0.18910846"/>
                     <atom elementType="Zn"
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                           x3="6.32494"
                           xFract="0.74940047"
                           y3="6.33187"
                           yFract="0.75022156"
                           z3="6.39812"
                           zFract="0.28794419"/>
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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="8.29259"
                           xFract="0.98253436"
                           y3="2.16139"
                           yFract="0.25608886"
                           z3="6.38927"
                           zFract="0.2875459"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08145"
                           xFract="0.2466173"
                           y3="0.16076"
                           yFract="0.01904739"
                           z3="6.33862"
                           zFract="0.28526643"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           x3="8.27646"
                           xFract="0.98062322"
                           y3="8.43334"
                           yFract="0.9992109"
                           z3="4.27997"
                           zFract="0.19261791"/>
                     <atom elementType="O"
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                           x3="0.11756"
                           xFract="0.01392891"
                           y3="-0.02599"
                           yFract="-0.00307938"
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                           zFract="0.38297165"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24282938"
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                           yFract="0.2431718"
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                           zFract="0.18661836"/>
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                           xFract="0.24243128"
                           y3="2.32005"
                           yFract="0.27488744"
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                           zFract="0.38768047"/>
                     <atom elementType="O"
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                           xFract="0.5000"
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                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" 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="0.18426"
                           xFract="0.02183175"
                           y3="4.26181"
                           yFract="0.50495379"
                           z3="10.08559"
                           zFract="0.45389694"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.15883"
                           xFract="0.25578555"
                           y3="4.24151"
                           yFract="0.50254858"
                           z3="8.69465"
                           zFract="0.39129838"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05393"
                           xFract="0.00638981"
                           y3="4.19859"
                           yFract="0.49746327"
                           z3="6.18894"
                           zFract="0.27853015"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.1946"
                           xFract="0.49699052"
                           y3="6.30764"
                           yFract="0.74735071"
                           z3="8.42791"
                           zFract="0.37929388"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00717"
                           xFract="0.00084953"
                           y3="0.01593"
                           yFract="0.00188744"
                           z3="6.35565"
                           zFract="0.28603285"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33726"
                           xFract="0.75086019"
                           y3="4.20711"
                           yFract="0.49847275"
                           z3="4.21694"
                           zFract="0.18978128"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32996"
                           xFract="0.74999526"
                           y3="8.42922"
                           yFract="0.99872275"
                           z3="4.19081"
                           zFract="0.18860531"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18767"
                           xFract="0.49616943"
                           y3="4.19004"
                           yFract="0.49645024"
                           z3="6.32311"
                           zFract="0.28456841"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43335"
                           xFract="0.99921209"
                           y3="6.34073"
                           yFract="0.75127133"
                           z3="4.23241"
                           zFract="0.1904775"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22577"
                           xFract="0.50068365"
                           y3="6.30565"
                           yFract="0.74711493"
                           z3="4.22577"
                           zFract="0.19017867"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39988"
                           xFract="0.99524645"
                           y3="2.08626"
                           yFract="0.2471872"
                           z3="4.24255"
                           zFract="0.19093384"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22433"
                           xFract="0.50051303"
                           y3="2.08941"
                           yFract="0.24756043"
                           z3="8.66545"
                           zFract="0.38998425"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10298"
                           xFract="0.24916825"
                           y3="0.00295"
                           yFract="0.00034953"
                           z3="4.23378"
                           zFract="0.19053915"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13042"
                           xFract="0.25241943"
                           y3="2.15949"
                           yFract="0.25586374"
                           z3="6.39166"
                           zFract="0.28765347"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29315"
                           xFract="0.74563389"
                           y3="2.10145"
                           yFract="0.24898697"
                           z3="6.39114"
                           zFract="0.28763006"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12117"
                           xFract="0.25132346"
                           y3="4.18556"
                           yFract="0.49591943"
                           z3="4.11825"
                           zFract="0.18533978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10852"
                           xFract="0.24982464"
                           y3="6.27965"
                           yFract="0.74403436"
                           z3="6.3983"
                           zFract="0.2879523"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.2274"
                           xFract="0.7378436"
                           y3="0.16203"
                           yFract="0.01919787"
                           z3="8.6562"
                           zFract="0.38956796"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23874"
                           xFract="0.50222038"
                           y3="0.04548"
                           yFract="0.00538863"
                           z3="6.35949"
                           zFract="0.28620567"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14245"
                           xFract="0.25384479"
                           y3="0.08234"
                           yFract="0.00975592"
                           z3="8.46818"
                           zFract="0.38110621"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.40905"
                           xFract="0.99633294"
                           y3="2.07174"
                           yFract="0.24546682"
                           z3="8.50372"
                           zFract="0.38270567"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.17403"
                           xFract="0.73152014"
                           y3="4.19175"
                           yFract="0.49665284"
                           z3="8.49495"
                           zFract="0.38231098"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.3816"
                           xFract="0.99308057"
                           y3="6.39716"
                           yFract="0.75795735"
                           z3="8.48704"
                           zFract="0.381955"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21516"
                           xFract="0.49942654"
                           y3="2.11191"
                           yFract="0.2502263"
                           z3="4.20079"
                           zFract="0.18905446"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32478"
                           xFract="0.74938152"
                           y3="6.3319"
                           yFract="0.75022512"
                           z3="6.3986"
                           zFract="0.2879658"/>
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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="8.29157"
                           xFract="0.98241351"
                           y3="2.16067"
                           yFract="0.25600355"
                           z3="6.39026"
                           zFract="0.28759046"/>
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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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                           xFract="0.24669787"
                           y3="0.16144"
                           yFract="0.01912796"
                           z3="6.33892"
                           zFract="0.28527993"/>
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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="8.27634"
                           xFract="0.980609"
                           y3="8.43351"
                           yFract="0.99923104"
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                           zFract="0.19255761"/>
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                           xFract="0.01390284"
                           y3="-0.0257"
                           yFract="-0.00304502"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" 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.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           xFract="0.02183175"
                           y3="4.26549"
                           yFract="0.50538981"
                           z3="10.0822"
                           zFract="0.45374437"/>
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                           x3="2.15517"
                           xFract="0.2553519"
                           y3="4.24409"
                           yFract="0.50285427"
                           z3="8.69602"
                           zFract="0.39136004"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05431"
                           xFract="0.00643483"
                           y3="4.19919"
                           yFract="0.49753436"
                           z3="6.19061"
                           zFract="0.27860531"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19405"
                           xFract="0.49692536"
                           y3="6.30835"
                           yFract="0.74743483"
                           z3="8.42648"
                           zFract="0.37922952"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00894"
                           xFract="0.00105924"
                           y3="0.01377"
                           yFract="0.00163152"
                           z3="6.35952"
                           zFract="0.28620702"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33624"
                           xFract="0.75073934"
                           y3="4.20783"
                           yFract="0.49855806"
                           z3="4.21355"
                           zFract="0.18962871"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3309"
                           xFract="0.75010664"
                           y3="8.42803"
                           yFract="0.99858175"
                           z3="4.19008"
                           zFract="0.18857246"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18594"
                           xFract="0.49596445"
                           y3="4.19024"
                           yFract="0.49647393"
                           z3="6.32382"
                           zFract="0.28460036"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43331"
                           xFract="0.99920735"
                           y3="6.34026"
                           yFract="0.75121564"
                           z3="4.23368"
                           zFract="0.19053465"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22588"
                           xFract="0.50069668"
                           y3="6.30567"
                           yFract="0.7471173"
                           z3="4.22457"
                           zFract="0.19012466"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.4001"
                           xFract="0.99527251"
                           y3="2.08648"
                           yFract="0.24721327"
                           z3="4.24376"
                           zFract="0.1909883"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22361"
                           xFract="0.50042773"
                           y3="2.08856"
                           yFract="0.24745972"
                           z3="8.66496"
                           zFract="0.3899622"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10337"
                           xFract="0.24921445"
                           y3="0.00271"
                           yFract="0.00032109"
                           z3="4.23173"
                           zFract="0.19044689"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13042"
                           xFract="0.25241943"
                           y3="2.15829"
                           yFract="0.25572156"
                           z3="6.3910"
                           zFract="0.28762376"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29218"
                           xFract="0.74551896"
                           y3="2.09937"
                           yFract="0.24874052"
                           z3="6.38896"
                           zFract="0.28753195"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11991"
                           xFract="0.25117417"
                           y3="4.18564"
                           yFract="0.49592891"
                           z3="4.11667"
                           zFract="0.18526868"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10911"
                           xFract="0.24989455"
                           y3="6.27879"
                           yFract="0.74393246"
                           z3="6.39792"
                           zFract="0.28793519"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22871"
                           xFract="0.73799882"
                           y3="0.16373"
                           yFract="0.01939929"
                           z3="8.65688"
                           zFract="0.38959856"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23713"
                           xFract="0.50202962"
                           y3="0.04585"
                           yFract="0.00543246"
                           z3="6.36123"
                           zFract="0.28628398"/>
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                           id="a35"
                           x3="2.14308"
                           xFract="0.25391943"
                           y3="0.08233"
                           yFract="0.00975474"
                           z3="8.47088"
                           zFract="0.38122772"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a37"
                           x3="8.4108"
                           xFract="0.99654028"
                           y3="2.07024"
                           yFract="0.2452891"
                           z3="8.50334"
                           zFract="0.38268857"/>
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                           xFract="0.73149408"
                           y3="4.19096"
                           yFract="0.49655924"
                           z3="8.49601"
                           zFract="0.38235869"/>
                     <atom elementType="Zn"
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                           xFract="0.99298341"
                           y3="6.39788"
                           yFract="0.75804265"
                           z3="8.48879"
                           zFract="0.38203375"/>
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                           xFract="0.49937559"
                           y3="2.1112"
                           yFract="0.25014218"
                           z3="4.1990"
                           zFract="0.1889739"/>
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                           x3="6.32453"
                           xFract="0.7493519"
                           y3="6.33194"
                           yFract="0.75022986"
                           z3="6.39931"
                           zFract="0.28799775"/>
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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="8.29005"
                           xFract="0.98223341"
                           y3="2.1596"
                           yFract="0.25587678"
                           z3="6.39175"
                           zFract="0.28765752"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08315"
                           xFract="0.24681872"
                           y3="0.16246"
                           yFract="0.01924882"
                           z3="6.33937"
                           zFract="0.28530018"/>
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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="8.27617"
                           xFract="0.98058886"
                           y3="8.43376"
                           yFract="0.99926066"
                           z3="4.27663"
                           zFract="0.1924676"/>
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                           x3="0.1170"
                           xFract="0.01386256"
                           y3="-0.02525"
                           yFract="-0.00299171"
                           z3="8.50581"
                           zFract="0.38279973"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24250355"
                           y3="2.05253"
                           yFract="0.24319076"
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                           zFract="0.1865396"/>
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                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.18415"
                           xFract="0.02181872"
                           y3="4.26448"
                           yFract="0.50527014"
                           z3="10.08401"
                           zFract="0.45382583"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.15789"
                           xFract="0.25567417"
                           y3="4.24286"
                           yFract="0.50270853"
                           z3="8.69535"
                           zFract="0.39132988"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0540"
                           xFract="0.0063981"
                           y3="4.19891"
                           yFract="0.49750118"
                           z3="6.19014"
                           zFract="0.27858416"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19447"
                           xFract="0.49697512"
                           y3="6.30801"
                           yFract="0.74739455"
                           z3="8.42694"
                           zFract="0.37925023"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00831"
                           xFract="0.0009846"
                           y3="0.01444"
                           yFract="0.0017109"
                           z3="6.35797"
                           zFract="0.28613726"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33665"
                           xFract="0.75078791"
                           y3="4.2075"
                           yFract="0.49851896"
                           z3="4.21493"
                           zFract="0.18969082"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33048"
                           xFract="0.75005687"
                           y3="8.42848"
                           yFract="0.99863507"
                           z3="4.19039"
                           zFract="0.18858641"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18678"
                           xFract="0.49606398"
                           y3="4.19008"
                           yFract="0.49645498"
                           z3="6.32364"
                           zFract="0.28459226"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43333"
                           xFract="0.99920972"
                           y3="6.34046"
                           yFract="0.75123934"
                           z3="4.23327"
                           zFract="0.1905162"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22588"
                           xFract="0.50069668"
                           y3="6.30571"
                           yFract="0.74712204"
                           z3="4.22498"
                           zFract="0.19014311"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39997"
                           xFract="0.99525711"
                           y3="2.08635"
                           yFract="0.24719787"
                           z3="4.24344"
                           zFract="0.1909739"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2238"
                           xFract="0.50045024"
                           y3="2.08886"
                           yFract="0.24749526"
                           z3="8.66506"
                           zFract="0.3899667"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10319"
                           xFract="0.24919313"
                           y3="0.00285"
                           yFract="0.00033768"
                           z3="4.2324"
                           zFract="0.19047705"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13042"
                           xFract="0.25241943"
                           y3="2.15896"
                           yFract="0.25580095"
                           z3="6.39117"
                           zFract="0.28763141"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29262"
                           xFract="0.74557109"
                           y3="2.10017"
                           yFract="0.24883531"
                           z3="6.38958"
                           zFract="0.28755986"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12027"
                           xFract="0.25121682"
                           y3="4.18562"
                           yFract="0.49592654"
                           z3="4.11724"
                           zFract="0.18529433"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10899"
                           xFract="0.24988033"
                           y3="6.27908"
                           yFract="0.74396682"
                           z3="6.39792"
                           zFract="0.28793519"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22825"
                           xFract="0.73794431"
                           y3="0.16342"
                           yFract="0.01936256"
                           z3="8.65668"
                           zFract="0.38958956"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23764"
                           xFract="0.50209005"
                           y3="0.04568"
                           yFract="0.00541232"
                           z3="6.36058"
                           zFract="0.28625473"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14267"
                           xFract="0.25387085"
                           y3="0.08237"
                           yFract="0.00975948"
                           z3="8.47014"
                           zFract="0.38119442"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41013"
                           xFract="0.9964609"
                           y3="2.07081"
                           yFract="0.24535664"
                           z3="8.5035"
                           zFract="0.38269577"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.17393"
                           xFract="0.73150829"
                           y3="4.1912"
                           yFract="0.49658768"
                           z3="8.49568"
                           zFract="0.38234383"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.38082"
                           xFract="0.99298815"
                           y3="6.39772"
                           yFract="0.7580237"
                           z3="8.4883"
                           zFract="0.3820117"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21484"
                           xFract="0.49938863"
                           y3="2.11142"
                           yFract="0.25016825"
                           z3="4.19969"
                           zFract="0.18900495"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32459"
                           xFract="0.749359"
                           y3="6.33187"
                           yFract="0.75022156"
                           z3="6.39908"
                           zFract="0.2879874"/>
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                           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="8.29041"
                           xFract="0.98227607"
                           y3="2.15989"
                           yFract="0.25591114"
                           z3="6.39118"
                           zFract="0.28763186"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
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                           xFract="0.24678555"
                           y3="0.16198"
                           yFract="0.01919194"
                           z3="6.33919"
                           zFract="0.28529208"/>
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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="8.27634"
                           xFract="0.980609"
                           y3="8.43359"
                           yFract="0.99924052"
                           z3="4.27758"
                           zFract="0.19251035"/>
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                           id="a48"
                           x3="0.11719"
                           xFract="0.01388507"
                           y3="-0.02566"
                           yFract="-0.00304028"
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                           z3="0.0000"
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                     <bond atomRefs2="a35 a48" 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.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.02178081"
                           y3="4.26687"
                           yFract="0.50555332"
                           z3="10.08447"
                           zFract="0.45384653"/>
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                           x3="2.16068"
                           xFract="0.25600474"
                           y3="4.24298"
                           yFract="0.50272275"
                           z3="8.69534"
                           zFract="0.39132943"/>
                     <atom elementType="Ni"
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                           x3="0.05363"
                           xFract="0.00635427"
                           y3="4.19893"
                           yFract="0.49750355"
                           z3="6.19117"
                           zFract="0.27863051"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19494"
                           xFract="0.49703081"
                           y3="6.30806"
                           yFract="0.74740047"
                           z3="8.42624"
                           zFract="0.37921872"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.00902"
                           xFract="0.00106872"
                           y3="0.01325"
                           yFract="0.00156991"
                           z3="6.35901"
                           zFract="0.28618407"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33639"
                           xFract="0.75075711"
                           y3="4.20757"
                           yFract="0.49852725"
                           z3="4.21409"
                           zFract="0.18965302"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33061"
                           xFract="0.75007227"
                           y3="8.4281"
                           yFract="0.99859005"
                           z3="4.19023"
                           zFract="0.18857921"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18675"
                           xFract="0.49606043"
                           y3="4.18989"
                           yFract="0.49643246"
                           z3="6.32414"
                           zFract="0.28461476"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43334"
                           xFract="0.9992109"
                           y3="6.34036"
                           yFract="0.75122749"
                           z3="4.23387"
                           zFract="0.1905432"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22604"
                           xFract="0.50071564"
                           y3="6.30584"
                           yFract="0.74713744"
                           z3="4.22446"
                           zFract="0.19011971"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39989"
                           xFract="0.99524763"
                           y3="2.08629"
                           yFract="0.24719076"
                           z3="4.24428"
                           zFract="0.1910117"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22329"
                           xFract="0.50038981"
                           y3="2.08853"
                           yFract="0.24745616"
                           z3="8.66462"
                           zFract="0.38994689"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10322"
                           xFract="0.24919668"
                           y3="0.00291"
                           yFract="0.00034479"
                           z3="4.2314"
                           zFract="0.19043204"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1304"
                           xFract="0.25241706"
                           y3="2.15922"
                           yFract="0.25583175"
                           z3="6.3907"
                           zFract="0.28761026"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29253"
                           xFract="0.74556043"
                           y3="2.09951"
                           yFract="0.24875711"
                           z3="6.38825"
                           zFract="0.2875"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11951"
                           xFract="0.25112678"
                           y3="4.18569"
                           yFract="0.49593483"
                           z3="4.11665"
                           zFract="0.18526778"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10949"
                           xFract="0.24993957"
                           y3="6.27868"
                           yFract="0.74391943"
                           z3="6.39735"
                           zFract="0.28790954"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22879"
                           xFract="0.73800829"
                           y3="0.16497"
                           yFract="0.01954621"
                           z3="8.65706"
                           zFract="0.38960666"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23682"
                           xFract="0.50199289"
                           y3="0.04569"
                           yFract="0.00541351"
                           z3="6.3612"
                           zFract="0.28628263"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14235"
                           xFract="0.25383294"
                           y3="0.08246"
                           yFract="0.00977014"
                           z3="8.47188"
                           zFract="0.38127273"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41067"
                           xFract="0.99652488"
                           y3="2.07031"
                           yFract="0.24529739"
                           z3="8.50345"
                           zFract="0.38269352"/>
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                           x3="6.17397"
                           xFract="0.73151303"
                           y3="4.19075"
                           yFract="0.49653436"
                           z3="8.49625"
                           zFract="0.38236949"/>
                     <atom elementType="Zn"
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                           x3="8.37973"
                           xFract="0.992859"
                           y3="6.3983"
                           yFract="0.75809242"
                           z3="8.48941"
                           zFract="0.38206166"/>
                     <atom elementType="Zn"
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                           x3="4.21456"
                           xFract="0.49935545"
                           y3="2.11104"
                           yFract="0.25012322"
                           z3="4.19914"
                           zFract="0.1889802"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32438"
                           xFract="0.74933412"
                           y3="6.33174"
                           yFract="0.75020616"
                           z3="6.39944"
                           zFract="0.2880036"/>
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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="8.28924"
                           xFract="0.98213744"
                           y3="2.15918"
                           yFract="0.25582701"
                           z3="6.39166"
                           zFract="0.28765347"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24686137"
                           y3="0.16205"
                           yFract="0.01920024"
                           z3="6.33932"
                           zFract="0.28529793"/>
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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="8.27659"
                           xFract="0.98063863"
                           y3="8.43346"
                           yFract="0.99922512"
                           z3="4.2775"
                           zFract="0.19250675"/>
                     <atom elementType="O"
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                           x3="0.11727"
                           xFract="0.01389455"
                           y3="-0.02623"
                           yFract="-0.00310782"
                           z3="8.50565"
                           zFract="0.38279253"/>
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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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                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" 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.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.18194"
                           xFract="0.02155687"
                           y3="4.28122"
                           yFract="0.50725355"
                           z3="10.08725"
                           zFract="0.45397165"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.17742"
                           xFract="0.25798815"
                           y3="4.24367"
                           yFract="0.5028045"
                           z3="8.69532"
                           zFract="0.39132853"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05142"
                           xFract="0.00609242"
                           y3="4.19906"
                           yFract="0.49751896"
                           z3="6.19738"
                           zFract="0.27890999"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.1977"
                           xFract="0.49735782"
                           y3="6.30834"
                           yFract="0.74743365"
                           z3="8.42202"
                           zFract="0.3790288"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01327"
                           xFract="0.00157227"
                           y3="0.00616"
                           yFract="0.00072986"
                           z3="6.36522"
                           zFract="0.28646355"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33479"
                           xFract="0.75056754"
                           y3="4.2080"
                           yFract="0.4985782"
                           z3="4.20905"
                           zFract="0.18942619"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33136"
                           xFract="0.75016114"
                           y3="8.42577"
                           yFract="0.99831398"
                           z3="4.18928"
                           zFract="0.18853645"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18658"
                           xFract="0.49604028"
                           y3="4.18879"
                           yFract="0.49630213"
                           z3="6.32713"
                           zFract="0.28474932"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43338"
                           xFract="0.99921564"
                           y3="6.33977"
                           yFract="0.75115758"
                           z3="4.23753"
                           zFract="0.19070792"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2270"
                           xFract="0.50082938"
                           y3="6.30666"
                           yFract="0.7472346"
                           z3="4.22131"
                           zFract="0.18997795"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39945"
                           xFract="0.9951955"
                           y3="2.08592"
                           yFract="0.24714692"
                           z3="4.24928"
                           zFract="0.19123672"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22027"
                           xFract="0.50003199"
                           y3="2.08653"
                           yFract="0.24721919"
                           z3="8.6620"
                           zFract="0.38982898"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10344"
                           xFract="0.24922275"
                           y3="0.00327"
                           yFract="0.00038744"
                           z3="4.22541"
                           zFract="0.19016247"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13032"
                           xFract="0.25240758"
                           y3="2.16075"
                           yFract="0.25601303"
                           z3="6.38788"
                           zFract="0.28748335"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29194"
                           xFract="0.74549052"
                           y3="2.09556"
                           yFract="0.2482891"
                           z3="6.38026"
                           zFract="0.28714041"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11491"
                           xFract="0.25058175"
                           y3="4.18609"
                           yFract="0.49598223"
                           z3="4.11306"
                           zFract="0.18510621"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11251"
                           xFract="0.25029739"
                           y3="6.27628"
                           yFract="0.74363507"
                           z3="6.39398"
                           zFract="0.28775788"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.23203"
                           xFract="0.73839218"
                           y3="0.17429"
                           yFract="0.02065047"
                           z3="8.65939"
                           zFract="0.38971152"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23188"
                           xFract="0.50140758"
                           y3="0.04581"
                           yFract="0.00542773"
                           z3="6.36487"
                           zFract="0.28644779"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14047"
                           xFract="0.25361019"
                           y3="0.08304"
                           yFract="0.00983886"
                           z3="8.48232"
                           zFract="0.38174257"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41393"
                           xFract="0.99691114"
                           y3="2.06733"
                           yFract="0.24494431"
                           z3="8.50309"
                           zFract="0.38267732"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.17418"
                           xFract="0.73153791"
                           y3="4.18806"
                           yFract="0.49621564"
                           z3="8.49967"
                           zFract="0.3825234"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.37322"
                           xFract="0.99208768"
                           y3="6.40179"
                           yFract="0.75850592"
                           z3="8.49608"
                           zFract="0.38236184"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21285"
                           xFract="0.49915284"
                           y3="2.10874"
                           yFract="0.24985071"
                           z3="4.19584"
                           zFract="0.18883168"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32317"
                           xFract="0.74919076"
                           y3="6.33091"
                           yFract="0.75010782"
                           z3="6.40157"
                           zFract="0.28809946"/>
                     <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="8.28222"
                           xFract="0.98130569"
                           y3="2.15491"
                           yFract="0.25532109"
                           z3="6.39455"
                           zFract="0.28778353"/>
                     <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="2.08736"
                           xFract="0.24731754"
                           y3="0.16248"
                           yFract="0.01925118"
                           z3="6.34009"
                           zFract="0.28533258"/>
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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="8.2781"
                           xFract="0.98081754"
                           y3="8.43265"
                           yFract="0.99912915"
                           z3="4.27699"
                           zFract="0.1924838"/>
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                           id="a48"
                           x3="0.11774"
                           xFract="0.01395024"
                           y3="-0.02965"
                           yFract="-0.00351303"
                           z3="8.49989"
                           zFract="0.3825333"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.24300118"
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                           xFract="0.7500"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.18277"
                           xFract="0.02165521"
                           y3="4.27494"
                           yFract="0.50650948"
                           z3="10.08603"
                           zFract="0.45391674"/>
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                           x3="2.17009"
                           xFract="0.25711967"
                           y3="4.24337"
                           yFract="0.50276896"
                           z3="8.69533"
                           zFract="0.39132898"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05239"
                           xFract="0.00620735"
                           y3="4.19901"
                           yFract="0.49751303"
                           z3="6.19466"
                           zFract="0.27878758"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19649"
                           xFract="0.49721445"
                           y3="6.30822"
                           yFract="0.74741943"
                           z3="8.42387"
                           zFract="0.37911206"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01141"
                           xFract="0.0013519"
                           y3="0.00926"
                           yFract="0.00109716"
                           z3="6.3625"
                           zFract="0.28634113"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33549"
                           xFract="0.75065047"
                           y3="4.20781"
                           yFract="0.49855569"
                           z3="4.21126"
                           zFract="0.18952565"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33103"
                           xFract="0.75012204"
                           y3="8.42679"
                           yFract="0.99843483"
                           z3="4.1897"
                           zFract="0.18855536"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18665"
                           xFract="0.49604858"
                           y3="4.18927"
                           yFract="0.496359"
                           z3="6.32582"
                           zFract="0.28469037"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43336"
                           xFract="0.99921327"
                           y3="6.34002"
                           yFract="0.7511872"
                           z3="4.23593"
                           zFract="0.19063591"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22658"
                           xFract="0.50077962"
                           y3="6.3063"
                           yFract="0.74719194"
                           z3="4.22269"
                           zFract="0.19004005"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39964"
                           xFract="0.99521801"
                           y3="2.08609"
                           yFract="0.24716706"
                           z3="4.24709"
                           zFract="0.19113816"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.22159"
                           xFract="0.50018839"
                           y3="2.0874"
                           yFract="0.24732227"
                           z3="8.66315"
                           zFract="0.38988074"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10334"
                           xFract="0.2492109"
                           y3="0.00311"
                           yFract="0.00036848"
                           z3="4.22803"
                           zFract="0.19028038"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.13036"
                           xFract="0.25241232"
                           y3="2.16008"
                           yFract="0.25593365"
                           z3="6.38911"
                           zFract="0.2875387"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.2922"
                           xFract="0.74552133"
                           y3="2.09729"
                           yFract="0.24849408"
                           z3="6.38376"
                           zFract="0.28729793"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11692"
                           xFract="0.25081991"
                           y3="4.18592"
                           yFract="0.49596209"
                           z3="4.11463"
                           zFract="0.18517687"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11119"
                           xFract="0.250141"
                           y3="6.27733"
                           yFract="0.74375948"
                           z3="6.39545"
                           zFract="0.28782403"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.23061"
                           xFract="0.73822393"
                           y3="0.17021"
                           yFract="0.02016706"
                           z3="8.65837"
                           zFract="0.38966562"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23404"
                           xFract="0.50166351"
                           y3="0.04576"
                           yFract="0.0054218"
                           z3="6.36326"
                           zFract="0.28637534"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14129"
                           xFract="0.25370735"
                           y3="0.08279"
                           yFract="0.00980924"
                           z3="8.47774"
                           zFract="0.38153645"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.4125"
                           xFract="0.99674171"
                           y3="2.06864"
                           yFract="0.24509953"
                           z3="8.50325"
                           zFract="0.38268452"/>
                     <atom elementType="Zn"
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                           x3="6.17409"
                           xFract="0.73152725"
                           y3="4.18924"
                           yFract="0.49635545"
                           z3="8.49817"
                           zFract="0.3824559"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.37607"
                           xFract="0.99242536"
                           y3="6.40026"
                           yFract="0.75832464"
                           z3="8.49316"
                           zFract="0.38223042"/>
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                           x3="4.2136"
                           xFract="0.49924171"
                           y3="2.10975"
                           yFract="0.24997038"
                           z3="4.19729"
                           zFract="0.18889694"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3237"
                           xFract="0.74925355"
                           y3="6.33128"
                           yFract="0.75015166"
                           z3="6.40063"
                           zFract="0.28805716"/>
                     <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="8.28529"
                           xFract="0.98166943"
                           y3="2.15678"
                           yFract="0.25554265"
                           z3="6.39328"
                           zFract="0.28772637"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24711848"
                           y3="0.16229"
                           yFract="0.01922867"
                           z3="6.33975"
                           zFract="0.28531728"/>
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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="8.27744"
                           xFract="0.98073934"
                           y3="8.4330"
                           yFract="0.99917062"
                           z3="4.27721"
                           zFract="0.1924937"/>
                     <atom elementType="O"
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                           x3="0.11753"
                           xFract="0.01392536"
                           y3="-0.02815"
                           yFract="-0.00333531"
                           z3="8.50241"
                           zFract="0.38264671"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a51" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.18124"
                           xFract="0.02147393"
                           y3="4.28535"
                           yFract="0.50774289"
                           z3="10.08839"
                           zFract="0.45402295"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.16813"
                           xFract="0.25688744"
                           y3="4.24826"
                           yFract="0.50334834"
                           z3="8.69876"
                           zFract="0.39148335"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04967"
                           xFract="0.00588507"
                           y3="4.19781"
                           yFract="0.49737085"
                           z3="6.19778"
                           zFract="0.27892799"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.19936"
                           xFract="0.4975545"
                           y3="6.30949"
                           yFract="0.74756991"
                           z3="8.42257"
                           zFract="0.37905356"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01236"
                           xFract="0.00146445"
                           y3="0.00636"
                           yFract="0.00075355"
                           z3="6.36055"
                           zFract="0.28625338"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33374"
                           xFract="0.75044313"
                           y3="4.20717"
                           yFract="0.49847986"
                           z3="4.21247"
                           zFract="0.18958011"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33144"
                           xFract="0.75017062"
                           y3="8.42671"
                           yFract="0.99842536"
                           z3="4.19053"
                           zFract="0.18859271"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18833"
                           xFract="0.49624763"
                           y3="4.18803"
                           yFract="0.49621209"
                           z3="6.32684"
                           zFract="0.28473627"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43325"
                           xFract="0.99920024"
                           y3="6.34011"
                           yFract="0.75119787"
                           z3="4.23731"
                           zFract="0.19069802"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2274"
                           xFract="0.50087678"
                           y3="6.30655"
                           yFract="0.74722156"
                           z3="4.22171"
                           zFract="0.18999595"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39863"
                           xFract="0.99509834"
                           y3="2.08495"
                           yFract="0.24703199"
                           z3="4.24954"
                           zFract="0.19124842"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21983"
                           xFract="0.49997986"
                           y3="2.08521"
                           yFract="0.2470628"
                           z3="8.66082"
                           zFract="0.38977588"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10265"
                           xFract="0.24912915"
                           y3="0.00376"
                           yFract="0.0004455"
                           z3="4.22661"
                           zFract="0.19021647"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12968"
                           xFract="0.25233175"
                           y3="2.16101"
                           yFract="0.25604384"
                           z3="6.3879"
                           zFract="0.28748425"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29176"
                           xFract="0.74546919"
                           y3="2.09645"
                           yFract="0.24839455"
                           z3="6.37995"
                           zFract="0.28712646"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11478"
                           xFract="0.25056635"
                           y3="4.1859"
                           yFract="0.49595972"
                           z3="4.1145"
                           zFract="0.18517102"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11253"
                           xFract="0.25029976"
                           y3="6.27643"
                           yFract="0.74365284"
                           z3="6.39416"
                           zFract="0.28776598"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.23021"
                           xFract="0.73817654"
                           y3="0.17822"
                           yFract="0.02111611"
                           z3="8.6596"
                           zFract="0.38972097"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23173"
                           xFract="0.50138981"
                           y3="0.04489"
                           yFract="0.00531872"
                           z3="6.36453"
                           zFract="0.28643249"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13926"
                           xFract="0.25346682"
                           y3="0.08264"
                           yFract="0.00979147"
                           z3="8.48297"
                           zFract="0.38177183"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.41351"
                           xFract="0.99686137"
                           y3="2.06992"
                           yFract="0.24525118"
                           z3="8.5045"
                           zFract="0.38274077"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.17625"
                           xFract="0.73178318"
                           y3="4.18671"
                           yFract="0.49605569"
                           z3="8.50021"
                           zFract="0.3825477"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.37163"
                           xFract="0.99189929"
                           y3="6.40045"
                           yFract="0.75834716"
                           z3="8.49808"
                           zFract="0.38245185"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21268"
                           xFract="0.4991327"
                           y3="2.10893"
                           yFract="0.24987322"
                           z3="4.19779"
                           zFract="0.18891944"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32327"
                           xFract="0.74920261"
                           y3="6.33042"
                           yFract="0.75004976"
                           z3="6.40084"
                           zFract="0.28806661"/>
                     <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="8.28211"
                           xFract="0.98129265"
                           y3="2.15426"
                           yFract="0.25524408"
                           z3="6.39242"
                           zFract="0.28768767"/>
                     <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="2.08772"
                           xFract="0.24736019"
                           y3="0.16197"
                           yFract="0.01919076"
                           z3="6.33996"
                           zFract="0.28532673"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="8.27813"
                           xFract="0.98082109"
                           y3="8.43198"
                           yFract="0.99904976"
                           z3="4.27996"
                           zFract="0.19261746"/>
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                           id="a48"
                           x3="0.11904"
                           xFract="0.01410427"
                           y3="-0.03182"
                           yFract="-0.00377014"
                           z3="8.50117"
                           zFract="0.38259091"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24217417"
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                     <bond atomRefs2="a35 a48" 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.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>
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                  <atomArray>
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                           xFract="0.02120261"
                           y3="4.30097"
                           yFract="0.5095936"
                           z3="10.09192"
                           zFract="0.45418182"/>
                     <atom elementType="Ni"
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                           x3="2.16519"
                           xFract="0.2565391"
                           y3="4.25559"
                           yFract="0.50421682"
                           z3="8.7039"
                           zFract="0.39171467"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0456"
                           xFract="0.00540284"
                           y3="4.19602"
                           yFract="0.49715877"
                           z3="6.20246"
                           zFract="0.27913861"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20366"
                           xFract="0.49806398"
                           y3="6.31141"
                           yFract="0.74779739"
                           z3="8.42063"
                           zFract="0.37896625"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01379"
                           xFract="0.00163389"
                           y3="0.00201"
                           yFract="0.00023815"
                           z3="6.35762"
                           zFract="0.28612151"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33111"
                           xFract="0.75013152"
                           y3="4.20621"
                           yFract="0.49836611"
                           z3="4.21428"
                           zFract="0.18966157"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33205"
                           xFract="0.75024289"
                           y3="8.42658"
                           yFract="0.99840995"
                           z3="4.19178"
                           zFract="0.18864896"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19085"
                           xFract="0.49654621"
                           y3="4.18616"
                           yFract="0.49599052"
                           z3="6.32837"
                           zFract="0.28480513"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43308"
                           xFract="0.99918009"
                           y3="6.34023"
                           yFract="0.75121209"
                           z3="4.23938"
                           zFract="0.19079118"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22863"
                           xFract="0.50102251"
                           y3="6.30691"
                           yFract="0.74726422"
                           z3="4.22025"
                           zFract="0.18993024"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39711"
                           xFract="0.99491825"
                           y3="2.08324"
                           yFract="0.24682938"
                           z3="4.25321"
                           zFract="0.19141359"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21719"
                           xFract="0.49966706"
                           y3="2.08191"
                           yFract="0.2466718"
                           z3="8.65733"
                           zFract="0.38961881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10162"
                           xFract="0.24900711"
                           y3="0.00474"
                           yFract="0.00056161"
                           z3="4.22448"
                           zFract="0.19012061"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12867"
                           xFract="0.25221209"
                           y3="2.16241"
                           yFract="0.25620972"
                           z3="6.38608"
                           zFract="0.28740234"/>
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                           id="a26"
                           x3="6.29109"
                           xFract="0.74538981"
                           y3="2.09518"
                           yFract="0.24824408"
                           z3="6.37424"
                           zFract="0.28686949"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.11157"
                           xFract="0.25018602"
                           y3="4.18588"
                           yFract="0.49595735"
                           z3="4.11431"
                           zFract="0.18516247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11453"
                           xFract="0.25053673"
                           y3="6.27509"
                           yFract="0.74349408"
                           z3="6.39222"
                           zFract="0.28767867"/>
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                           id="a30"
                           x3="6.22962"
                           xFract="0.73810664"
                           y3="0.19023"
                           yFract="0.0225391"
                           z3="8.66146"
                           zFract="0.38980468"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22825"
                           xFract="0.50097749"
                           y3="0.04359"
                           yFract="0.00516469"
                           z3="6.36643"
                           zFract="0.286518"/>
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                           id="a35"
                           x3="2.13622"
                           xFract="0.25310664"
                           y3="0.08243"
                           yFract="0.00976659"
                           z3="8.49081"
                           zFract="0.38212466"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="8.41502"
                           xFract="0.99704028"
                           y3="2.07183"
                           yFract="0.24547749"
                           z3="8.50638"
                           zFract="0.38282538"/>
                     <atom elementType="Zn"
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                           xFract="0.73216825"
                           y3="4.18292"
                           yFract="0.49560664"
                           z3="8.50327"
                           zFract="0.38268542"/>
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                           xFract="0.99111019"
                           y3="6.40074"
                           yFract="0.75838152"
                           z3="8.50546"
                           zFract="0.38278398"/>
                     <atom elementType="Zn"
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                           xFract="0.49896919"
                           y3="2.10772"
                           yFract="0.24972986"
                           z3="4.19854"
                           zFract="0.1889532"/>
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                           id="a41"
                           x3="6.32263"
                           xFract="0.74912678"
                           y3="6.32915"
                           yFract="0.74989929"
                           z3="6.40115"
                           zFract="0.28808056"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.98072867"
                           y3="2.15047"
                           yFract="0.25479502"
                           z3="6.39112"
                           zFract="0.28762916"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.24772393"
                           y3="0.16149"
                           yFract="0.01913389"
                           z3="6.34026"
                           zFract="0.28534023"/>
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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="0.98094194"
                           y3="8.43044"
                           yFract="0.9988673"
                           z3="4.28407"
                           zFract="0.19280243"/>
                     <atom elementType="O"
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                           x3="0.1213"
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                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" 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.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.17839"
                           xFract="0.02113626"
                           y3="4.30741"
                           yFract="0.51035664"
                           z3="10.09013"
                           zFract="0.45410126"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.16445"
                           xFract="0.25645142"
                           y3="4.25827"
                           yFract="0.50453436"
                           z3="8.70566"
                           zFract="0.39179388"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04433"
                           xFract="0.00525237"
                           y3="4.19536"
                           yFract="0.49708057"
                           z3="6.20392"
                           zFract="0.27920432"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20528"
                           xFract="0.49825592"
                           y3="6.31203"
                           yFract="0.74787085"
                           z3="8.42019"
                           zFract="0.37894644"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01428"
                           xFract="0.00169194"
                           y3="0.00058"
                           yFract="0.00006872"
                           z3="6.35676"
                           zFract="0.28608281"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33029"
                           xFract="0.75003436"
                           y3="4.20586"
                           yFract="0.49832464"
                           z3="4.21505"
                           zFract="0.18969622"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33215"
                           xFract="0.75025474"
                           y3="8.42657"
                           yFract="0.99840877"
                           z3="4.19215"
                           zFract="0.18866562"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19146"
                           xFract="0.49661848"
                           y3="4.18556"
                           yFract="0.49591943"
                           z3="6.3290"
                           zFract="0.28483348"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43299"
                           xFract="0.99916943"
                           y3="6.3401"
                           yFract="0.75119668"
                           z3="4.23998"
                           zFract="0.19081818"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22899"
                           xFract="0.50106517"
                           y3="6.30698"
                           yFract="0.74727251"
                           z3="4.21983"
                           zFract="0.18991134"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39661"
                           xFract="0.994859"
                           y3="2.08271"
                           yFract="0.24676659"
                           z3="4.25421"
                           zFract="0.1914586"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.21596"
                           xFract="0.49952133"
                           y3="2.08073"
                           yFract="0.24653199"
                           z3="8.65582"
                           zFract="0.38955086"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10129"
                           xFract="0.24896801"
                           y3="0.00501"
                           yFract="0.0005936"
                           z3="4.22404"
                           zFract="0.19010081"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12817"
                           xFract="0.25215284"
                           y3="2.16266"
                           yFract="0.25623934"
                           z3="6.38572"
                           zFract="0.28738614"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29063"
                           xFract="0.74533531"
                           y3="2.0946"
                           yFract="0.24817536"
                           z3="6.37246"
                           zFract="0.28678938"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11052"
                           xFract="0.25006161"
                           y3="4.18581"
                           yFract="0.49594905"
                           z3="4.11432"
                           zFract="0.18516292"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11519"
                           xFract="0.25061493"
                           y3="6.27456"
                           yFract="0.74343128"
                           z3="6.39177"
                           zFract="0.28765842"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22908"
                           xFract="0.73804265"
                           y3="0.19507"
                           yFract="0.02311256"
                           z3="8.66211"
                           zFract="0.38983393"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22713"
                           xFract="0.50084479"
                           y3="0.04294"
                           yFract="0.00508768"
                           z3="6.36702"
                           zFract="0.28654455"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13527"
                           xFract="0.25299408"
                           y3="0.08228"
                           yFract="0.00974882"
                           z3="8.49331"
                           zFract="0.38223717"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.4160"
                           xFract="0.9971564"
                           y3="2.07236"
                           yFract="0.24554028"
                           z3="8.50709"
                           zFract="0.38285734"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.18047"
                           xFract="0.73228318"
                           y3="4.18154"
                           yFract="0.49544313"
                           z3="8.50434"
                           zFract="0.38273357"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.36228"
                           xFract="0.99079147"
                           y3="6.40137"
                           yFract="0.75845616"
                           z3="8.50792"
                           zFract="0.38289469"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21072"
                           xFract="0.49890047"
                           y3="2.10732"
                           yFract="0.24968246"
                           z3="4.19882"
                           zFract="0.1889658"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32256"
                           xFract="0.74911848"
                           y3="6.32868"
                           yFract="0.7498436"
                           z3="6.40114"
                           zFract="0.28808011"/>
                     <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="8.27613"
                           xFract="0.98058412"
                           y3="2.14917"
                           yFract="0.254641"
                           z3="6.39037"
                           zFract="0.28759541"/>
                     <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="2.09185"
                           xFract="0.24784953"
                           y3="0.16144"
                           yFract="0.01912796"
                           z3="6.34043"
                           zFract="0.28534788"/>
                     <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="8.27937"
                           xFract="0.98096801"
                           y3="8.42991"
                           yFract="0.9988045"
                           z3="4.28541"
                           zFract="0.19286274"/>
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                           x3="0.12219"
                           xFract="0.01447749"
                           y3="-0.03942"
                           yFract="-0.00467062"
                           z3="8.49895"
                           zFract="0.382491"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24197749"
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                           yFract="0.25717062"
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                     <bond atomRefs2="a35 a45" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           x3="0.17754"
                           xFract="0.02103555"
                           y3="4.31705"
                           yFract="0.51149882"
                           z3="10.08745"
                           zFract="0.45398065"/>
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                           x3="2.16334"
                           xFract="0.25631991"
                           y3="4.2623"
                           yFract="0.50501185"
                           z3="8.7083"
                           zFract="0.39191269"/>
                     <atom elementType="Ni"
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                           x3="0.04244"
                           xFract="0.00502844"
                           y3="4.19436"
                           yFract="0.49696209"
                           z3="6.2061"
                           zFract="0.27930243"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20772"
                           xFract="0.49854502"
                           y3="6.31297"
                           yFract="0.74798223"
                           z3="8.41953"
                           zFract="0.37891674"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01502"
                           xFract="0.00177962"
                           y3="-0.00157"
                           yFract="-0.00018602"
                           z3="6.35548"
                           zFract="0.2860252"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32905"
                           xFract="0.74988744"
                           y3="4.20533"
                           yFract="0.49826185"
                           z3="4.21622"
                           zFract="0.18974887"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33229"
                           xFract="0.75027133"
                           y3="8.42656"
                           yFract="0.99840758"
                           z3="4.19271"
                           zFract="0.18869082"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19238"
                           xFract="0.49672749"
                           y3="4.18465"
                           yFract="0.49581161"
                           z3="6.32995"
                           zFract="0.28487624"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43285"
                           xFract="0.99915284"
                           y3="6.33992"
                           yFract="0.75117536"
                           z3="4.24089"
                           zFract="0.19085914"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22953"
                           xFract="0.50112915"
                           y3="6.30709"
                           yFract="0.74728555"
                           z3="4.21921"
                           zFract="0.18988344"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39586"
                           xFract="0.99477014"
                           y3="2.08193"
                           yFract="0.24667417"
                           z3="4.25571"
                           zFract="0.1915261"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.2141"
                           xFract="0.49930095"
                           y3="2.07895"
                           yFract="0.24632109"
                           z3="8.65356"
                           zFract="0.38944914"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10079"
                           xFract="0.24890877"
                           y3="0.00541"
                           yFract="0.000641"
                           z3="4.22339"
                           zFract="0.19007156"/>
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                           id="a25"
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                           xFract="0.25206398"
                           y3="2.16304"
                           yFract="0.25628436"
                           z3="6.38519"
                           zFract="0.28736229"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28993"
                           xFract="0.74525237"
                           y3="2.09373"
                           yFract="0.24807227"
                           z3="6.3698"
                           zFract="0.28666967"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.10894"
                           xFract="0.24987441"
                           y3="4.18572"
                           yFract="0.49593839"
                           z3="4.11432"
                           zFract="0.18516292"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11616"
                           xFract="0.25072986"
                           y3="6.27378"
                           yFract="0.74333886"
                           z3="6.39109"
                           zFract="0.28762781"/>
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                           id="a30"
                           x3="6.22825"
                           xFract="0.73794431"
                           y3="0.20233"
                           yFract="0.02397275"
                           z3="8.66308"
                           zFract="0.38987759"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="4.22545"
                           xFract="0.50064573"
                           y3="0.04195"
                           yFract="0.00497038"
                           z3="6.36789"
                           zFract="0.28658371"/>
                     <atom elementType="Zn"
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                           x3="2.13384"
                           xFract="0.25282464"
                           y3="0.08206"
                           yFract="0.00972275"
                           z3="8.49707"
                           zFract="0.38240639"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.41747"
                           xFract="0.99733057"
                           y3="2.07315"
                           yFract="0.24563389"
                           z3="8.50816"
                           zFract="0.38290549"/>
                     <atom elementType="Zn"
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                           xFract="0.73245735"
                           y3="4.17947"
                           yFract="0.49519787"
                           z3="8.50594"
                           zFract="0.38280558"/>
                     <atom elementType="Zn"
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                           xFract="0.9903128"
                           y3="6.40232"
                           yFract="0.75856872"
                           z3="8.51161"
                           zFract="0.38306076"/>
                     <atom elementType="Zn"
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                           xFract="0.49879739"
                           y3="2.10673"
                           yFract="0.24961256"
                           z3="4.19923"
                           zFract="0.18898425"/>
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                           x3="6.32245"
                           xFract="0.74910545"
                           y3="6.32797"
                           yFract="0.74975948"
                           z3="6.40113"
                           zFract="0.28807966"/>
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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="8.27432"
                           xFract="0.98036967"
                           y3="2.14723"
                           yFract="0.25441114"
                           z3="6.38925"
                           zFract="0.287545"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24803555"
                           y3="0.16137"
                           yFract="0.01911967"
                           z3="6.34068"
                           zFract="0.28535914"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.98100711"
                           y3="8.42911"
                           yFract="0.99870972"
                           z3="4.28742"
                           zFract="0.1929532"/>
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                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.17663"
                           xFract="0.02092773"
                           y3="4.32541"
                           yFract="0.51248934"
                           z3="10.08882"
                           zFract="0.4540423"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.16494"
                           xFract="0.25650948"
                           y3="4.26495"
                           yFract="0.50532583"
                           z3="8.70964"
                           zFract="0.391973"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04204"
                           xFract="0.00498104"
                           y3="4.19367"
                           yFract="0.49688033"
                           z3="6.20688"
                           zFract="0.27933753"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.20972"
                           xFract="0.49878199"
                           y3="6.31327"
                           yFract="0.74801777"
                           z3="8.41996"
                           zFract="0.37893609"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0156"
                           xFract="0.00184834"
                           y3="-0.00259"
                           yFract="-0.00030687"
                           z3="6.35612"
                           zFract="0.28605401"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32866"
                           xFract="0.74984123"
                           y3="4.2050"
                           yFract="0.49822275"
                           z3="4.21703"
                           zFract="0.18978533"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33196"
                           xFract="0.75023223"
                           y3="8.42653"
                           yFract="0.99840403"
                           z3="4.1927"
                           zFract="0.18869037"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19156"
                           xFract="0.49663033"
                           y3="4.18433"
                           yFract="0.4957737"
                           z3="6.33097"
                           zFract="0.28492214"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43266"
                           xFract="0.99913033"
                           y3="6.33908"
                           yFract="0.75107583"
                           z3="4.24108"
                           zFract="0.19086769"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22952"
                           xFract="0.50112796"
                           y3="6.30696"
                           yFract="0.74727014"
                           z3="4.21912"
                           zFract="0.18987939"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39556"
                           xFract="0.9947346"
                           y3="2.08183"
                           yFract="0.24666232"
                           z3="4.25553"
                           zFract="0.191518"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2115"
                           xFract="0.49899289"
                           y3="2.07775"
                           yFract="0.24617891"
                           z3="8.65095"
                           zFract="0.38933168"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10066"
                           xFract="0.24889336"
                           y3="0.00533"
                           yFract="0.00063152"
                           z3="4.22401"
                           zFract="0.19009946"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1264"
                           xFract="0.25194313"
                           y3="2.16245"
                           yFract="0.25621445"
                           z3="6.38597"
                           zFract="0.28739739"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28877"
                           xFract="0.74511493"
                           y3="2.09244"
                           yFract="0.24791943"
                           z3="6.36895"
                           zFract="0.28663141"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10819"
                           xFract="0.24978555"
                           y3="4.18546"
                           yFract="0.49590758"
                           z3="4.11444"
                           zFract="0.18516832"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11659"
                           xFract="0.25078081"
                           y3="6.27299"
                           yFract="0.74324526"
                           z3="6.39154"
                           zFract="0.28764806"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.22649"
                           xFract="0.73773578"
                           y3="0.20962"
                           yFract="0.02483649"
                           z3="8.6638"
                           zFract="0.38990999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22469"
                           xFract="0.50055569"
                           y3="0.04056"
                           yFract="0.00480569"
                           z3="6.36822"
                           zFract="0.28659856"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13359"
                           xFract="0.25279502"
                           y3="0.08163"
                           yFract="0.0096718"
                           z3="8.49867"
                           zFract="0.3824784"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.42028"
                           xFract="0.99766351"
                           y3="2.0728"
                           yFract="0.24559242"
                           z3="8.50903"
                           zFract="0.38294464"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.18201"
                           xFract="0.73246564"
                           y3="4.17792"
                           yFract="0.49501422"
                           z3="8.50706"
                           zFract="0.38285599"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.35399"
                           xFract="0.98980924"
                           y3="6.40532"
                           yFract="0.75892417"
                           z3="8.51346"
                           zFract="0.38314401"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20886"
                           xFract="0.49868009"
                           y3="2.10642"
                           yFract="0.24957583"
                           z3="4.19926"
                           zFract="0.1889856"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32294"
                           xFract="0.74916351"
                           y3="6.32738"
                           yFract="0.74968957"
                           z3="6.40082"
                           zFract="0.28806571"/>
                     <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="8.27478"
                           xFract="0.98042417"
                           y3="2.14598"
                           yFract="0.25426303"
                           z3="6.38766"
                           zFract="0.28747345"/>
                     <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="2.09434"
                           xFract="0.24814455"
                           y3="0.16181"
                           yFract="0.0191718"
                           z3="6.34125"
                           zFract="0.28538479"/>
                     <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="8.27931"
                           xFract="0.9809609"
                           y3="8.42862"
                           yFract="0.99865166"
                           z3="4.28795"
                           zFract="0.19297705"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.12477"
                           xFract="0.01478318"
                           y3="-0.04492"
                           yFract="-0.00532227"
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                           zFract="0.38248785"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24188152"
                           y3="2.04627"
                           yFract="0.24244905"
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                           yFract="0.27781754"
                           z3="8.6466"
                           zFract="0.38913591"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.5122891"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
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                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" 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.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.17525"
                           xFract="0.02076422"
                           y3="4.33794"
                           yFract="0.51397393"
                           z3="10.09087"
                           zFract="0.45413456"/>
                     <atom elementType="Ni"
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                           x3="2.16735"
                           xFract="0.25679502"
                           y3="4.26893"
                           yFract="0.50579739"
                           z3="8.71165"
                           zFract="0.39206346"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04144"
                           xFract="0.00490995"
                           y3="4.19263"
                           yFract="0.49675711"
                           z3="6.20805"
                           zFract="0.27939019"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.21272"
                           xFract="0.49913744"
                           y3="6.3137"
                           yFract="0.74806872"
                           z3="8.4206"
                           zFract="0.3789649"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01647"
                           xFract="0.00195142"
                           y3="-0.00411"
                           yFract="-0.00048697"
                           z3="6.35709"
                           zFract="0.28609766"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32809"
                           xFract="0.7497737"
                           y3="4.20452"
                           yFract="0.49816588"
                           z3="4.21826"
                           zFract="0.18984068"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33145"
                           xFract="0.7501718"
                           y3="8.42648"
                           yFract="0.9983981"
                           z3="4.19269"
                           zFract="0.18868992"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19032"
                           xFract="0.49648341"
                           y3="4.18383"
                           yFract="0.49571445"
                           z3="6.33251"
                           zFract="0.28499145"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43237"
                           xFract="0.99909597"
                           y3="6.33783"
                           yFract="0.75092773"
                           z3="4.24136"
                           zFract="0.19088029"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22951"
                           xFract="0.50112678"
                           y3="6.30677"
                           yFract="0.74724763"
                           z3="4.2190"
                           zFract="0.18987399"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39512"
                           xFract="0.99468246"
                           y3="2.08168"
                           yFract="0.24664455"
                           z3="4.25525"
                           zFract="0.1915054"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.2076"
                           xFract="0.49853081"
                           y3="2.07597"
                           yFract="0.24596801"
                           z3="8.64704"
                           zFract="0.38915572"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10047"
                           xFract="0.24887085"
                           y3="0.0052"
                           yFract="0.00061611"
                           z3="4.22492"
                           zFract="0.19014041"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.12486"
                           xFract="0.25176066"
                           y3="2.16156"
                           yFract="0.256109"
                           z3="6.38714"
                           zFract="0.28745005"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28703"
                           xFract="0.74490877"
                           y3="2.09051"
                           yFract="0.24769076"
                           z3="6.36769"
                           zFract="0.28657471"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10706"
                           xFract="0.24965166"
                           y3="4.18508"
                           yFract="0.49586256"
                           z3="4.11462"
                           zFract="0.18517642"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11724"
                           xFract="0.25085782"
                           y3="6.27181"
                           yFract="0.74310545"
                           z3="6.39221"
                           zFract="0.28767822"/>
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                           id="a30"
                           x3="6.22385"
                           xFract="0.73742299"
                           y3="0.22057"
                           yFract="0.02613389"
                           z3="8.66487"
                           zFract="0.38995815"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22355"
                           xFract="0.50042062"
                           y3="0.03848"
                           yFract="0.00455924"
                           z3="6.36871"
                           zFract="0.28662061"/>
                     <atom elementType="Zn"
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                           x3="2.13322"
                           xFract="0.25275118"
                           y3="0.08099"
                           yFract="0.00959597"
                           z3="8.50108"
                           zFract="0.38258686"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="8.42451"
                           xFract="0.99816469"
                           y3="2.07229"
                           yFract="0.24553199"
                           z3="8.51035"
                           zFract="0.38300405"/>
                     <atom elementType="Zn"
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                           x3="6.18212"
                           xFract="0.73247867"
                           y3="4.17559"
                           yFract="0.49473815"
                           z3="8.50873"
                           zFract="0.38293114"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.34761"
                           xFract="0.98905332"
                           y3="6.40982"
                           yFract="0.75945735"
                           z3="8.51625"
                           zFract="0.38326958"/>
                     <atom elementType="Zn"
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                           x3="4.20739"
                           xFract="0.49850592"
                           y3="2.10595"
                           yFract="0.24952014"
                           z3="4.1993"
                           zFract="0.1889874"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32369"
                           xFract="0.74925237"
                           y3="6.32651"
                           yFract="0.74958649"
                           z3="6.40036"
                           zFract="0.288045"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.27549"
                           xFract="0.98050829"
                           y3="2.14411"
                           yFract="0.25404147"
                           z3="6.38528"
                           zFract="0.28736634"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.09572"
                           xFract="0.24830806"
                           y3="0.16246"
                           yFract="0.01924882"
                           z3="6.3421"
                           zFract="0.28542304"/>
                     <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="8.27873"
                           xFract="0.98089218"
                           y3="8.42787"
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                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a61" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.1670"
                           xFract="0.01978673"
                           y3="4.41313"
                           yFract="0.5228827"
                           z3="10.10321"
                           zFract="0.45468992"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1818"
                           xFract="0.25850711"
                           y3="4.29281"
                           yFract="0.50862678"
                           z3="8.72374"
                           zFract="0.39260756"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03785"
                           xFract="0.0044846"
                           y3="4.18641"
                           yFract="0.49602014"
                           z3="6.2151"
                           zFract="0.27970747"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.23075"
                           xFract="0.5012737"
                           y3="6.31633"
                           yFract="0.74838033"
                           z3="8.42446"
                           zFract="0.37913861"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02166"
                           xFract="0.00256635"
                           y3="-0.01324"
                           yFract="-0.00156872"
                           z3="6.36292"
                           zFract="0.28636004"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32464"
                           xFract="0.74936493"
                           y3="4.20159"
                           yFract="0.49781872"
                           z3="4.2256"
                           zFract="0.19017102"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32843"
                           xFract="0.74981398"
                           y3="8.42619"
                           yFract="0.99836374"
                           z3="4.19261"
                           zFract="0.18868632"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18291"
                           xFract="0.49560545"
                           y3="4.18087"
                           yFract="0.49536374"
                           z3="6.34173"
                           zFract="0.28540639"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43063"
                           xFract="0.99888981"
                           y3="6.33032"
                           yFract="0.75003791"
                           z3="4.24307"
                           zFract="0.19095725"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22943"
                           xFract="0.5011173"
                           y3="6.3056"
                           yFract="0.747109"
                           z3="4.21825"
                           zFract="0.18984023"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39245"
                           xFract="0.99436611"
                           y3="2.08075"
                           yFract="0.24653436"
                           z3="4.25362"
                           zFract="0.19143204"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.18417"
                           xFract="0.49575474"
                           y3="2.06523"
                           yFract="0.2446955"
                           z3="8.62359"
                           zFract="0.38810036"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09935"
                           xFract="0.24873815"
                           y3="0.00443"
                           yFract="0.00052488"
                           z3="4.23041"
                           zFract="0.19038749"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11566"
                           xFract="0.25067062"
                           y3="2.15624"
                           yFract="0.25547867"
                           z3="6.39415"
                           zFract="0.28776553"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.27657"
                           xFract="0.74366943"
                           y3="2.07889"
                           yFract="0.24631398"
                           z3="6.36009"
                           zFract="0.28623267"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1003"
                           xFract="0.24885071"
                           y3="4.1828"
                           yFract="0.49559242"
                           z3="4.11571"
                           zFract="0.18522547"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12114"
                           xFract="0.25131991"
                           y3="6.26472"
                           yFract="0.7422654"
                           z3="6.39625"
                           zFract="0.28786004"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.20801"
                           xFract="0.73554621"
                           y3="0.28623"
                           yFract="0.03391351"
                           z3="8.6713"
                           zFract="0.39024752"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21671"
                           xFract="0.49961019"
                           y3="0.02598"
                           yFract="0.0030782"
                           z3="6.37165"
                           zFract="0.28675293"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13096"
                           xFract="0.25248341"
                           y3="0.07717"
                           yFract="0.00914336"
                           z3="8.51555"
                           zFract="0.38323807"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00984"
                           xFract="0.00116588"
                           y3="2.06918"
                           yFract="0.24516351"
                           z3="8.51823"
                           zFract="0.38335869"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.18277"
                           xFract="0.73255569"
                           y3="4.16161"
                           yFract="0.49308175"
                           z3="8.51879"
                           zFract="0.38338389"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.30932"
                           xFract="0.98451659"
                           y3="6.43685"
                           yFract="0.76265995"
                           z3="8.53299"
                           zFract="0.38402295"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19854"
                           xFract="0.49745735"
                           y3="2.10314"
                           yFract="0.2491872"
                           z3="4.19956"
                           zFract="0.1889991"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32816"
                           xFract="0.74978199"
                           y3="6.32123"
                           yFract="0.7489609"
                           z3="6.3976"
                           zFract="0.28792079"/>
                     <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="8.27971"
                           xFract="0.98100829"
                           y3="2.1329"
                           yFract="0.25271327"
                           z3="6.37099"
                           zFract="0.28672322"/>
                     <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="2.10397"
                           xFract="0.24928555"
                           y3="0.1664"
                           yFract="0.01971564"
                           z3="6.34723"
                           zFract="0.28565392"/>
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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="8.27524"
                           xFract="0.98047867"
                           y3="8.42342"
                           yFract="0.99803555"
                           z3="4.29351"
                           zFract="0.19322727"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.13785"
                           xFract="0.01633294"
                           y3="-0.06987"
                           yFract="-0.00827844"
                           z3="8.5039"
                           zFract="0.38271377"/>
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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="0.24159005"
                           y3="2.0397"
                           yFract="0.24167062"
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                           zFract="0.18615257"/>
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                           yFract="0.28288033"
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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="0.51145853"
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                           yFract="0.25648815"
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                           xFract="0.7500"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a40 a50" 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.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</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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                           xFract="0.02006517"
                           y3="4.39174"
                           yFract="0.52034834"
                           z3="10.0997"
                           zFract="0.45453195"/>
                     <atom elementType="Ni"
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                           xFract="0.25802014"
                           y3="4.28601"
                           yFract="0.50782109"
                           z3="8.7203"
                           zFract="0.39245275"/>
                     <atom elementType="Ni"
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                           x3="0.03887"
                           xFract="0.00460545"
                           y3="4.18818"
                           yFract="0.49622986"
                           z3="6.21309"
                           zFract="0.27961701"/>
                     <atom elementType="Ni"
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                           x3="4.22562"
                           xFract="0.50066588"
                           y3="6.31559"
                           yFract="0.74829265"
                           z3="8.42336"
                           zFract="0.37908911"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02018"
                           xFract="0.002391"
                           y3="-0.01064"
                           yFract="-0.00126066"
                           z3="6.36126"
                           zFract="0.28628533"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32562"
                           xFract="0.74948104"
                           y3="4.20242"
                           yFract="0.49791706"
                           z3="4.22351"
                           zFract="0.19007696"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32929"
                           xFract="0.74991588"
                           y3="8.42627"
                           yFract="0.99837322"
                           z3="4.19263"
                           zFract="0.18868722"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18502"
                           xFract="0.49585545"
                           y3="4.18171"
                           yFract="0.49546327"
                           z3="6.33911"
                           zFract="0.28528848"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43113"
                           xFract="0.99894905"
                           y3="6.33245"
                           yFract="0.75029028"
                           z3="4.24258"
                           zFract="0.19093519"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22945"
                           xFract="0.50111967"
                           y3="6.30593"
                           yFract="0.7471481"
                           z3="4.21846"
                           zFract="0.18984968"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39321"
                           xFract="0.99445616"
                           y3="2.08102"
                           yFract="0.24656635"
                           z3="4.25409"
                           zFract="0.1914532"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.19083"
                           xFract="0.49654384"
                           y3="2.06829"
                           yFract="0.24505806"
                           z3="8.63026"
                           zFract="0.38840054"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09967"
                           xFract="0.24877607"
                           y3="0.00465"
                           yFract="0.00055095"
                           z3="4.22885"
                           zFract="0.19031728"/>
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                           x3="2.11828"
                           xFract="0.25098104"
                           y3="2.15775"
                           yFract="0.25565758"
                           z3="6.39215"
                           zFract="0.28767552"/>
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                           x3="6.27955"
                           xFract="0.74402251"
                           y3="2.08219"
                           yFract="0.24670498"
                           z3="6.36225"
                           zFract="0.28632988"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.10223"
                           xFract="0.24907938"
                           y3="4.18345"
                           yFract="0.49566943"
                           z3="4.1154"
                           zFract="0.18521152"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12003"
                           xFract="0.25118839"
                           y3="6.26673"
                           yFract="0.74250355"
                           z3="6.3951"
                           zFract="0.28780828"/>
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                           id="a30"
                           x3="6.21252"
                           xFract="0.73608057"
                           y3="0.26755"
                           yFract="0.03170024"
                           z3="8.66947"
                           zFract="0.39016517"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.49984123"
                           y3="0.02954"
                           yFract="0.0035"
                           z3="6.37081"
                           zFract="0.28671512"/>
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                           x3="2.1316"
                           xFract="0.25255924"
                           y3="0.07826"
                           yFract="0.00927251"
                           z3="8.51143"
                           zFract="0.38305266"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00263"
                           xFract="0.00031161"
                           y3="2.07006"
                           yFract="0.24526777"
                           z3="8.51599"
                           zFract="0.38325788"/>
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                           xFract="0.73253318"
                           y3="4.16559"
                           yFract="0.49355332"
                           z3="8.51593"
                           zFract="0.38325518"/>
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                           xFract="0.98580687"
                           y3="6.42916"
                           yFract="0.76174882"
                           z3="8.52823"
                           zFract="0.38380873"/>
                     <atom elementType="Zn"
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                           x3="4.20106"
                           xFract="0.49775592"
                           y3="2.10394"
                           yFract="0.24928199"
                           z3="4.19948"
                           zFract="0.1889955"/>
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                           x3="6.32689"
                           xFract="0.74963152"
                           y3="6.32273"
                           yFract="0.74913863"
                           z3="6.39839"
                           zFract="0.28795635"/>
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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="8.27851"
                           xFract="0.98086611"
                           y3="2.13609"
                           yFract="0.25309123"
                           z3="6.37506"
                           zFract="0.28690639"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24900829"
                           y3="0.16528"
                           yFract="0.01958294"
                           z3="6.34577"
                           zFract="0.28558821"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a75" 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.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.16581"
                           xFract="0.01964573"
                           y3="4.43426"
                           yFract="0.52538626"
                           z3="10.10935"
                           zFract="0.45496625"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.17708"
                           xFract="0.25794787"
                           y3="4.30835"
                           yFract="0.51046801"
                           z3="8.72476"
                           zFract="0.39265347"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03738"
                           xFract="0.00442891"
                           y3="4.18416"
                           yFract="0.49575355"
                           z3="6.21627"
                           zFract="0.27976013"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.24155"
                           xFract="0.50255332"
                           y3="6.31919"
                           yFract="0.74871919"
                           z3="8.42924"
                           zFract="0.37935374"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01983"
                           xFract="0.00234953"
                           y3="-0.01123"
                           yFract="-0.00133057"
                           z3="6.3666"
                           zFract="0.28652565"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32333"
                           xFract="0.74920972"
                           y3="4.19866"
                           yFract="0.49747156"
                           z3="4.2247"
                           zFract="0.19013051"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3281"
                           xFract="0.74977488"
                           y3="8.42569"
                           yFract="0.9983045"
                           z3="4.19348"
                           zFract="0.18872547"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.17791"
                           xFract="0.49501303"
                           y3="4.17792"
                           yFract="0.49501422"
                           z3="6.33693"
                           zFract="0.28519037"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43055"
                           xFract="0.99888033"
                           y3="6.33008"
                           yFract="0.75000948"
                           z3="4.24307"
                           zFract="0.19095725"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22699"
                           xFract="0.5008282"
                           y3="6.30344"
                           yFract="0.74685308"
                           z3="4.22073"
                           zFract="0.18995185"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39306"
                           xFract="0.99443839"
                           y3="2.08005"
                           yFract="0.24645142"
                           z3="4.24902"
                           zFract="0.19122502"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.17196"
                           xFract="0.49430806"
                           y3="2.06309"
                           yFract="0.24444194"
                           z3="8.61363"
                           zFract="0.38765212"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09907"
                           xFract="0.24870498"
                           y3="0.00417"
                           yFract="0.00049408"
                           z3="4.23321"
                           zFract="0.1905135"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11324"
                           xFract="0.25038389"
                           y3="2.16024"
                           yFract="0.25595261"
                           z3="6.39891"
                           zFract="0.28797975"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.2848"
                           xFract="0.74464455"
                           y3="2.07675"
                           yFract="0.24606043"
                           z3="6.36642"
                           zFract="0.28651755"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10282"
                           xFract="0.24914929"
                           y3="4.18182"
                           yFract="0.4954763"
                           z3="4.11994"
                           zFract="0.18541584"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12003"
                           xFract="0.25118839"
                           y3="6.26321"
                           yFract="0.74208649"
                           z3="6.40041"
                           zFract="0.28804725"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.19679"
                           xFract="0.73421682"
                           y3="0.31714"
                           yFract="0.03757583"
                           z3="8.67308"
                           zFract="0.39032763"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21882"
                           xFract="0.49986019"
                           y3="0.02134"
                           yFract="0.00252844"
                           z3="6.3712"
                           zFract="0.28673267"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.13968"
                           xFract="0.25351659"
                           y3="0.07134"
                           yFract="0.00845261"
                           z3="8.51184"
                           zFract="0.38307111"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.00359"
                           xFract="0.00042536"
                           y3="2.06853"
                           yFract="0.24508649"
                           z3="8.52326"
                           zFract="0.38358506"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.18092"
                           xFract="0.73233649"
                           y3="4.15576"
                           yFract="0.49238863"
                           z3="8.52195"
                           zFract="0.3835261"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.28783"
                           xFract="0.98197038"
                           y3="6.44824"
                           yFract="0.76400948"
                           z3="8.53244"
                           zFract="0.3839982"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19594"
                           xFract="0.49714929"
                           y3="2.10411"
                           yFract="0.24930213"
                           z3="4.19895"
                           zFract="0.18897165"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32946"
                           xFract="0.74993602"
                           y3="6.3176"
                           yFract="0.74853081"
                           z3="6.39893"
                           zFract="0.28798065"/>
                     <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="8.28187"
                           xFract="0.98126422"
                           y3="2.12906"
                           yFract="0.25225829"
                           z3="6.36893"
                           zFract="0.28663051"/>
                     <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="2.10158"
                           xFract="0.24900237"
                           y3="0.16544"
                           yFract="0.0196019"
                           z3="6.3529"
                           zFract="0.28590909"/>
                     <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="8.27212"
                           xFract="0.980109"
                           y3="8.42257"
                           yFract="0.99793483"
                           z3="4.28995"
                           zFract="0.19306706"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.14364"
                           xFract="0.01701896"
                           y3="-0.06224"
                           yFract="-0.00737441"
                           z3="8.50645"
                           zFract="0.38282853"/>
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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="0.24168839"
                           y3="2.04039"
                           yFract="0.24175237"
                           z3="4.13485"
                           zFract="0.18608686"/>
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                           xFract="0.22862085"
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                           yFract="0.28388033"
                           z3="8.69447"
                           zFract="0.39129028"/>
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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="0.5103981"
                           y3="2.16396"
                           yFract="0.25639336"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a37 a51" order="S"/>
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                     <bond atomRefs2="a38 a81" order="S"/>
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                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a40 a60" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</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="0.16049"
                           xFract="0.0190154"
                           y3="4.49804"
                           yFract="0.53294313"
                           z3="10.12384"
                           zFract="0.45561836"/>
                     <atom elementType="Ni"
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                           x3="2.17616"
                           xFract="0.25783886"
                           y3="4.34185"
                           yFract="0.5144372"
                           z3="8.73146"
                           zFract="0.392955"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03513"
                           xFract="0.00416232"
                           y3="4.17814"
                           yFract="0.49504028"
                           z3="6.22104"
                           zFract="0.2799748"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.26544"
                           xFract="0.50538389"
                           y3="6.3246"
                           yFract="0.74936019"
                           z3="8.43806"
                           zFract="0.37975068"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01931"
                           xFract="0.00228791"
                           y3="-0.01211"
                           yFract="-0.00143483"
                           z3="6.37461"
                           zFract="0.28688614"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3199"
                           xFract="0.74880332"
                           y3="4.19301"
                           yFract="0.49680213"
                           z3="4.22648"
                           zFract="0.19021062"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3263"
                           xFract="0.74956161"
                           y3="8.42483"
                           yFract="0.99820261"
                           z3="4.19476"
                           zFract="0.18878308"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.16723"
                           xFract="0.49374763"
                           y3="4.17222"
                           yFract="0.49433886"
                           z3="6.33367"
                           zFract="0.28504365"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42969"
                           xFract="0.99877844"
                           y3="6.32652"
                           yFract="0.74958768"
                           z3="4.24381"
                           zFract="0.19099055"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22329"
                           xFract="0.50038981"
                           y3="6.29971"
                           yFract="0.74641114"
                           z3="4.22415"
                           zFract="0.19010576"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39283"
                           xFract="0.99441114"
                           y3="2.0786"
                           yFract="0.24627962"
                           z3="4.24142"
                           zFract="0.19088299"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="4.14365"
                           xFract="0.49095379"
                           y3="2.05531"
                           yFract="0.24352014"
                           z3="8.58868"
                           zFract="0.38652925"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09817"
                           xFract="0.24859834"
                           y3="0.00345"
                           yFract="0.00040877"
                           z3="4.23975"
                           zFract="0.19080783"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10569"
                           xFract="0.24948934"
                           y3="2.16397"
                           yFract="0.25639455"
                           z3="6.40905"
                           zFract="0.28843609"/>
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                           id="a26"
                           x3="6.29268"
                           xFract="0.7455782"
                           y3="2.06859"
                           yFract="0.2450936"
                           z3="6.37266"
                           zFract="0.28679838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1037"
                           xFract="0.24925355"
                           y3="4.17937"
                           yFract="0.49518602"
                           z3="4.12674"
                           zFract="0.18572187"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12004"
                           xFract="0.25118957"
                           y3="6.25793"
                           yFract="0.7414609"
                           z3="6.40837"
                           zFract="0.28840549"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.17319"
                           xFract="0.73142062"
                           y3="0.39153"
                           yFract="0.04638981"
                           z3="8.67848"
                           zFract="0.39057066"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.21908"
                           xFract="0.499891"
                           y3="0.00905"
                           yFract="0.00107227"
                           z3="6.37177"
                           zFract="0.28675833"/>
                     <atom elementType="Zn"
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                           x3="2.15179"
                           xFract="0.25495142"
                           y3="0.06097"
                           yFract="0.00722393"
                           z3="8.51245"
                           zFract="0.38309856"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.00502"
                           xFract="0.00059479"
                           y3="2.06624"
                           yFract="0.24481517"
                           z3="8.53417"
                           zFract="0.38407606"/>
                     <atom elementType="Zn"
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                           x3="6.17843"
                           xFract="0.73204147"
                           y3="4.14101"
                           yFract="0.490641"
                           z3="8.53099"
                           zFract="0.38393294"/>
                     <atom elementType="Zn"
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                           x3="8.23926"
                           xFract="0.97621564"
                           y3="6.47685"
                           yFract="0.76739929"
                           z3="8.53876"
                           zFract="0.38428263"/>
                     <atom elementType="Zn"
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                           x3="4.18827"
                           xFract="0.49624052"
                           y3="2.10436"
                           yFract="0.24933175"
                           z3="4.19815"
                           zFract="0.18893564"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33332"
                           xFract="0.75039336"
                           y3="6.30989"
                           yFract="0.7476173"
                           z3="6.39975"
                           zFract="0.28801755"/>
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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="8.28691"
                           xFract="0.98186137"
                           y3="2.11851"
                           yFract="0.25100829"
                           z3="6.35973"
                           zFract="0.28621647"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" 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.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.16333"
                           xFract="0.0193519"
                           y3="4.47832"
                           yFract="0.53060664"
                           z3="10.11613"
                           zFract="0.45527138"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.17747"
                           xFract="0.25799408"
                           y3="4.32863"
                           yFract="0.51287085"
                           z3="8.72933"
                           zFract="0.39285914"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03555"
                           xFract="0.00421209"
                           y3="4.17986"
                           yFract="0.49524408"
                           z3="6.21928"
                           zFract="0.27989559"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.25794"
                           xFract="0.50449526"
                           y3="6.32324"
                           yFract="0.74919905"
                           z3="8.4351"
                           zFract="0.37961746"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01924"
                           xFract="0.00227962"
                           y3="-0.01131"
                           yFract="-0.00134005"
                           z3="6.37155"
                           zFract="0.28674842"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3216"
                           xFract="0.74900474"
                           y3="4.19487"
                           yFract="0.49702251"
                           z3="4.22576"
                           zFract="0.19017822"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32631"
                           xFract="0.7495628"
                           y3="8.42514"
                           yFract="0.99823934"
                           z3="4.19465"
                           zFract="0.18877813"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.17155"
                           xFract="0.49425948"
                           y3="4.17345"
                           yFract="0.4944846"
                           z3="6.3347"
                           zFract="0.28509001"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.4300"
                           xFract="0.99881517"
                           y3="6.32806"
                           yFract="0.74977014"
                           z3="4.24381"
                           zFract="0.19099055"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22442"
                           xFract="0.5005237"
                           y3="6.30105"
                           yFract="0.74656991"
                           z3="4.22334"
                           zFract="0.19006931"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39297"
                           xFract="0.99442773"
                           y3="2.07883"
                           yFract="0.24630687"
                           z3="4.2438"
                           zFract="0.1909901"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.15076"
                           xFract="0.49179621"
                           y3="2.05794"
                           yFract="0.24383175"
                           z3="8.59632"
                           zFract="0.38687309"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09831"
                           xFract="0.24861493"
                           y3="0.00387"
                           yFract="0.00045853"
                           z3="4.23773"
                           zFract="0.19071692"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10804"
                           xFract="0.24976777"
                           y3="2.16204"
                           yFract="0.25616588"
                           z3="6.40652"
                           zFract="0.28832223"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28929"
                           xFract="0.74517654"
                           y3="2.07165"
                           yFract="0.24545616"
                           z3="6.37132"
                           zFract="0.28673807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10356"
                           xFract="0.24923697"
                           y3="4.18011"
                           yFract="0.4952737"
                           z3="4.12452"
                           zFract="0.18562196"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11987"
                           xFract="0.25116943"
                           y3="6.25985"
                           yFract="0.74168839"
                           z3="6.40625"
                           zFract="0.28831008"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.17858"
                           xFract="0.73205924"
                           y3="0.37217"
                           yFract="0.04409597"
                           z3="8.67684"
                           zFract="0.39049685"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.21935"
                           xFract="0.49992299"
                           y3="0.01324"
                           yFract="0.00156872"
                           z3="6.37082"
                           zFract="0.28671557"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.14688"
                           xFract="0.25436967"
                           y3="0.06331"
                           yFract="0.00750118"
                           z3="8.51157"
                           zFract="0.38305896"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.0069"
                           xFract="0.00081754"
                           y3="2.06717"
                           yFract="0.24492536"
                           z3="8.53145"
                           zFract="0.38395365"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.17851"
                           xFract="0.73205095"
                           y3="4.14508"
                           yFract="0.49112322"
                           z3="8.52814"
                           zFract="0.38380468"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.25261"
                           xFract="0.97779739"
                           y3="6.46904"
                           yFract="0.76647393"
                           z3="8.53641"
                           zFract="0.38417687"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19115"
                           xFract="0.49658175"
                           y3="2.10407"
                           yFract="0.24929739"
                           z3="4.19872"
                           zFract="0.1889613"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33165"
                           xFract="0.7501955"
                           y3="6.31177"
                           yFract="0.74784005"
                           z3="6.39946"
                           zFract="0.2880045"/>
                     <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="8.28603"
                           xFract="0.98175711"
                           y3="2.12199"
                           yFract="0.25142062"
                           z3="6.36293"
                           zFract="0.28636049"/>
                     <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="2.1009"
                           xFract="0.2489218"
                           y3="0.16575"
                           yFract="0.01963863"
                           z3="6.36021"
                           zFract="0.28623807"/>
                     <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="8.26822"
                           xFract="0.97964692"
                           y3="8.42048"
                           yFract="0.9976872"
                           z3="4.28771"
                           zFract="0.19296625"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.15401"
                           xFract="0.01824763"
                           y3="-0.05886"
                           yFract="-0.00697393"
                           z3="8.5100"
                           zFract="0.3829883"/>
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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="0.24172275"
                           y3="2.03961"
                           yFract="0.24165995"
                           z3="4.13253"
                           zFract="0.18598245"/>
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                           xFract="0.22624171"
                           y3="2.41671"
                           yFract="0.28634005"
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                           zFract="0.39211386"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50917417"
                           y3="2.16164"
                           yFract="0.25611848"
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                           xFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.75073104"
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                           xFract="0.78488744"
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                           xFract="0.2500"
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                           xFract="0.24217891"
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                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a38 a81" order="S"/>
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                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" 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.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</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="0.01937678"
                           y3="4.49254"
                           yFract="0.53229147"
                           z3="10.11556"
                           zFract="0.45524572"/>
                     <atom elementType="Ni"
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                           x3="2.17847"
                           xFract="0.25811256"
                           y3="4.33274"
                           yFract="0.51335782"
                           z3="8.73076"
                           zFract="0.39292349"/>
                     <atom elementType="Ni"
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                           x3="0.03472"
                           xFract="0.00411374"
                           y3="4.17835"
                           yFract="0.49506517"
                           z3="6.22001"
                           zFract="0.27992844"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.26313"
                           xFract="0.50511019"
                           y3="6.32481"
                           yFract="0.74938507"
                           z3="8.4368"
                           zFract="0.37969397"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01886"
                           xFract="0.0022346"
                           y3="-0.01088"
                           yFract="-0.0012891"
                           z3="6.37265"
                           zFract="0.28679793"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32158"
                           xFract="0.74900237"
                           y3="4.19374"
                           yFract="0.49688863"
                           z3="4.22596"
                           zFract="0.19018722"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32525"
                           xFract="0.7494372"
                           y3="8.42499"
                           yFract="0.99822156"
                           z3="4.19526"
                           zFract="0.18880558"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.17037"
                           xFract="0.49411967"
                           y3="4.17155"
                           yFract="0.49425948"
                           z3="6.3340"
                           zFract="0.28505851"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42985"
                           xFract="0.99879739"
                           y3="6.3278"
                           yFract="0.74973934"
                           z3="4.24424"
                           zFract="0.1910099"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22358"
                           xFract="0.50042417"
                           y3="6.30044"
                           yFract="0.74649763"
                           z3="4.2244"
                           zFract="0.19011701"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39301"
                           xFract="0.99443246"
                           y3="2.07825"
                           yFract="0.24623815"
                           z3="4.24214"
                           zFract="0.19091539"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="a22"
                           x3="4.14251"
                           xFract="0.49081872"
                           y3="2.05647"
                           yFract="0.24365758"
                           z3="8.59066"
                           zFract="0.38661836"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.09796"
                           xFract="0.24857346"
                           y3="0.00395"
                           yFract="0.00046801"
                           z3="4.23919"
                           zFract="0.19078263"/>
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                           id="a25"
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                           xFract="0.24957109"
                           y3="2.16196"
                           yFract="0.2561564"
                           z3="6.40949"
                           zFract="0.2884559"/>
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                           x3="6.28993"
                           xFract="0.74525237"
                           y3="2.07047"
                           yFract="0.24531635"
                           z3="6.3734"
                           zFract="0.28683168"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.1039"
                           xFract="0.24927725"
                           y3="4.17955"
                           yFract="0.49520735"
                           z3="4.12591"
                           zFract="0.18568452"/>
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                           id="a29"
                           x3="2.11967"
                           xFract="0.25114573"
                           y3="6.25901"
                           yFract="0.74158886"
                           z3="6.40843"
                           zFract="0.28840819"/>
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                           id="a30"
                           x3="6.17106"
                           xFract="0.73116825"
                           y3="0.39305"
                           yFract="0.04656991"
                           z3="8.67808"
                           zFract="0.39055266"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.21981"
                           xFract="0.49997749"
                           y3="0.01096"
                           yFract="0.00129858"
                           z3="6.37004"
                           zFract="0.28668047"/>
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                           x3="2.1482"
                           xFract="0.25452607"
                           y3="0.05998"
                           yFract="0.00710664"
                           z3="8.5109"
                           zFract="0.3830288"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.00996"
                           xFract="0.00118009"
                           y3="2.06691"
                           yFract="0.24489455"
                           z3="8.53464"
                           zFract="0.38409721"/>
                     <atom elementType="Zn"
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                           xFract="0.73188863"
                           y3="4.1412"
                           yFract="0.49066351"
                           z3="8.53008"
                           zFract="0.38389199"/>
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                           x3="8.2398"
                           xFract="0.97627962"
                           y3="6.47664"
                           yFract="0.76737441"
                           z3="8.53735"
                           zFract="0.38421917"/>
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                           x3="4.19004"
                           xFract="0.49645024"
                           y3="2.10389"
                           yFract="0.24927607"
                           z3="4.19892"
                           zFract="0.1889703"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33195"
                           xFract="0.75023104"
                           y3="6.30946"
                           yFract="0.74756635"
                           z3="6.3996"
                           zFract="0.2880108"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
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                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a58" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" 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.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.16391"
                           xFract="0.01942062"
                           y3="4.52537"
                           yFract="0.53618128"
                           z3="10.11546"
                           zFract="0.45524122"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.18088"
                           xFract="0.2583981"
                           y3="4.34216"
                           yFract="0.51447393"
                           z3="8.73415"
                           zFract="0.39307606"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0328"
                           xFract="0.00388626"
                           y3="4.17484"
                           yFract="0.49464929"
                           z3="6.22167"
                           zFract="0.28000315"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27515"
                           xFract="0.50653436"
                           y3="6.32851"
                           yFract="0.74982346"
                           z3="8.44069"
                           zFract="0.37986904"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01796"
                           xFract="0.00212796"
                           y3="-0.00987"
                           yFract="-0.00116943"
                           z3="6.37514"
                           zFract="0.28690999"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32159"
                           xFract="0.74900355"
                           y3="4.19115"
                           yFract="0.49658175"
                           z3="4.22642"
                           zFract="0.19020792"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32279"
                           xFract="0.74914573"
                           y3="8.42466"
                           yFract="0.99818246"
                           z3="4.19671"
                           zFract="0.18887084"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.16773"
                           xFract="0.49380687"
                           y3="4.1671"
                           yFract="0.49373223"
                           z3="6.33242"
                           zFract="0.2849874"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42951"
                           xFract="0.99875711"
                           y3="6.3272"
                           yFract="0.74966825"
                           z3="4.24527"
                           zFract="0.19105626"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22164"
                           xFract="0.50019431"
                           y3="6.29903"
                           yFract="0.74633057"
                           z3="4.22686"
                           zFract="0.19022772"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39308"
                           xFract="0.99444076"
                           y3="2.07688"
                           yFract="0.24607583"
                           z3="4.23831"
                           zFract="0.19074302"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.12307"
                           xFract="0.4885154"
                           y3="2.05302"
                           yFract="0.24324882"
                           z3="8.57751"
                           zFract="0.38602655"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09711"
                           xFract="0.24847275"
                           y3="0.00415"
                           yFract="0.00049171"
                           z3="4.24258"
                           zFract="0.19093519"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.1025"
                           xFract="0.24911137"
                           y3="2.16167"
                           yFract="0.25612204"
                           z3="6.41644"
                           zFract="0.28876868"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29129"
                           xFract="0.74541351"
                           y3="2.06774"
                           yFract="0.24499289"
                           z3="6.37825"
                           zFract="0.28704995"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1047"
                           xFract="0.24937204"
                           y3="4.17823"
                           yFract="0.49505095"
                           z3="4.12909"
                           zFract="0.18582763"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1192"
                           xFract="0.25109005"
                           y3="6.25706"
                           yFract="0.74135782"
                           z3="6.41354"
                           zFract="0.28863816"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.15329"
                           xFract="0.7290628"
                           y3="0.44223"
                           yFract="0.05239692"
                           z3="8.68099"
                           zFract="0.39068362"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22091"
                           xFract="0.50010782"
                           y3="0.00567"
                           yFract="0.0006718"
                           z3="6.36813"
                           zFract="0.28659451"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.15115"
                           xFract="0.25487559"
                           y3="0.05204"
                           yFract="0.00616588"
                           z3="8.5093"
                           zFract="0.3829568"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.01735"
                           xFract="0.00205569"
                           y3="2.06635"
                           yFract="0.2448282"
                           z3="8.54215"
                           zFract="0.38443519"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.17388"
                           xFract="0.73150237"
                           y3="4.13214"
                           yFract="0.48959005"
                           z3="8.53461"
                           zFract="0.38409586"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.20991"
                           xFract="0.97273815"
                           y3="6.49436"
                           yFract="0.76947393"
                           z3="8.53958"
                           zFract="0.38431953"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18751"
                           xFract="0.49615047"
                           y3="2.10343"
                           yFract="0.24922156"
                           z3="4.1994"
                           zFract="0.1889919"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33258"
                           xFract="0.75030569"
                           y3="6.30404"
                           yFract="0.74692417"
                           z3="6.39988"
                           zFract="0.2880234"/>
                     <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="8.29249"
                           xFract="0.98252251"
                           y3="2.11506"
                           yFract="0.25059953"
                           z3="6.35756"
                           zFract="0.28611881"/>
                     <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="2.09834"
                           xFract="0.24861848"
                           y3="0.16653"
                           yFract="0.01973104"
                           z3="6.36781"
                           zFract="0.28658011"/>
                     <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="8.26508"
                           xFract="0.97927488"
                           y3="8.41858"
                           yFract="0.99746209"
                           z3="4.28549"
                           zFract="0.19286634"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1683"
                           xFract="0.01994076"
                           y3="-0.05004"
                           yFract="-0.00592891"
                           z3="8.51269"
                           zFract="0.38310936"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.04056"
                           xFract="0.24177251"
                           y3="2.03928"
                           yFract="0.24162085"
                           z3="4.12963"
                           zFract="0.18585194"/>
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                           xFract="0.22449645"
                           y3="2.44261"
                           yFract="0.28940877"
                           z3="8.7308"
                           zFract="0.39292529"/>
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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="0.50811848"
                           y3="2.15829"
                           yFract="0.25572156"
                           z3="6.2786"
                           zFract="0.28256526"/>
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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="0.75061374"
                           y3="8.41936"
                           yFract="0.9975545"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.51836967"
                           y3="8.37847"
                           yFract="0.99270972"
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                           xFract="0.48996327"
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                           z3="8.5409"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.75070024"
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                           yFract="0.25547038"
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                           xFract="0.78990758"
                           y3="2.34988"
                           yFract="0.2784218"
                           z3="9.07364"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00347275"
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                           yFract="0.73740521"
                           z3="6.42713"
                           zFract="0.28924977"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a65"
                           x3="2.04377"
                           xFract="0.24215284"
                           y3="4.08339"
                           yFract="0.48381398"
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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="0.98222749"
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                           yFract="0.49859123"
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                           yFract="0.55830687"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a40 a50" 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.84">
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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="0.0193981"
                           y3="4.5385"
                           yFract="0.53773697"
                           z3="10.11857"
                           zFract="0.45538119"/>
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                           xFract="0.25854028"
                           y3="4.34581"
                           yFract="0.5149064"
                           z3="8.73575"
                           zFract="0.39314806"/>
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                           x3="0.03199"
                           xFract="0.00379028"
                           y3="4.17335"
                           yFract="0.49447275"
                           z3="6.22231"
                           zFract="0.28003195"/>
                     <atom elementType="Ni"
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                           x3="4.28003"
                           xFract="0.50711256"
                           y3="6.33018"
                           yFract="0.75002133"
                           z3="8.44218"
                           zFract="0.37993609"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01757"
                           xFract="0.00208175"
                           y3="-0.00938"
                           yFract="-0.00111137"
                           z3="6.37602"
                           zFract="0.28694959"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32172"
                           xFract="0.74901896"
                           y3="4.19011"
                           yFract="0.49645853"
                           z3="4.22661"
                           zFract="0.19021647"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32174"
                           xFract="0.74902133"
                           y3="8.42455"
                           yFract="0.99816943"
                           z3="4.19737"
                           zFract="0.18890054"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.1669"
                           xFract="0.49370853"
                           y3="4.16514"
                           yFract="0.4935"
                           z3="6.33193"
                           zFract="0.28496535"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42937"
                           xFract="0.99874052"
                           y3="6.32703"
                           yFract="0.7496481"
                           z3="4.2458"
                           zFract="0.19108011"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22085"
                           xFract="0.50010071"
                           y3="6.29847"
                           yFract="0.74626422"
                           z3="4.22791"
                           zFract="0.19027498"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="8.39311"
                           xFract="0.99444431"
                           y3="2.07625"
                           yFract="0.24600118"
                           z3="4.23679"
                           zFract="0.19067462"/>
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                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.11426"
                           xFract="0.48747156"
                           y3="2.05151"
                           yFract="0.24306991"
                           z3="8.57199"
                           zFract="0.38577813"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.0967"
                           xFract="0.24842417"
                           y3="0.00426"
                           yFract="0.00050474"
                           z3="4.24399"
                           zFract="0.19099865"/>
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                           y3="2.16128"
                           yFract="0.25607583"
                           z3="6.41944"
                           zFract="0.28890369"/>
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                           xFract="0.7454455"
                           y3="2.06666"
                           yFract="0.24486493"
                           z3="6.38031"
                           zFract="0.28714266"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.10499"
                           xFract="0.2494064"
                           y3="4.17767"
                           yFract="0.4949846"
                           z3="4.13033"
                           zFract="0.18588344"/>
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                           x3="2.11898"
                           xFract="0.25106398"
                           y3="6.25628"
                           yFract="0.7412654"
                           z3="6.41581"
                           zFract="0.28874032"/>
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                           x3="6.14504"
                           xFract="0.72808531"
                           y3="0.46444"
                           yFract="0.05502844"
                           z3="8.68228"
                           zFract="0.39074167"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50016469"
                           y3="0.00353"
                           yFract="0.00041825"
                           z3="6.36713"
                           zFract="0.2865495"/>
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                           xFract="0.25498815"
                           y3="0.04824"
                           yFract="0.00571564"
                           z3="8.50856"
                           zFract="0.38292349"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.00250829"
                           y3="2.06619"
                           yFract="0.24480924"
                           z3="8.5455"
                           zFract="0.38458596"/>
                     <atom elementType="Zn"
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                           xFract="0.73131635"
                           y3="4.1282"
                           yFract="0.48912322"
                           z3="8.53654"
                           zFract="0.38418272"/>
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                           xFract="0.97121445"
                           y3="6.5019"
                           yFract="0.7703673"
                           z3="8.54059"
                           zFract="0.38436499"/>
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                           x3="4.18657"
                           xFract="0.4960391"
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                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
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                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
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                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a58" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a75" 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.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.16253"
                           xFract="0.01925711"
                           y3="4.6173"
                           yFract="0.54707346"
                           z3="10.13724"
                           zFract="0.45622142"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.18928"
                           xFract="0.25939336"
                           y3="4.36769"
                           yFract="0.51749882"
                           z3="8.7453"
                           zFract="0.39357786"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02713"
                           xFract="0.00321445"
                           y3="4.1644"
                           yFract="0.49341232"
                           z3="6.22612"
                           zFract="0.28020342"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.30933"
                           xFract="0.51058412"
                           y3="6.34019"
                           yFract="0.75120735"
                           z3="8.45112"
                           zFract="0.38033843"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01518"
                           xFract="0.00179858"
                           y3="-0.00647"
                           yFract="-0.00076659"
                           z3="6.38124"
                           zFract="0.28718452"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32246"
                           xFract="0.74910664"
                           y3="4.18388"
                           yFract="0.49572038"
                           z3="4.22772"
                           zFract="0.19026643"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31539"
                           xFract="0.74826896"
                           y3="8.42383"
                           yFract="0.99808412"
                           z3="4.20138"
                           zFract="0.18908101"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.16194"
                           xFract="0.49312085"
                           y3="4.15337"
                           yFract="0.49210545"
                           z3="6.32896"
                           zFract="0.28483168"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42854"
                           xFract="0.99864218"
                           y3="6.32599"
                           yFract="0.74952488"
                           z3="4.24894"
                           zFract="0.19122142"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21605"
                           xFract="0.49953199"
                           y3="6.29512"
                           yFract="0.7458673"
                           z3="4.23422"
                           zFract="0.19055896"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39327"
                           xFract="0.99446327"
                           y3="2.07248"
                           yFract="0.2455545"
                           z3="4.22764"
                           zFract="0.19026283"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.06137"
                           xFract="0.48120498"
                           y3="2.0424"
                           yFract="0.24199052"
                           z3="8.53884"
                           zFract="0.38428623"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09423"
                           xFract="0.24813152"
                           y3="0.00493"
                           yFract="0.00058412"
                           z3="4.25244"
                           zFract="0.19137894"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.09107"
                           xFract="0.24775711"
                           y3="2.15894"
                           yFract="0.25579858"
                           z3="6.43745"
                           zFract="0.28971422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.2932"
                           xFract="0.74563981"
                           y3="2.06016"
                           yFract="0.24409479"
                           z3="6.39271"
                           zFract="0.28770072"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10677"
                           xFract="0.2496173"
                           y3="4.17428"
                           yFract="0.49458294"
                           z3="4.13775"
                           zFract="0.18621737"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11766"
                           xFract="0.25090758"
                           y3="6.25159"
                           yFract="0.74070972"
                           z3="6.42945"
                           zFract="0.28935419"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09552"
                           xFract="0.72221801"
                           y3="0.59771"
                           yFract="0.07081872"
                           z3="8.69001"
                           zFract="0.39108956"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22425"
                           xFract="0.50050355"
                           y3="-0.00933"
                           yFract="-0.00110545"
                           z3="6.36112"
                           zFract="0.28627903"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.15779"
                           xFract="0.25566232"
                           y3="0.02546"
                           yFract="0.00301659"
                           z3="8.50415"
                           zFract="0.38272502"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.04407"
                           xFract="0.00522156"
                           y3="2.06526"
                           yFract="0.24469905"
                           z3="8.56557"
                           zFract="0.3854892"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.1629"
                           xFract="0.73020142"
                           y3="4.10455"
                           yFract="0.48632109"
                           z3="8.54811"
                           zFract="0.38470342"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.11988"
                           xFract="0.96207109"
                           y3="6.5471"
                           yFract="0.77572275"
                           z3="8.54669"
                           zFract="0.38463951"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18097"
                           xFract="0.49537559"
                           y3="2.10161"
                           yFract="0.24900592"
                           z3="4.20113"
                           zFract="0.18906976"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33353"
                           xFract="0.75041825"
                           y3="6.28718"
                           yFract="0.74492654"
                           z3="6.40002"
                           zFract="0.2880297"/>
                     <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="8.30692"
                           xFract="0.98423223"
                           y3="2.10159"
                           yFract="0.24900355"
                           z3="6.3477"
                           zFract="0.28567507"/>
                     <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="2.09261"
                           xFract="0.24793957"
                           y3="0.16849"
                           yFract="0.01996327"
                           z3="6.38256"
                           zFract="0.28724392"/>
                     <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="8.25928"
                           xFract="0.97858768"
                           y3="8.41483"
                           yFract="0.99701777"
                           z3="4.28157"
                           zFract="0.19268992"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.1998"
                           xFract="0.02367299"
                           y3="-0.02931"
                           yFract="-0.00347275"
                           z3="8.51745"
                           zFract="0.38332358"/>
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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="0.2418673"
                           y3="2.0388"
                           yFract="0.24156398"
                           z3="4.12356"
                           zFract="0.18557876"/>
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                           xFract="0.22160782"
                           y3="2.49869"
                           yFract="0.29605332"
                           z3="8.76747"
                           zFract="0.39457561"/>
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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="0.50615166"
                           y3="2.15049"
                           yFract="0.25479739"
                           z3="6.2755"
                           zFract="0.28242574"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75051066"
                           y3="8.42338"
                           yFract="0.99803081"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5177109"
                           y3="8.37247"
                           yFract="0.99199882"
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                           xFract="0.4903128"
                           y3="0.07353"
                           yFract="0.00871209"
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                           zFract="0.38441134"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.33061"
                           xFract="0.75007227"
                           y3="2.15407"
                           yFract="0.25522156"
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                           zFract="0.18475878"/>
                     <atom elementType="O"
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                           xFract="0.79980806"
                           y3="2.39881"
                           yFract="0.28421919"
                           z3="9.17165"
                           zFract="0.41276553"/>
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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="0.02008"
                           xFract="0.00237915"
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                           yFract="0.73621327"
                           z3="6.43227"
                           zFract="0.2894811"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.0442"
                           xFract="0.24220379"
                           y3="4.07572"
                           yFract="0.48290521"
                           z3="6.0868"
                           zFract="0.27393339"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
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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="0.01920379"
                           y3="4.6200"
                           yFract="0.54739336"
                           z3="10.14311"
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                           xFract="0.25948104"
                           y3="4.3700"
                           yFract="0.51777251"
                           z3="8.74637"
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                           xFract="0.00321209"
                           y3="4.16415"
                           yFract="0.4933827"
                           z3="6.22615"
                           zFract="0.28020477"/>
                     <atom elementType="Ni"
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                           x3="4.31023"
                           xFract="0.51069076"
                           y3="6.34109"
                           yFract="0.75131398"
                           z3="8.45098"
                           zFract="0.38033213"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0151"
                           xFract="0.0017891"
                           y3="-0.00651"
                           yFract="-0.00077133"
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                           zFract="0.28717507"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7491173"
                           y3="4.18376"
                           yFract="0.49570616"
                           z3="4.22778"
                           zFract="0.19026913"/>
                     <atom elementType="Ni"
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                           x3="6.31555"
                           xFract="0.74828791"
                           y3="8.42383"
                           yFract="0.99808412"
                           z3="4.20172"
                           zFract="0.18909631"/>
                     <atom elementType="Ni"
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                           x3="4.16234"
                           xFract="0.49316825"
                           y3="4.15278"
                           yFract="0.49203555"
                           z3="6.32957"
                           zFract="0.28485914"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="8.42852"
                           xFract="0.99863981"
                           y3="6.32599"
                           yFract="0.74952488"
                           z3="4.24941"
                           zFract="0.19124257"/>
                     <atom elementType="Mg"
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                           x3="4.2159"
                           xFract="0.49951422"
                           y3="6.29498"
                           yFract="0.74585071"
                           z3="4.23438"
                           zFract="0.19056616"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           xFract="0.99445498"
                           y3="2.07219"
                           yFract="0.24552014"
                           z3="4.2277"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.48065877"
                           y3="2.04125"
                           yFract="0.24185427"
                           z3="8.53775"
                           zFract="0.38423717"/>
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                           xFract="0.5000"
                           y3="4.2200"
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                           z3="2.10979"
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                           xFract="0.24809597"
                           y3="0.00491"
                           yFract="0.00058175"
                           z3="4.25272"
                           zFract="0.19139154"/>
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                           y3="2.15812"
                           yFract="0.25570142"
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                           xFract="0.7455782"
                           y3="2.05973"
                           yFract="0.24404384"
                           z3="6.39287"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24959005"
                           y3="4.17406"
                           yFract="0.49455687"
                           z3="4.13769"
                           zFract="0.18621467"/>
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                           x3="2.11758"
                           xFract="0.2508981"
                           y3="6.25132"
                           yFract="0.74067773"
                           z3="6.43044"
                           zFract="0.28939874"/>
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                           xFract="0.72162559"
                           y3="0.60914"
                           yFract="0.07217299"
                           z3="8.69112"
                           zFract="0.39113951"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50050118"
                           y3="-0.0098"
                           yFract="-0.00116114"
                           z3="6.36043"
                           zFract="0.28624797"/>
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                           xFract="0.25566588"
                           y3="0.02235"
                           yFract="0.0026481"
                           z3="8.50412"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00548104"
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                     <bond atomRefs2="a15 a66" order="S"/>
                     <bond atomRefs2="a15 a69" order="S"/>
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                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a19 a43" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
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                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a58" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.16234"
                           xFract="0.0192346"
                           y3="4.63158"
                           yFract="0.5487654"
                           z3="10.16101"
                           zFract="0.45729118"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.19356"
                           xFract="0.25990047"
                           y3="4.3804"
                           yFract="0.51900474"
                           z3="8.75114"
                           zFract="0.39384068"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02727"
                           xFract="0.00323104"
                           y3="4.16351"
                           yFract="0.49330687"
                           z3="6.22618"
                           zFract="0.28020612"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.3134"
                           xFract="0.51106635"
                           y3="6.34489"
                           yFract="0.75176422"
                           z3="8.44981"
                           zFract="0.38027948"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01481"
                           xFract="0.00175474"
                           y3="-0.00691"
                           yFract="-0.00081872"
                           z3="6.37974"
                           zFract="0.28711701"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32291"
                           xFract="0.74915995"
                           y3="4.18339"
                           yFract="0.49566232"
                           z3="4.22803"
                           zFract="0.19028038"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.31657"
                           xFract="0.74840877"
                           y3="8.42387"
                           yFract="0.99808886"
                           z3="4.20316"
                           zFract="0.18916112"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.16448"
                           xFract="0.4934218"
                           y3="4.15052"
                           yFract="0.49176777"
                           z3="6.33254"
                           zFract="0.2849928"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42849"
                           xFract="0.99863626"
                           y3="6.32601"
                           yFract="0.74952725"
                           z3="4.25156"
                           zFract="0.19133933"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21541"
                           xFract="0.49945616"
                           y3="6.2944"
                           yFract="0.74578199"
                           z3="4.23484"
                           zFract="0.19058686"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39285"
                           xFract="0.99441351"
                           y3="2.07102"
                           yFract="0.24538152"
                           z3="4.22846"
                           zFract="0.19029973"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="4.03616"
                           xFract="0.47821801"
                           y3="2.03635"
                           yFract="0.2412737"
                           z3="8.53417"
                           zFract="0.38407606"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09261"
                           xFract="0.24793957"
                           y3="0.00476"
                           yFract="0.00056398"
                           z3="4.25359"
                           zFract="0.19143069"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.08903"
                           xFract="0.2475154"
                           y3="2.15443"
                           yFract="0.25526422"
                           z3="6.44031"
                           zFract="0.28984293"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29017"
                           xFract="0.74528081"
                           y3="2.0578"
                           yFract="0.24381517"
                           z3="6.39294"
                           zFract="0.28771107"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10537"
                           xFract="0.24945142"
                           y3="4.17315"
                           yFract="0.49444905"
                           z3="4.13709"
                           zFract="0.18618767"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11718"
                           xFract="0.25085071"
                           y3="6.25015"
                           yFract="0.7405391"
                           z3="6.43457"
                           zFract="0.28958461"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06786"
                           xFract="0.71894076"
                           y3="0.65924"
                           yFract="0.078109"
                           z3="8.69643"
                           zFract="0.39137849"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22399"
                           xFract="0.50047275"
                           y3="-0.01144"
                           yFract="-0.00135545"
                           z3="6.35726"
                           zFract="0.28610531"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.15792"
                           xFract="0.25567773"
                           y3="0.00774"
                           yFract="0.00091706"
                           z3="8.50416"
                           zFract="0.38272547"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.05572"
                           xFract="0.0066019"
                           y3="2.06493"
                           yFract="0.24465995"
                           z3="8.57257"
                           zFract="0.38580423"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.15688"
                           xFract="0.72948815"
                           y3="4.09571"
                           yFract="0.4852737"
                           z3="8.55151"
                           zFract="0.38485644"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.10563"
                           xFract="0.9603827"
                           y3="6.56137"
                           yFract="0.77741351"
                           z3="8.55107"
                           zFract="0.38483663"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18125"
                           xFract="0.49540877"
                           y3="2.10023"
                           yFract="0.24884242"
                           z3="4.20099"
                           zFract="0.18906346"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33209"
                           xFract="0.75024763"
                           y3="6.2821"
                           yFract="0.74432464"
                           z3="6.39684"
                           zFract="0.28788659"/>
                     <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="8.31129"
                           xFract="0.98475"
                           y3="2.10225"
                           yFract="0.24908175"
                           z3="6.35024"
                           zFract="0.28578938"/>
                     <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="2.09269"
                           xFract="0.24794905"
                           y3="0.16918"
                           yFract="0.02004502"
                           z3="6.38122"
                           zFract="0.28718362"/>
                     <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="8.25924"
                           xFract="0.97858294"
                           y3="8.41465"
                           yFract="0.99699645"
                           z3="4.2832"
                           zFract="0.19276328"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.20732"
                           xFract="0.02456398"
                           y3="-0.02349"
                           yFract="-0.00278318"
                           z3="8.51679"
                           zFract="0.38329388"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24183531"
                           y3="2.03879"
                           yFract="0.2415628"
                           z3="4.12253"
                           zFract="0.1855324"/>
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                           xFract="0.22318009"
                           y3="2.51588"
                           yFract="0.29809005"
                           z3="8.77636"
                           zFract="0.3949757"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50612796"
                           y3="2.14643"
                           yFract="0.25431635"
                           z3="6.26953"
                           zFract="0.28215707"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75070616"
                           y3="8.42324"
                           yFract="0.99801422"
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                           zFract="0.27934473"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.51756754"
                           y3="8.37073"
                           yFract="0.99179265"
                           z3="4.21404"
                           zFract="0.18965077"/>
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                           xFract="0.49092773"
                           y3="0.06607"
                           yFract="0.0078282"
                           z3="8.53762"
                           zFract="0.38423132"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="6.33008"
                           xFract="0.75000948"
                           y3="2.15281"
                           yFract="0.25507227"
                           z3="4.10537"
                           zFract="0.18476013"/>
                     <atom elementType="O"
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                           x3="6.76033"
                           xFract="0.80098697"
                           y3="2.40716"
                           yFract="0.28520853"
                           z3="9.20324"
                           zFract="0.41418722"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01732"
                           xFract="0.00205213"
                           y3="6.21529"
                           yFract="0.73640877"
                           z3="6.43475"
                           zFract="0.28959271"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.90">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.64207"
                           yFract="0.55000829"
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                     <atom elementType="Ni"
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                           xFract="0.51124289"
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                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="4.18343"
                           yFract="0.49566706"
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                           yFract="0.99810071"
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                           xFract="0.49375948"
                           y3="4.14899"
                           yFract="0.49158649"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.32609"
                           yFract="0.74953673"
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                           y3="6.29394"
                           yFract="0.74572749"
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                           z3="0.0000"
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                           y3="2.07007"
                           yFract="0.24526896"
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                           zFract="0.0000"/>
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                           y3="2.05598"
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           y3="4.17239"
                           yFract="0.494359"
                           z3="4.13578"
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                           xFract="0.25080095"
                           y3="6.24909"
                           yFract="0.74041351"
                           z3="6.43805"
                           zFract="0.28974122"/>
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                           xFract="0.71621209"
                           y3="0.70673"
                           yFract="0.08373578"
                           z3="8.70237"
                           zFract="0.39164581"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           yFract="0.7500"
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                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a58" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
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                     <bond atomRefs2="a28 a64" order="S"/>
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                     <bond atomRefs2="a29 a63" order="S"/>
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                     <bond atomRefs2="a31 a69" order="S"/>
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                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.19662"
                           xFract="0.02329621"
                           y3="4.70497"
                           yFract="0.5574609"
                           z3="10.16672"
                           zFract="0.45754815"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.22068"
                           xFract="0.26311374"
                           y3="4.45355"
                           yFract="0.5276718"
                           z3="8.78343"
                           zFract="0.39529388"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03177"
                           xFract="0.00376422"
                           y3="4.16564"
                           yFract="0.49355924"
                           z3="6.22494"
                           zFract="0.28015032"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.32384"
                           xFract="0.51230332"
                           y3="6.36854"
                           yFract="0.75456635"
                           z3="8.43377"
                           zFract="0.37955761"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01391"
                           xFract="0.0016481"
                           y3="-0.01281"
                           yFract="-0.00151777"
                           z3="6.3665"
                           zFract="0.28652115"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32488"
                           xFract="0.74939336"
                           y3="4.18365"
                           yFract="0.49569313"
                           z3="4.22911"
                           zFract="0.19032898"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32818"
                           xFract="0.74978436"
                           y3="8.42452"
                           yFract="0.99816588"
                           z3="4.21215"
                           zFract="0.18956571"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.1844"
                           xFract="0.49578199"
                           y3="4.13982"
                           yFract="0.4905"
                           z3="6.35671"
                           zFract="0.28608056"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42916"
                           xFract="0.99871564"
                           y3="6.32656"
                           yFract="0.74959242"
                           z3="4.26737"
                           zFract="0.19205086"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21424"
                           xFract="0.49931754"
                           y3="6.29116"
                           yFract="0.7453981"
                           z3="4.23388"
                           zFract="0.19054365"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.38995"
                           xFract="0.99406991"
                           y3="2.06434"
                           yFract="0.24459005"
                           z3="4.24121"
                           zFract="0.19087354"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.89374"
                           xFract="0.4613436"
                           y3="2.00585"
                           yFract="0.23765995"
                           z3="8.5276"
                           zFract="0.38378038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08346"
                           xFract="0.24685545"
                           y3="0.00248"
                           yFract="0.00029384"
                           z3="4.25426"
                           zFract="0.19146085"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.08307"
                           xFract="0.24680924"
                           y3="2.12829"
                           yFract="0.25216706"
                           z3="6.44487"
                           zFract="0.29004815"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.27039"
                           xFract="0.7429372"
                           y3="2.04506"
                           yFract="0.24230569"
                           z3="6.38406"
                           zFract="0.28731143"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09466"
                           xFract="0.24818246"
                           y3="4.16783"
                           yFract="0.49381872"
                           z3="4.12793"
                           zFract="0.18577543"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11423"
                           xFract="0.25050118"
                           y3="6.24277"
                           yFract="0.73966469"
                           z3="6.45896"
                           zFract="0.29068227"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.90668"
                           xFract="0.6998436"
                           y3="0.99164"
                           yFract="0.11749289"
                           z3="8.73795"
                           zFract="0.39324707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22048"
                           xFract="0.50005687"
                           y3="-0.01676"
                           yFract="-0.00198578"
                           z3="6.33413"
                           zFract="0.28506436"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.15792"
                           xFract="0.25567773"
                           y3="-0.10322"
                           yFract="-0.01222986"
                           z3="8.50673"
                           zFract="0.38284113"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.11682"
                           xFract="0.01384123"
                           y3="2.06342"
                           yFract="0.24448104"
                           z3="8.60767"
                           zFract="0.38738389"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.12113"
                           xFract="0.72525237"
                           y3="4.05194"
                           yFract="0.48008768"
                           z3="8.56657"
                           zFract="0.3855342"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.06376"
                           xFract="0.9554218"
                           y3="6.63285"
                           yFract="0.7858827"
                           z3="8.57519"
                           zFract="0.38592214"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18709"
                           xFract="0.49610071"
                           y3="2.09217"
                           yFract="0.24788744"
                           z3="4.19767"
                           zFract="0.18891404"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32255"
                           xFract="0.7491173"
                           y3="6.25795"
                           yFract="0.74146327"
                           z3="6.37573"
                           zFract="0.28693654"/>
                     <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="8.33183"
                           xFract="0.98718365"
                           y3="2.11557"
                           yFract="0.25065995"
                           z3="6.37718"
                           zFract="0.2870018"/>
                     <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="2.09771"
                           xFract="0.24854384"
                           y3="0.1708"
                           yFract="0.02023697"
                           z3="6.36223"
                           zFract="0.28632898"/>
                     <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="8.26328"
                           xFract="0.97906161"
                           y3="8.4158"
                           yFract="0.9971327"
                           z3="4.29693"
                           zFract="0.19338119"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.2397"
                           xFract="0.02840047"
                           y3="0.00478"
                           yFract="0.00056635"
                           z3="8.50964"
                           zFract="0.3829721"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24150711"
                           y3="2.03928"
                           yFract="0.24162085"
                           z3="4.11941"
                           zFract="0.18539199"/>
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                           xFract="0.2357346"
                           y3="2.60062"
                           yFract="0.30813033"
                           z3="8.81647"
                           zFract="0.39678083"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.2794"
                           xFract="0.50703791"
                           y3="2.1235"
                           yFract="0.25159953"
                           z3="6.23086"
                           zFract="0.28041674"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.34828"
                           xFract="0.75216588"
                           y3="8.4197"
                           yFract="0.99759479"
                           z3="6.2168"
                           zFract="0.27978398"/>
                     <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"
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                           x3="4.36439"
                           xFract="0.51710782"
                           y3="8.36211"
                           yFract="0.99077133"
                           z3="4.21721"
                           zFract="0.18979343"/>
                     <atom elementType="O"
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                           x3="4.17661"
                           xFract="0.494859"
                           y3="-0.00781"
                           yFract="-0.00092536"
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                           zFract="0.38288659"/>
                     <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="6.33076"
                           xFract="0.75009005"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a32 a46" order="S"/>
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
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                     <bond atomRefs2="a41 a75" 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.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.21122"
                           xFract="0.02502607"
                           y3="4.71857"
                           yFract="0.55907227"
                           z3="10.18671"
                           zFract="0.45844779"/>
                     <atom elementType="Ni"
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                           x3="2.20458"
                           xFract="0.26120616"
                           y3="4.46179"
                           yFract="0.5286481"
                           z3="8.80839"
                           zFract="0.39641719"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03508"
                           xFract="0.0041564"
                           y3="4.17448"
                           yFract="0.49460664"
                           z3="6.23208"
                           zFract="0.28047165"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.3526"
                           xFract="0.5157109"
                           y3="6.35624"
                           yFract="0.753109"
                           z3="8.42578"
                           zFract="0.37919802"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01309"
                           xFract="0.00155095"
                           y3="-0.01534"
                           yFract="-0.00181754"
                           z3="6.36772"
                           zFract="0.28657606"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3230"
                           xFract="0.74917062"
                           y3="4.17769"
                           yFract="0.49498697"
                           z3="4.22659"
                           zFract="0.19021557"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3224"
                           xFract="0.74909953"
                           y3="8.42218"
                           yFract="0.99788863"
                           z3="4.21377"
                           zFract="0.18963861"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18099"
                           xFract="0.49537796"
                           y3="4.13998"
                           yFract="0.49051896"
                           z3="6.33953"
                           zFract="0.28530738"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43268"
                           xFract="0.9991327"
                           y3="6.32511"
                           yFract="0.74942062"
                           z3="4.27043"
                           zFract="0.19218857"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21177"
                           xFract="0.49902488"
                           y3="6.28497"
                           yFract="0.74466469"
                           z3="4.22833"
                           zFract="0.19029388"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39122"
                           xFract="0.99422038"
                           y3="2.06712"
                           yFract="0.24491943"
                           z3="4.24883"
                           zFract="0.19121647"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78235"
                           xFract="0.44814573"
                           y3="2.02932"
                           yFract="0.24044076"
                           z3="8.53475"
                           zFract="0.38410216"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0827"
                           xFract="0.2467654"
                           y3="-0.00208"
                           yFract="-0.00024645"
                           z3="4.24623"
                           zFract="0.19109946"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.08797"
                           xFract="0.24738981"
                           y3="2.1414"
                           yFract="0.25372038"
                           z3="6.43114"
                           zFract="0.28943024"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28107"
                           xFract="0.74420261"
                           y3="2.03343"
                           yFract="0.24092773"
                           z3="6.37329"
                           zFract="0.28682673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09456"
                           xFract="0.24817062"
                           y3="4.16731"
                           yFract="0.49375711"
                           z3="4.13034"
                           zFract="0.18588389"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11031"
                           xFract="0.25003673"
                           y3="6.23533"
                           yFract="0.73878318"
                           z3="6.45943"
                           zFract="0.29070342"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.79941"
                           xFract="0.68713389"
                           y3="1.08145"
                           yFract="0.12813389"
                           z3="8.76858"
                           zFract="0.39462556"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22454"
                           xFract="0.50053791"
                           y3="-0.01799"
                           yFract="-0.00213152"
                           z3="6.32309"
                           zFract="0.28456751"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.17882"
                           xFract="0.25815403"
                           y3="-0.17195"
                           yFract="-0.02037322"
                           z3="8.5008"
                           zFract="0.38257426"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.13643"
                           xFract="0.01616469"
                           y3="2.06875"
                           yFract="0.24511256"
                           z3="8.62977"
                           zFract="0.38837849"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.10918"
                           xFract="0.72383649"
                           y3="4.03836"
                           yFract="0.47847867"
                           z3="8.57619"
                           zFract="0.38596715"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.05215"
                           xFract="0.95404621"
                           y3="6.64294"
                           yFract="0.7870782"
                           z3="8.58947"
                           zFract="0.38656481"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18793"
                           xFract="0.49620024"
                           y3="2.09228"
                           yFract="0.24790047"
                           z3="4.18494"
                           zFract="0.18834113"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3259"
                           xFract="0.74951422"
                           y3="6.25201"
                           yFract="0.74075948"
                           z3="6.37743"
                           zFract="0.28701305"/>
                     <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="8.33591"
                           xFract="0.98766706"
                           y3="2.1236"
                           yFract="0.25161137"
                           z3="6.40975"
                           zFract="0.2884676"/>
                     <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="2.10246"
                           xFract="0.24910664"
                           y3="0.15497"
                           yFract="0.01836137"
                           z3="6.35273"
                           zFract="0.28590144"/>
                     <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="8.27005"
                           xFract="0.97986374"
                           y3="8.41727"
                           yFract="0.99730687"
                           z3="4.30033"
                           zFract="0.1935342"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.25538"
                           xFract="0.03025829"
                           y3="0.02897"
                           yFract="0.00343246"
                           z3="8.50838"
                           zFract="0.38291539"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a50"
                           x3="2.03387"
                           xFract="0.24097986"
                           y3="2.04168"
                           yFract="0.24190521"
                           z3="4.11955"
                           zFract="0.18539829"/>
                     <atom elementType="O"
                           id="a51"
                           x3="2.00494"
                           xFract="0.23755213"
                           y3="2.63353"
                           yFract="0.31202962"
                           z3="8.83938"
                           zFract="0.39781188"/>
                     <atom elementType="O"
                           id="a52"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="4.2748"
                           xFract="0.50649289"
                           y3="2.12062"
                           yFract="0.25125829"
                           z3="6.2283"
                           zFract="0.28030153"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.21095"
                           xFract="0.02499408"
                           y3="4.71259"
                           yFract="0.55836374"
                           z3="10.17727"
                           zFract="0.45802295"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.20911"
                           xFract="0.26174289"
                           y3="4.4679"
                           yFract="0.52937204"
                           z3="8.8030"
                           zFract="0.39617462"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0335"
                           xFract="0.00396919"
                           y3="4.17495"
                           yFract="0.49466232"
                           z3="6.23438"
                           zFract="0.28057516"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.3499"
                           xFract="0.515391"
                           y3="6.34425"
                           yFract="0.75168839"
                           z3="8.42727"
                           zFract="0.37926508"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01436"
                           xFract="0.00170142"
                           y3="-0.01322"
                           yFract="-0.00156635"
                           z3="6.37315"
                           zFract="0.28682043"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32398"
                           xFract="0.74928673"
                           y3="4.17709"
                           yFract="0.49491588"
                           z3="4.22624"
                           zFract="0.19019982"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32369"
                           xFract="0.74925237"
                           y3="8.42107"
                           yFract="0.99775711"
                           z3="4.21146"
                           zFract="0.18953465"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.17762"
                           xFract="0.49497867"
                           y3="4.14207"
                           yFract="0.49076659"
                           z3="6.33376"
                           zFract="0.2850477"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43252"
                           xFract="0.99911374"
                           y3="6.32505"
                           yFract="0.74941351"
                           z3="4.26723"
                           zFract="0.19204455"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2121"
                           xFract="0.49906398"
                           y3="6.28439"
                           yFract="0.74459597"
                           z3="4.22755"
                           zFract="0.19025878"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39254"
                           xFract="0.99437678"
                           y3="2.06884"
                           yFract="0.24512322"
                           z3="4.24805"
                           zFract="0.19118137"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7801"
                           xFract="0.44787915"
                           y3="2.03631"
                           yFract="0.24126896"
                           z3="8.53502"
                           zFract="0.38411431"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08435"
                           xFract="0.2469609"
                           y3="-0.00205"
                           yFract="-0.00024289"
                           z3="4.24488"
                           zFract="0.1910387"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.08992"
                           xFract="0.24762085"
                           y3="2.14237"
                           yFract="0.25383531"
                           z3="6.4260"
                           zFract="0.28919892"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.28646"
                           xFract="0.74484123"
                           y3="2.03348"
                           yFract="0.24093365"
                           z3="6.3752"
                           zFract="0.28691269"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09643"
                           xFract="0.24839218"
                           y3="4.16835"
                           yFract="0.49388033"
                           z3="4.13126"
                           zFract="0.18592529"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11026"
                           xFract="0.25003081"
                           y3="6.23549"
                           yFract="0.73880213"
                           z3="6.45492"
                           zFract="0.29050045"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.81682"
                           xFract="0.68919668"
                           y3="1.04778"
                           yFract="0.12414455"
                           z3="8.77848"
                           zFract="0.39507111"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.22656"
                           xFract="0.50077725"
                           y3="-0.01716"
                           yFract="-0.00203318"
                           z3="6.32598"
                           zFract="0.28469757"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.18082"
                           xFract="0.258391"
                           y3="-0.1641"
                           yFract="-0.01944313"
                           z3="8.4979"
                           zFract="0.38244374"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.13005"
                           xFract="0.01540877"
                           y3="2.06822"
                           yFract="0.24504976"
                           z3="8.62844"
                           zFract="0.38831863"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.1150"
                           xFract="0.72452607"
                           y3="4.04001"
                           yFract="0.47867417"
                           z3="8.57745"
                           zFract="0.38602385"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.05475"
                           xFract="0.95435427"
                           y3="6.63759"
                           yFract="0.78644431"
                           z3="8.58787"
                           zFract="0.3864928"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18703"
                           xFract="0.4960936"
                           y3="2.09351"
                           yFract="0.24804621"
                           z3="4.18398"
                           zFract="0.18829793"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.32863"
                           xFract="0.74983768"
                           y3="6.25466"
                           yFract="0.74107346"
                           z3="6.38101"
                           zFract="0.28717417"/>
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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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                           x3="8.33534"
                           xFract="0.98759953"
                           y3="2.12279"
                           yFract="0.2515154"
                           z3="6.41095"
                           zFract="0.2885216"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a45"
                           x3="2.10188"
                           xFract="0.24903791"
                           y3="0.15386"
                           yFract="0.01822986"
                           z3="6.3535"
                           zFract="0.28593609"/>
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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="0.97971801"
                           y3="8.41732"
                           yFract="0.9973128"
                           z3="4.29749"
                           zFract="0.19340639"/>
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                           xFract="0.03010308"
                           y3="0.0248"
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                           yFract="0.2500"
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                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a50" 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.98">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.02579028"
                           y3="4.71438"
                           yFract="0.55857583"
                           z3="10.17129"
                           zFract="0.45775383"/>
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                           x3="2.21226"
                           xFract="0.26211611"
                           y3="4.48409"
                           yFract="0.53129028"
                           z3="8.80592"
                           zFract="0.39630603"/>
                     <atom elementType="Ni"
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                           x3="0.03275"
                           xFract="0.00388033"
                           y3="4.17845"
                           yFract="0.49507701"
                           z3="6.23952"
                           zFract="0.28080648"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.35591"
                           xFract="0.51610308"
                           y3="6.32635"
                           yFract="0.74956754"
                           z3="8.4256"
                           zFract="0.37918992"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01573"
                           xFract="0.00186374"
                           y3="-0.01162"
                           yFract="-0.00137678"
                           z3="6.37974"
                           zFract="0.28711701"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32486"
                           xFract="0.749391"
                           y3="4.17449"
                           yFract="0.49460782"
                           z3="4.2251"
                           zFract="0.19014851"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.32451"
                           xFract="0.74934953"
                           y3="8.41894"
                           yFract="0.99750474"
                           z3="4.20956"
                           zFract="0.18944914"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.1736"
                           xFract="0.49450237"
                           y3="4.1441"
                           yFract="0.49100711"
                           z3="6.32266"
                           zFract="0.28454815"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43345"
                           xFract="0.99922393"
                           y3="6.32458"
                           yFract="0.74935782"
                           z3="4.26512"
                           zFract="0.19194959"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2117"
                           xFract="0.49901659"
                           y3="6.28148"
                           yFract="0.74425118"
                           z3="4.22473"
                           zFract="0.19013186"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39445"
                           xFract="0.99460308"
                           y3="2.07146"
                           yFract="0.24543365"
                           z3="4.2503"
                           zFract="0.19128263"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73221"
                           xFract="0.44220498"
                           y3="2.05048"
                           yFract="0.24294787"
                           z3="8.53708"
                           zFract="0.38420702"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08561"
                           xFract="0.24711019"
                           y3="-0.00357"
                           yFract="-0.00042299"
                           z3="4.24067"
                           zFract="0.19084923"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.09356"
                           xFract="0.24805213"
                           y3="2.14569"
                           yFract="0.25422867"
                           z3="6.41532"
                           zFract="0.28871827"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29539"
                           xFract="0.74589929"
                           y3="2.02901"
                           yFract="0.24040403"
                           z3="6.37378"
                           zFract="0.28684878"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09808"
                           xFract="0.24858768"
                           y3="4.16917"
                           yFract="0.49397749"
                           z3="4.13253"
                           zFract="0.18598245"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10877"
                           xFract="0.24985427"
                           y3="6.23286"
                           yFract="0.73849052"
                           z3="6.45092"
                           zFract="0.29032043"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.7949"
                           xFract="0.68659953"
                           y3="1.05574"
                           yFract="0.12508768"
                           z3="8.80416"
                           zFract="0.39622682"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23022"
                           xFract="0.5012109"
                           y3="-0.01684"
                           yFract="-0.00199526"
                           z3="6.32469"
                           zFract="0.28463951"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.18986"
                           xFract="0.25946209"
                           y3="-0.18311"
                           yFract="-0.0216955"
                           z3="8.49243"
                           zFract="0.38219757"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           xFract="0.01566469"
                           y3="2.06904"
                           yFract="0.24514692"
                           z3="8.63609"
                           zFract="0.38866292"/>
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                           xFract="0.7246872"
                           y3="4.03473"
                           yFract="0.47804858"
                           z3="8.58321"
                           zFract="0.38628308"/>
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                           x3="8.05148"
                           xFract="0.95396682"
                           y3="6.63898"
                           yFract="0.786609"
                           z3="8.59195"
                           zFract="0.38667642"/>
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                           x3="4.18654"
                           xFract="0.49603555"
                           y3="2.09457"
                           yFract="0.2481718"
                           z3="4.17856"
                           zFract="0.18805401"/>
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                           id="a41"
                           x3="6.33257"
                           xFract="0.7503045"
                           y3="6.25453"
                           yFract="0.74105806"
                           z3="6.3847"
                           zFract="0.28734023"/>
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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="8.33739"
                           xFract="0.98784242"
                           y3="2.12519"
                           yFract="0.25179976"
                           z3="6.42457"
                           zFract="0.28913456"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.10295"
                           xFract="0.24916469"
                           y3="0.14768"
                           yFract="0.01749763"
                           z3="6.35016"
                           zFract="0.28578578"/>
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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="8.26958"
                           xFract="0.97980806"
                           y3="8.41792"
                           yFract="0.99738389"
                           z3="4.29579"
                           zFract="0.19332988"/>
                     <atom elementType="O"
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                           x3="0.25959"
                           xFract="0.03075711"
                           y3="0.02881"
                           yFract="0.00341351"
                           z3="8.51034"
                           zFract="0.3830036"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
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                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" 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.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.2194"
                           xFract="0.02599526"
                           y3="4.70784"
                           yFract="0.55780095"
                           z3="10.19395"
                           zFract="0.45877363"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.2115"
                           xFract="0.26202607"
                           y3="4.49814"
                           yFract="0.53295498"
                           z3="8.81049"
                           zFract="0.3965117"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03128"
                           xFract="0.00370616"
                           y3="4.18189"
                           yFract="0.4954846"
                           z3="6.2452"
                           zFract="0.28106211"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.36102"
                           xFract="0.51670853"
                           y3="6.3056"
                           yFract="0.747109"
                           z3="8.42371"
                           zFract="0.37910486"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01779"
                           xFract="0.00210782"
                           y3="-0.00893"
                           yFract="-0.00105806"
                           z3="6.38812"
                           zFract="0.28749415"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32624"
                           xFract="0.7495545"
                           y3="4.17232"
                           yFract="0.49435071"
                           z3="4.22415"
                           zFract="0.19010576"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3268"
                           xFract="0.74962085"
                           y3="8.41655"
                           yFract="0.99722156"
                           z3="4.2062"
                           zFract="0.18929793"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.17026"
                           xFract="0.49410664"
                           y3="4.1473"
                           yFract="0.49138626"
                           z3="6.31245"
                           zFract="0.28408866"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43407"
                           xFract="0.99929739"
                           y3="6.32437"
                           yFract="0.74933294"
                           z3="4.26196"
                           zFract="0.19180738"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21206"
                           xFract="0.49905924"
                           y3="6.27886"
                           yFract="0.74394076"
                           z3="4.22162"
                           zFract="0.1899919"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39682"
                           xFract="0.99488389"
                           y3="2.07449"
                           yFract="0.24579265"
                           z3="4.25287"
                           zFract="0.19139829"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67914"
                           xFract="0.43591706"
                           y3="2.06516"
                           yFract="0.2446872"
                           z3="8.53889"
                           zFract="0.38428848"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08739"
                           xFract="0.24732109"
                           y3="-0.00519"
                           yFract="-0.00061493"
                           z3="4.23598"
                           zFract="0.19063816"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.09781"
                           xFract="0.24855569"
                           y3="2.1467"
                           yFract="0.25434834"
                           z3="6.40184"
                           zFract="0.28811161"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3046"
                           xFract="0.74699052"
                           y3="2.02503"
                           yFract="0.23993246"
                           z3="6.37397"
                           zFract="0.28685734"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09979"
                           xFract="0.24879028"
                           y3="4.17051"
                           yFract="0.49413626"
                           z3="4.13309"
                           zFract="0.18600765"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10707"
                           xFract="0.24965284"
                           y3="6.23044"
                           yFract="0.73820379"
                           z3="6.44476"
                           zFract="0.2900432"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.77409"
                           xFract="0.68413389"
                           y3="1.06365"
                           yFract="0.12602488"
                           z3="8.83852"
                           zFract="0.39777318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23541"
                           xFract="0.50182583"
                           y3="-0.01583"
                           yFract="-0.00187559"
                           z3="6.32448"
                           zFract="0.28463006"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.20055"
                           xFract="0.26072867"
                           y3="-0.19883"
                           yFract="-0.02355806"
                           z3="8.48534"
                           zFract="0.38187849"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.13125"
                           xFract="0.01555095"
                           y3="2.06793"
                           yFract="0.2450154"
                           z3="8.64353"
                           zFract="0.38899775"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.12005"
                           xFract="0.72512441"
                           y3="4.03013"
                           yFract="0.47750355"
                           z3="8.58958"
                           zFract="0.38656976"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.05027"
                           xFract="0.95382346"
                           y3="6.64001"
                           yFract="0.78673104"
                           z3="8.5972"
                           zFract="0.38691269"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.18656"
                           xFract="0.49603791"
                           y3="2.0954"
                           yFract="0.24827014"
                           z3="4.17401"
                           zFract="0.18784923"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33678"
                           xFract="0.75080332"
                           y3="6.25518"
                           yFract="0.74113507"
                           z3="6.38915"
                           zFract="0.2875405"/>
                     <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="8.34092"
                           xFract="0.98826066"
                           y3="2.12802"
                           yFract="0.25213507"
                           z3="6.43838"
                           zFract="0.28975608"/>
                     <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="2.10411"
                           xFract="0.24930213"
                           y3="0.14149"
                           yFract="0.01676422"
                           z3="6.34598"
                           zFract="0.28559766"/>
                     <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="8.27028"
                           xFract="0.979891"
                           y3="8.41874"
                           yFract="0.99748104"
                           z3="4.29367"
                           zFract="0.19323447"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.26669"
                           xFract="0.03159834"
                           y3="0.02946"
                           yFract="0.00349052"
                           z3="8.5114"
                           zFract="0.38305131"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24066351"
                           y3="2.04356"
                           yFract="0.24212796"
                           z3="4.12031"
                           zFract="0.18543249"/>
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                           xFract="0.22678673"
                           y3="2.66122"
                           yFract="0.31531043"
                           z3="8.87874"
                           zFract="0.39958326"/>
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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="0.5051872"
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                           yFract="0.25264692"
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                           zFract="0.28123807"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           y3="8.42547"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a37 a51" order="S"/>
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                     <bond atomRefs2="a38 a61" order="S"/>
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                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a40 a60" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.22042"
                           xFract="0.02611611"
                           y3="4.70655"
                           yFract="0.5576481"
                           z3="10.19379"
                           zFract="0.45876643"/>
                     <atom elementType="Ni"
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                           x3="2.20948"
                           xFract="0.26178673"
                           y3="4.49777"
                           yFract="0.53291114"
                           z3="8.81155"
                           zFract="0.39655941"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03083"
                           xFract="0.00365284"
                           y3="4.18204"
                           yFract="0.49550237"
                           z3="6.24572"
                           zFract="0.28108551"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.36106"
                           xFract="0.51671327"
                           y3="6.30354"
                           yFract="0.74686493"
                           z3="8.42328"
                           zFract="0.37908551"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.01823"
                           xFract="0.00215995"
                           y3="-0.00825"
                           yFract="-0.00097749"
                           z3="6.38926"
                           zFract="0.28754545"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32656"
                           xFract="0.74959242"
                           y3="4.17254"
                           yFract="0.49437678"
                           z3="4.22429"
                           zFract="0.19011206"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3277"
                           xFract="0.74972749"
                           y3="8.41637"
                           yFract="0.99720024"
                           z3="4.20513"
                           zFract="0.18924977"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.17082"
                           xFract="0.49417299"
                           y3="4.14822"
                           yFract="0.49149526"
                           z3="6.31297"
                           zFract="0.28411206"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.4339"
                           xFract="0.99927725"
                           y3="6.32457"
                           yFract="0.74935664"
                           z3="4.26136"
                           zFract="0.19178038"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.21262"
                           xFract="0.49912559"
                           y3="6.2790"
                           yFract="0.74395735"
                           z3="4.22134"
                           zFract="0.1899793"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.3971"
                           xFract="0.99491706"
                           y3="2.07477"
                           yFract="0.24582583"
                           z3="4.25324"
                           zFract="0.19141494"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6727"
                           xFract="0.43515403"
                           y3="2.06571"
                           yFract="0.24475237"
                           z3="8.53879"
                           zFract="0.38428398"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.08774"
                           xFract="0.24736256"
                           y3="-0.00537"
                           yFract="-0.00063626"
                           z3="4.23549"
                           zFract="0.19061611"/>
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                           id="a25"
                           x3="2.0983"
                           xFract="0.24861374"
                           y3="2.14523"
                           yFract="0.25417417"
                           z3="6.39957"
                           zFract="0.28800945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30488"
                           xFract="0.7470237"
                           y3="2.02523"
                           yFract="0.23995616"
                           z3="6.37501"
                           zFract="0.28690414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09978"
                           xFract="0.2487891"
                           y3="4.17087"
                           yFract="0.49417891"
                           z3="4.13262"
                           zFract="0.1859865"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10684"
                           xFract="0.24962559"
                           y3="6.23046"
                           yFract="0.73820616"
                           z3="6.44323"
                           zFract="0.28997435"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.77235"
                           xFract="0.68392773"
                           y3="1.06583"
                           yFract="0.12628318"
                           z3="8.84539"
                           zFract="0.39808236"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23671"
                           xFract="0.50197986"
                           y3="-0.01533"
                           yFract="-0.00181635"
                           z3="6.32503"
                           zFract="0.28465482"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.20229"
                           xFract="0.26093483"
                           y3="-0.19754"
                           yFract="-0.02340521"
                           z3="8.48403"
                           zFract="0.38181953"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.12945"
                           xFract="0.01533768"
                           y3="2.06619"
                           yFract="0.24480924"
                           z3="8.64357"
                           zFract="0.38899955"/>
                     <atom elementType="Zn"
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                           x3="6.12129"
                           xFract="0.72527133"
                           y3="4.03037"
                           yFract="0.47753199"
                           z3="8.59007"
                           zFract="0.38659181"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.05133"
                           xFract="0.95394905"
                           y3="6.64072"
                           yFract="0.78681517"
                           z3="8.59807"
                           zFract="0.38695185"/>
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                           id="a40"
                           x3="4.18702"
                           xFract="0.49609242"
                           y3="2.09517"
                           yFract="0.24824289"
                           z3="4.17455"
                           zFract="0.18787354"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33698"
                           xFract="0.75082701"
                           y3="6.25565"
                           yFract="0.74119076"
                           z3="6.38965"
                           zFract="0.28756301"/>
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                           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"
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                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
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                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a78" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a58" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" 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.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.22961"
                           xFract="0.02720498"
                           y3="4.69493"
                           yFract="0.55627133"
                           z3="10.19242"
                           zFract="0.45870477"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.19134"
                           xFract="0.25963744"
                           y3="4.49444"
                           yFract="0.53251659"
                           z3="8.82104"
                           zFract="0.3969865"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.0267"
                           xFract="0.00316351"
                           y3="4.18333"
                           yFract="0.49565521"
                           z3="6.25038"
                           zFract="0.28129523"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.36136"
                           xFract="0.51674882"
                           y3="6.28494"
                           yFract="0.74466114"
                           z3="8.41946"
                           zFract="0.37891359"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02215"
                           xFract="0.00262441"
                           y3="-0.00216"
                           yFract="-0.00025592"
                           z3="6.39951"
                           zFract="0.28800675"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.32942"
                           xFract="0.74993128"
                           y3="4.17453"
                           yFract="0.49461256"
                           z3="4.22558"
                           zFract="0.19017012"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.33582"
                           xFract="0.75068957"
                           y3="8.41472"
                           yFract="0.99700474"
                           z3="4.19551"
                           zFract="0.18881683"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.17586"
                           xFract="0.49477014"
                           y3="4.15652"
                           yFract="0.49247867"
                           z3="6.31769"
                           zFract="0.28432448"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43241"
                           xFract="0.99910071"
                           y3="6.32636"
                           yFract="0.74956872"
                           z3="4.25598"
                           zFract="0.19153825"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2176"
                           xFract="0.49971564"
                           y3="6.28032"
                           yFract="0.74411374"
                           z3="4.21883"
                           zFract="0.18986634"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39971"
                           xFract="0.9952263"
                           y3="2.07732"
                           yFract="0.24612796"
                           z3="4.25655"
                           zFract="0.19156391"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61469"
                           xFract="0.42828081"
                           y3="2.07073"
                           yFract="0.24534716"
                           z3="8.53786"
                           zFract="0.38424212"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09086"
                           xFract="0.24773223"
                           y3="-0.00694"
                           yFract="-0.00082227"
                           z3="4.23112"
                           zFract="0.19041944"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10272"
                           xFract="0.24913744"
                           y3="2.13197"
                           yFract="0.25260308"
                           z3="6.37913"
                           zFract="0.28708956"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30741"
                           xFract="0.74732346"
                           y3="2.02704"
                           yFract="0.24017062"
                           z3="6.38438"
                           zFract="0.28732583"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09966"
                           xFract="0.24877488"
                           y3="4.17412"
                           yFract="0.49456398"
                           z3="4.12837"
                           zFract="0.18579523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10479"
                           xFract="0.2493827"
                           y3="6.23065"
                           yFract="0.73822867"
                           z3="6.42949"
                           zFract="0.28935599"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.75672"
                           xFract="0.68207583"
                           y3="1.08551"
                           yFract="0.12861493"
                           z3="8.90729"
                           zFract="0.40086814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24841"
                           xFract="0.50336611"
                           y3="-0.01082"
                           yFract="-0.00128199"
                           z3="6.33001"
                           zFract="0.28487894"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.21799"
                           xFract="0.26279502"
                           y3="-0.18593"
                           yFract="-0.02202962"
                           z3="8.4722"
                           zFract="0.38128713"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.11327"
                           xFract="0.01342062"
                           y3="2.05045"
                           yFract="0.24294431"
                           z3="8.64384"
                           zFract="0.3890117"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.13247"
                           xFract="0.72659597"
                           y3="4.03248"
                           yFract="0.47778199"
                           z3="8.59442"
                           zFract="0.38678758"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.06091"
                           xFract="0.95508412"
                           y3="6.64707"
                           yFract="0.78756754"
                           z3="8.60591"
                           zFract="0.38730468"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.19115"
                           xFract="0.49658175"
                           y3="2.09314"
                           yFract="0.24800237"
                           z3="4.17944"
                           zFract="0.18809361"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33884"
                           xFract="0.75104739"
                           y3="6.25986"
                           yFract="0.74168957"
                           z3="6.39417"
                           zFract="0.28776643"/>
                     <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="8.3537"
                           xFract="0.98977488"
                           y3="2.13269"
                           yFract="0.25268839"
                           z3="6.44578"
                           zFract="0.29008911"/>
                     <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="2.10613"
                           xFract="0.24954147"
                           y3="0.13845"
                           yFract="0.01640403"
                           z3="6.3369"
                           zFract="0.28518902"/>
                     <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="8.27207"
                           xFract="0.98010308"
                           y3="8.42066"
                           yFract="0.99770853"
                           z3="4.29149"
                           zFract="0.19313636"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.28288"
                           xFract="0.03351659"
                           y3="0.01113"
                           yFract="0.00131872"
                           z3="8.51393"
                           zFract="0.38316517"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24084479"
                           y3="2.04351"
                           yFract="0.24212204"
                           z3="4.11872"
                           zFract="0.18536094"/>
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                           xFract="0.22363863"
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                           yFract="0.32310545"
                           z3="8.92572"
                           zFract="0.40169757"/>
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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="0.5050936"
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                           yFract="0.25390284"
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                           zFract="0.28179388"/>
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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="0.75400118"
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                           yFract="0.99900711"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.5192737"
                           y3="8.35871"
                           yFract="0.99036848"
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                           xFract="0.50538033"
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                           xFract="0.7500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75220261"
                           y3="2.14224"
                           yFract="0.25381991"
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                           zFract="0.18498605"/>
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                           xFract="0.81242654"
                           y3="2.46386"
                           yFract="0.29192654"
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                           zFract="0.42229928"/>
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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="-0.0008436"
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                           yFract="0.74065166"
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                           zFract="0.29017237"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.05065"
                           xFract="0.24296801"
                           y3="4.08955"
                           yFract="0.48454384"
                           z3="6.08373"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                           x3="8.28898"
                           xFract="0.98210664"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.104">
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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="0.02744668"
                           y3="4.69066"
                           yFract="0.5557654"
                           z3="10.1908"
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                     <atom elementType="Ni"
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                           xFract="0.25954147"
                           y3="4.50624"
                           yFract="0.53391469"
                           z3="8.8207"
                           zFract="0.3969712"/>
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                           x3="0.0265"
                           xFract="0.00313981"
                           y3="4.18365"
                           yFract="0.49569313"
                           z3="6.25042"
                           zFract="0.28129703"/>
                     <atom elementType="Ni"
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                           x3="4.36319"
                           xFract="0.51696564"
                           y3="6.28435"
                           yFract="0.74459123"
                           z3="8.41763"
                           zFract="0.37883123"/>
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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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.02215"
                           xFract="0.00262441"
                           y3="-0.00177"
                           yFract="-0.00020972"
                           z3="6.39872"
                           zFract="0.2879712"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.74997156"
                           y3="4.17498"
                           yFract="0.49466588"
                           z3="4.22615"
                           zFract="0.19019577"/>
                     <atom elementType="Ni"
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                           x3="6.33635"
                           xFract="0.75075237"
                           y3="8.41564"
                           yFract="0.99711374"
                           z3="4.19266"
                           zFract="0.18868857"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.17822"
                           xFract="0.49504976"
                           y3="4.15964"
                           yFract="0.49284834"
                           z3="6.32058"
                           zFract="0.28445455"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="8.43176"
                           xFract="0.9990237"
                           y3="6.32714"
                           yFract="0.74966114"
                           z3="4.25549"
                           zFract="0.1915162"/>
                     <atom elementType="Mg"
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                           x3="4.21947"
                           xFract="0.4999372"
                           y3="6.28139"
                           yFract="0.74424052"
                           z3="4.21863"
                           zFract="0.18985734"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39962"
                           xFract="0.99521564"
                           y3="2.07741"
                           yFract="0.24613863"
                           z3="4.25679"
                           zFract="0.19157471"/>
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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="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="3.60267"
                           xFract="0.42685664"
                           y3="2.0667"
                           yFract="0.24486967"
                           z3="8.53638"
                           zFract="0.38417552"/>
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                           id="a23"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09181"
                           xFract="0.24784479"
                           y3="-0.00754"
                           yFract="-0.00089336"
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                           zFract="0.19038074"/>
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                           xFract="0.24925711"
                           y3="2.12979"
                           yFract="0.25234479"
                           z3="6.37397"
                           zFract="0.28685734"/>
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                           xFract="0.74711137"
                           y3="2.02896"
                           yFract="0.2403981"
                           z3="6.38831"
                           zFract="0.2875027"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.09944"
                           xFract="0.24874882"
                           y3="4.17503"
                           yFract="0.4946718"
                           z3="4.1277"
                           zFract="0.18576508"/>
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                           x3="2.10487"
                           xFract="0.24939218"
                           y3="6.23134"
                           yFract="0.73831043"
                           z3="6.42617"
                           zFract="0.28920657"/>
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                           id="a30"
                           x3="5.74166"
                           xFract="0.68029147"
                           y3="1.0829"
                           yFract="0.12830569"
                           z3="8.91885"
                           zFract="0.40138839"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50394431"
                           y3="-0.0090"
                           yFract="-0.00106635"
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                           zFract="0.28494869"/>
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                           xFract="0.26365284"
                           y3="-0.17941"
                           yFract="-0.02125711"
                           z3="8.46905"
                           zFract="0.38114536"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
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                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
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                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
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                     <bond atomRefs2="a25 a65" order="S"/>
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                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
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                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
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                     <bond atomRefs2="a33 a62" order="S"/>
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                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a55" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.23546"
                           xFract="0.0278981"
                           y3="4.67442"
                           yFract="0.55384123"
                           z3="10.19571"
                           zFract="0.45885284"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1857"
                           xFract="0.25896919"
                           y3="4.53028"
                           yFract="0.53676303"
                           z3="8.82112"
                           zFract="0.3969901"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.02685"
                           xFract="0.00318128"
                           y3="4.18465"
                           yFract="0.49581161"
                           z3="6.25009"
                           zFract="0.28128218"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.36887"
                           xFract="0.51763863"
                           y3="6.28542"
                           yFract="0.74471801"
                           z3="8.41162"
                           zFract="0.37856076"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02196"
                           xFract="0.0026019"
                           y3="-0.00186"
                           yFract="-0.00022038"
                           z3="6.39431"
                           zFract="0.28777273"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33086"
                           xFract="0.7501019"
                           y3="4.17574"
                           yFract="0.49475592"
                           z3="4.22776"
                           zFract="0.19026823"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3380"
                           xFract="0.75094787"
                           y3="8.41942"
                           yFract="0.99756161"
                           z3="4.18427"
                           zFract="0.18831098"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18471"
                           xFract="0.49581872"
                           y3="4.16925"
                           yFract="0.49398697"
                           z3="6.32838"
                           zFract="0.28480558"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42994"
                           xFract="0.99880806"
                           y3="6.32948"
                           yFract="0.74993839"
                           z3="4.25483"
                           zFract="0.1914865"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.22509"
                           xFract="0.50060308"
                           y3="6.28452"
                           yFract="0.74461137"
                           z3="4.2180"
                           zFract="0.18982898"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39886"
                           xFract="0.99512559"
                           y3="2.0774"
                           yFract="0.24613744"
                           z3="4.25706"
                           zFract="0.19158686"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56292"
                           xFract="0.42214692"
                           y3="2.05474"
                           yFract="0.24345261"
                           z3="8.53158"
                           zFract="0.3839595"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.09488"
                           xFract="0.24820853"
                           y3="-0.00946"
                           yFract="-0.00112085"
                           z3="4.22757"
                           zFract="0.19025968"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10673"
                           xFract="0.24961256"
                           y3="2.12573"
                           yFract="0.25186374"
                           z3="6.35922"
                           zFract="0.28619352"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3006"
                           xFract="0.74651659"
                           y3="2.03528"
                           yFract="0.24114692"
                           z3="6.40107"
                           zFract="0.28807696"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.09917"
                           xFract="0.24871682"
                           y3="4.17749"
                           yFract="0.49496327"
                           z3="4.12653"
                           zFract="0.18571242"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10573"
                           xFract="0.24949408"
                           y3="6.23396"
                           yFract="0.73862085"
                           z3="6.41639"
                           zFract="0.28876643"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.69548"
                           xFract="0.67481991"
                           y3="1.07581"
                           yFract="0.12746564"
                           z3="8.9525"
                           zFract="0.40290279"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.26935"
                           xFract="0.50584716"
                           y3="-0.00313"
                           yFract="-0.00037085"
                           z3="6.33516"
                           zFract="0.28511071"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.24763"
                           xFract="0.26630687"
                           y3="-0.15881"
                           yFract="-0.01881635"
                           z3="8.45993"
                           zFract="0.38073492"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.10198"
                           xFract="0.01208294"
                           y3="2.02435"
                           yFract="0.2398519"
                           z3="8.63321"
                           zFract="0.3885333"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.14255"
                           xFract="0.72779028"
                           y3="4.04399"
                           yFract="0.47914573"
                           z3="8.59055"
                           zFract="0.38661341"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.07293"
                           xFract="0.95650829"
                           y3="6.64497"
                           yFract="0.78731872"
                           z3="8.61378"
                           zFract="0.38765887"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.20108"
                           xFract="0.49775829"
                           y3="2.08904"
                           yFract="0.24751659"
                           z3="4.19322"
                           zFract="0.18871377"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33923"
                           xFract="0.7510936"
                           y3="6.27012"
                           yFract="0.74290521"
                           z3="6.39532"
                           zFract="0.28781818"/>
                     <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="8.37222"
                           xFract="0.99196919"
                           y3="2.13336"
                           yFract="0.25276777"
                           z3="6.44585"
                           zFract="0.29009226"/>
                     <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="2.11054"
                           xFract="0.25006398"
                           y3="0.13453"
                           yFract="0.01593957"
                           z3="6.32517"
                           zFract="0.28466112"/>
                     <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="8.27981"
                           xFract="0.98102014"
                           y3="8.42305"
                           yFract="0.99799171"
                           z3="4.29101"
                           zFract="0.19311476"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.30833"
                           xFract="0.03653199"
                           y3="0.00581"
                           yFract="0.00068839"
                           z3="8.51925"
                           zFract="0.38340459"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24137678"
                           y3="2.04397"
                           yFract="0.24217654"
                           z3="4.11503"
                           zFract="0.18519487"/>
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                           xFract="0.22099052"
                           y3="2.74372"
                           yFract="0.32508531"
                           z3="8.99342"
                           zFract="0.40474437"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5052263"
                           y3="2.15218"
                           yFract="0.25499763"
                           z3="6.27892"
                           zFract="0.28257966"/>
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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="0.75523578"
                           y3="8.43957"
                           yFract="0.99994905"
                           z3="6.13714"
                           zFract="0.27619892"/>
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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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                           x3="4.38732"
                           xFract="0.51982464"
                           y3="8.3651"
                           yFract="0.99112559"
                           z3="4.19912"
                           zFract="0.1889793"/>
                     <atom elementType="O"
                           id="a58"
                           x3="4.27984"
                           xFract="0.50709005"
                           y3="-0.03627"
                           yFract="-0.00429739"
                           z3="8.44471"
                           zFract="0.38004995"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34803"
                           xFract="0.75213626"
                           y3="2.14708"
                           yFract="0.25439336"
                           z3="4.11229"
                           zFract="0.18507156"/>
                     <atom elementType="O"
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                           x3="6.82699"
                           xFract="0.80888507"
                           y3="2.45923"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.107">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.4950154"
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                           yFract="0.73871919"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
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                     <bond atomRefs2="a37 a51" order="S"/>
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                     <bond atomRefs2="a38 a61" order="S"/>
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                     <bond atomRefs2="a38 a81" order="S"/>
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                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" 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.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.23721"
                           xFract="0.02810545"
                           y3="4.65611"
                           yFract="0.5516718"
                           z3="10.19218"
                           zFract="0.45869397"/>
                     <atom elementType="Ni"
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                           x3="2.17555"
                           xFract="0.25776659"
                           y3="4.5278"
                           yFract="0.53646919"
                           z3="8.8240"
                           zFract="0.39711971"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03036"
                           xFract="0.00359716"
                           y3="4.18593"
                           yFract="0.49596327"
                           z3="6.2488"
                           zFract="0.28122412"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.37217"
                           xFract="0.51802962"
                           y3="6.29443"
                           yFract="0.74578555"
                           z3="8.40371"
                           zFract="0.37820477"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02252"
                           xFract="0.00266825"
                           y3="-0.00608"
                           yFract="-0.00072038"
                           z3="6.38423"
                           zFract="0.28731908"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33271"
                           xFract="0.75032109"
                           y3="4.17483"
                           yFract="0.4946481"
                           z3="4.22902"
                           zFract="0.19032493"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34124"
                           xFract="0.75133175"
                           y3="8.42656"
                           yFract="0.99840758"
                           z3="4.17654"
                           zFract="0.1879631"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18879"
                           xFract="0.49630213"
                           y3="4.18008"
                           yFract="0.49527014"
                           z3="6.3334"
                           zFract="0.2850315"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.4287"
                           xFract="0.99866114"
                           y3="6.33167"
                           yFract="0.75019787"
                           z3="4.25654"
                           zFract="0.19156346"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23076"
                           xFract="0.50127488"
                           y3="6.28724"
                           yFract="0.74493365"
                           z3="4.21707"
                           zFract="0.18978713"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39686"
                           xFract="0.99488863"
                           y3="2.0767"
                           yFract="0.2460545"
                           z3="4.25592"
                           zFract="0.19153555"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.50734"
                           xFract="0.41556161"
                           y3="2.04494"
                           yFract="0.24229147"
                           z3="8.52506"
                           zFract="0.38366607"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.0991"
                           xFract="0.24870853"
                           y3="-0.01137"
                           yFract="-0.00134716"
                           z3="4.2242"
                           zFract="0.19010801"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10978"
                           xFract="0.24997393"
                           y3="2.12821"
                           yFract="0.25215758"
                           z3="6.34598"
                           zFract="0.28559766"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.29826"
                           xFract="0.74623934"
                           y3="2.04315"
                           yFract="0.24207938"
                           z3="6.41771"
                           zFract="0.28882583"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10057"
                           xFract="0.2488827"
                           y3="4.17873"
                           yFract="0.49511019"
                           z3="4.12752"
                           zFract="0.18575698"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.10893"
                           xFract="0.24987322"
                           y3="6.23919"
                           yFract="0.73924052"
                           z3="6.40693"
                           zFract="0.28834068"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.64763"
                           xFract="0.66915047"
                           y3="1.07482"
                           yFract="0.12734834"
                           z3="8.98605"
                           zFract="0.40441269"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.29049"
                           xFract="0.5083519"
                           y3="0.00431"
                           yFract="0.00051066"
                           z3="6.33496"
                           zFract="0.28510171"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.27036"
                           xFract="0.2690"
                           y3="-0.13351"
                           yFract="-0.01581872"
                           z3="8.45189"
                           zFract="0.38037309"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.08796"
                           xFract="0.0104218"
                           y3="2.0045"
                           yFract="0.2375"
                           z3="8.62717"
                           zFract="0.38826148"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.15059"
                           xFract="0.72874289"
                           y3="4.04709"
                           yFract="0.47951303"
                           z3="8.58826"
                           zFract="0.38651035"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.08355"
                           xFract="0.95776659"
                           y3="6.64931"
                           yFract="0.78783294"
                           z3="8.6193"
                           zFract="0.38790729"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21083"
                           xFract="0.49891351"
                           y3="2.08739"
                           yFract="0.24732109"
                           z3="4.20465"
                           zFract="0.18922817"/>
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                           id="a41"
                           x3="6.34274"
                           xFract="0.75150948"
                           y3="6.28156"
                           yFract="0.74426066"
                           z3="6.39436"
                           zFract="0.28777498"/>
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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="8.38759"
                           xFract="0.99379028"
                           y3="2.13143"
                           yFract="0.2525391"
                           z3="6.44382"
                           zFract="0.2900009"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11788"
                           xFract="0.25093365"
                           y3="0.12952"
                           yFract="0.01534597"
                           z3="6.31117"
                           zFract="0.28403105"/>
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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="0.98176422"
                           y3="8.42489"
                           yFract="0.99820972"
                           z3="4.28818"
                           zFract="0.1929874"/>
                     <atom elementType="O"
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                           x3="0.33376"
                           xFract="0.03954502"
                           y3="0.00482"
                           yFract="0.00057109"
                           z3="8.52193"
                           zFract="0.3835252"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24199289"
                           y3="2.04552"
                           yFract="0.24236019"
                           z3="4.11168"
                           zFract="0.1850441"/>
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                           xFract="0.2199064"
                           y3="2.75368"
                           yFract="0.3262654"
                           z3="9.06039"
                           zFract="0.40775833"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           x3="4.26244"
                           xFract="0.50502844"
                           y3="2.15861"
                           yFract="0.25575948"
                           z3="6.29914"
                           zFract="0.28348965"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" 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.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.23482"
                           xFract="0.02782227"
                           y3="4.65199"
                           yFract="0.55118365"
                           z3="10.18377"
                           zFract="0.45831548"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.17603"
                           xFract="0.25782346"
                           y3="4.54325"
                           yFract="0.53829976"
                           z3="8.82152"
                           zFract="0.3970081"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03262"
                           xFract="0.00386493"
                           y3="4.18646"
                           yFract="0.49602607"
                           z3="6.24954"
                           zFract="0.28125743"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.36375"
                           xFract="0.51703199"
                           y3="6.29531"
                           yFract="0.74588981"
                           z3="8.4020"
                           zFract="0.37812781"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02747"
                           xFract="0.00325474"
                           y3="-0.00848"
                           yFract="-0.00100474"
                           z3="6.38224"
                           zFract="0.28722952"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33446"
                           xFract="0.75052844"
                           y3="4.17486"
                           yFract="0.49465166"
                           z3="4.22884"
                           zFract="0.19031683"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34457"
                           xFract="0.7517263"
                           y3="8.42897"
                           yFract="0.99869313"
                           z3="4.17618"
                           zFract="0.18794689"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18651"
                           xFract="0.49603199"
                           y3="4.18266"
                           yFract="0.49557583"
                           z3="6.33335"
                           zFract="0.28502925"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42941"
                           xFract="0.99874526"
                           y3="6.33099"
                           yFract="0.7501173"
                           z3="4.25687"
                           zFract="0.19157831"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23166"
                           xFract="0.50138152"
                           y3="6.28709"
                           yFract="0.74491588"
                           z3="4.21609"
                           zFract="0.18974302"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39732"
                           xFract="0.99494313"
                           y3="2.07699"
                           yFract="0.24608886"
                           z3="4.25492"
                           zFract="0.19149055"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.48718"
                           xFract="0.41317299"
                           y3="2.05056"
                           yFract="0.24295735"
                           z3="8.52161"
                           zFract="0.3835108"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10119"
                           xFract="0.24895616"
                           y3="-0.01043"
                           yFract="-0.00123578"
                           z3="4.22264"
                           zFract="0.1900378"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11024"
                           xFract="0.25002844"
                           y3="2.12694"
                           yFract="0.25200711"
                           z3="6.34388"
                           zFract="0.28550315"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30333"
                           xFract="0.74684005"
                           y3="2.04384"
                           yFract="0.24216114"
                           z3="6.42277"
                           zFract="0.28905356"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10256"
                           xFract="0.24911848"
                           y3="4.17728"
                           yFract="0.49493839"
                           z3="4.12706"
                           zFract="0.18573627"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11196"
                           xFract="0.25023223"
                           y3="6.24348"
                           yFract="0.73974882"
                           z3="6.40611"
                           zFract="0.28830378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.64173"
                           xFract="0.66845142"
                           y3="1.08162"
                           yFract="0.12815403"
                           z3="8.99225"
                           zFract="0.40469172"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.29518"
                           xFract="0.50890758"
                           y3="0.00635"
                           yFract="0.00075237"
                           z3="6.3325"
                           zFract="0.284991"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.2666"
                           xFract="0.2685545"
                           y3="-0.12528"
                           yFract="-0.0148436"
                           z3="8.45228"
                           zFract="0.38039064"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.08318"
                           xFract="0.00985545"
                           y3="2.00298"
                           yFract="0.23731991"
                           z3="8.63082"
                           zFract="0.38842574"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.15024"
                           xFract="0.72870142"
                           y3="4.04625"
                           yFract="0.47941351"
                           z3="8.5892"
                           zFract="0.38655266"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.08686"
                           xFract="0.95815877"
                           y3="6.65854"
                           yFract="0.78892654"
                           z3="8.61998"
                           zFract="0.38793789"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21296"
                           xFract="0.49916588"
                           y3="2.08965"
                           yFract="0.24758886"
                           z3="4.20536"
                           zFract="0.18926013"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.34684"
                           xFract="0.75199526"
                           y3="6.2848"
                           yFract="0.74464455"
                           z3="6.39387"
                           zFract="0.28775293"/>
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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="8.39057"
                           xFract="0.99414336"
                           y3="2.13032"
                           yFract="0.25240758"
                           z3="6.44429"
                           zFract="0.29002205"/>
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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="0.25130095"
                           y3="0.13046"
                           yFract="0.01545735"
                           z3="6.30186"
                           zFract="0.28361206"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.9816955"
                           y3="8.42516"
                           yFract="0.99824171"
                           z3="4.28456"
                           zFract="0.19282448"/>
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                           xFract="0.04002962"
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                           yFract="0.00070616"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
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               <molecule id="calculation.position.112">
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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="0.02767062"
                           y3="4.64993"
                           yFract="0.55093957"
                           z3="10.18568"
                           zFract="0.45840144"/>
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                           x3="2.17584"
                           xFract="0.25780095"
                           y3="4.5451"
                           yFract="0.53851896"
                           z3="8.82154"
                           zFract="0.397009"/>
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                           x3="0.0332"
                           xFract="0.00393365"
                           y3="4.18657"
                           yFract="0.4960391"
                           z3="6.24975"
                           zFract="0.28126688"/>
                     <atom elementType="Ni"
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                           x3="4.3618"
                           xFract="0.51680095"
                           y3="6.29521"
                           yFract="0.74587796"
                           z3="8.40178"
                           zFract="0.37811791"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.02885"
                           xFract="0.00341825"
                           y3="-0.00895"
                           yFract="-0.00106043"
                           z3="6.38179"
                           zFract="0.28720927"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3348"
                           xFract="0.75056872"
                           y3="4.17495"
                           yFract="0.49466232"
                           z3="4.2288"
                           zFract="0.19031503"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34523"
                           xFract="0.7518045"
                           y3="8.42951"
                           yFract="0.99875711"
                           z3="4.17628"
                           zFract="0.1879514"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18588"
                           xFract="0.49595735"
                           y3="4.18314"
                           yFract="0.4956327"
                           z3="6.33333"
                           zFract="0.28502835"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.42968"
                           xFract="0.99877725"
                           y3="6.33073"
                           yFract="0.75008649"
                           z3="4.25684"
                           zFract="0.19157696"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23183"
                           xFract="0.50140166"
                           y3="6.28704"
                           yFract="0.74490995"
                           z3="4.21585"
                           zFract="0.18973222"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39752"
                           xFract="0.99496682"
                           y3="2.07712"
                           yFract="0.24610427"
                           z3="4.25467"
                           zFract="0.1914793"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.48287"
                           xFract="0.41266232"
                           y3="2.05258"
                           yFract="0.24319668"
                           z3="8.52064"
                           zFract="0.38346715"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10172"
                           xFract="0.24901896"
                           y3="-0.01015"
                           yFract="-0.00120261"
                           z3="4.22217"
                           zFract="0.19001665"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11027"
                           xFract="0.25003199"
                           y3="2.12658"
                           yFract="0.25196445"
                           z3="6.34359"
                           zFract="0.2854901"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30473"
                           xFract="0.74700592"
                           y3="2.0439"
                           yFract="0.24216825"
                           z3="6.42382"
                           zFract="0.28910081"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.10307"
                           xFract="0.24917891"
                           y3="4.17687"
                           yFract="0.49488981"
                           z3="4.12692"
                           zFract="0.18572997"/>
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                           id="a29"
                           x3="2.11273"
                           xFract="0.25032346"
                           y3="6.24457"
                           yFract="0.73987796"
                           z3="6.40588"
                           zFract="0.28829343"/>
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                           id="a30"
                           x3="5.64029"
                           xFract="0.66828081"
                           y3="1.08276"
                           yFract="0.1282891"
                           z3="8.99288"
                           zFract="0.40472007"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.29604"
                           xFract="0.50900948"
                           y3="0.00677"
                           yFract="0.00080213"
                           z3="6.33194"
                           zFract="0.2849658"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.26565"
                           xFract="0.26844194"
                           y3="-0.1237"
                           yFract="-0.0146564"
                           z3="8.45252"
                           zFract="0.38040144"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00976303"
                           y3="2.00317"
                           yFract="0.23734242"
                           z3="8.63204"
                           zFract="0.38848065"/>
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                           xFract="0.72866114"
                           y3="4.04626"
                           yFract="0.47941469"
                           z3="8.58944"
                           zFract="0.38656346"/>
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                           x3="8.0873"
                           xFract="0.9582109"
                           y3="6.66028"
                           yFract="0.7891327"
                           z3="8.62024"
                           zFract="0.38794959"/>
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                           xFract="0.49921445"
                           y3="2.09035"
                           yFract="0.2476718"
                           z3="4.20537"
                           zFract="0.18926058"/>
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                           x3="6.34786"
                           xFract="0.75211611"
                           y3="6.28542"
                           yFract="0.74471801"
                           z3="6.3938"
                           zFract="0.28774977"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.99421209"
                           y3="2.13007"
                           yFract="0.25237796"
                           z3="6.4445"
                           zFract="0.2900315"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2513827"
                           y3="0.13076"
                           yFract="0.01549289"
                           z3="6.29962"
                           zFract="0.28351125"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.9816718"
                           y3="8.42519"
                           yFract="0.99824526"
                           z3="4.28367"
                           zFract="0.19278443"/>
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                           xFract="0.04007938"
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                           yFract="0.00076185"
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                           zFract="0.38338029"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24224171"
                           y3="2.04738"
                           yFract="0.24258057"
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                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.22894"
                           xFract="0.02712559"
                           y3="4.6427"
                           yFract="0.55008294"
                           z3="10.19153"
                           zFract="0.45866472"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.17456"
                           xFract="0.25764929"
                           y3="4.54717"
                           yFract="0.53876422"
                           z3="8.82297"
                           zFract="0.39707336"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03537"
                           xFract="0.00419076"
                           y3="4.18697"
                           yFract="0.49608649"
                           z3="6.25051"
                           zFract="0.28130108"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.35551"
                           xFract="0.51605569"
                           y3="6.29429"
                           yFract="0.74576896"
                           z3="8.40122"
                           zFract="0.37809271"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03402"
                           xFract="0.00403081"
                           y3="-0.0104"
                           yFract="-0.00123223"
                           z3="6.3800"
                           zFract="0.28712871"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33582"
                           xFract="0.75068957"
                           y3="4.17547"
                           yFract="0.49472393"
                           z3="4.22873"
                           zFract="0.19031188"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34718"
                           xFract="0.75203555"
                           y3="8.4314"
                           yFract="0.99898104"
                           z3="4.17688"
                           zFract="0.1879784"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18363"
                           xFract="0.49569076"
                           y3="4.18475"
                           yFract="0.49582346"
                           z3="6.33339"
                           zFract="0.28503105"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43078"
                           xFract="0.99890758"
                           y3="6.32966"
                           yFract="0.74995972"
                           z3="4.25655"
                           zFract="0.19156391"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23246"
                           xFract="0.5014763"
                           y3="6.28689"
                           yFract="0.74489218"
                           z3="4.21498"
                           zFract="0.18969307"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.3983"
                           xFract="0.99505924"
                           y3="2.07769"
                           yFract="0.2461718"
                           z3="4.25375"
                           zFract="0.19143789"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.46796"
                           xFract="0.41089573"
                           y3="2.06101"
                           yFract="0.2441955"
                           z3="8.51671"
                           zFract="0.38329028"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10366"
                           xFract="0.24924882"
                           y3="-0.00911"
                           yFract="-0.00107938"
                           z3="4.22021"
                           zFract="0.18992844"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.11022"
                           xFract="0.25002607"
                           y3="2.1253"
                           yFract="0.2518128"
                           z3="6.34273"
                           zFract="0.2854514"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.30988"
                           xFract="0.74761611"
                           y3="2.0441"
                           yFract="0.24219194"
                           z3="6.42744"
                           zFract="0.28926373"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10495"
                           xFract="0.24940166"
                           y3="4.17535"
                           yFract="0.49470972"
                           z3="4.12641"
                           zFract="0.18570702"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11556"
                           xFract="0.25065877"
                           y3="6.24856"
                           yFract="0.74035071"
                           z3="6.40469"
                           zFract="0.28823987"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.63404"
                           xFract="0.66754028"
                           y3="1.08544"
                           yFract="0.12860664"
                           z3="8.99378"
                           zFract="0.40476058"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.29887"
                           xFract="0.50934479"
                           y3="0.00821"
                           yFract="0.00097275"
                           z3="6.33015"
                           zFract="0.28488524"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.26316"
                           xFract="0.26814692"
                           y3="-0.11865"
                           yFract="-0.01405806"
                           z3="8.45343"
                           zFract="0.38044239"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.08024"
                           xFract="0.00950711"
                           y3="2.00458"
                           yFract="0.23750948"
                           z3="8.63687"
                           zFract="0.38869802"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.14824"
                           xFract="0.72846445"
                           y3="4.04689"
                           yFract="0.47948934"
                           z3="8.59018"
                           zFract="0.38659676"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.08801"
                           xFract="0.95829502"
                           y3="6.66554"
                           yFract="0.78975592"
                           z3="8.62141"
                           zFract="0.38800225"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21486"
                           xFract="0.499391"
                           y3="2.09309"
                           yFract="0.24799645"
                           z3="4.20536"
                           zFract="0.18926013"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35153"
                           xFract="0.75255095"
                           y3="6.28749"
                           yFract="0.74496327"
                           z3="6.39371"
                           zFract="0.28774572"/>
                     <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="8.3933"
                           xFract="0.99446682"
                           y3="2.12918"
                           yFract="0.25227251"
                           z3="6.4454"
                           zFract="0.29007201"/>
                     <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="2.12408"
                           xFract="0.25166825"
                           y3="0.13183"
                           yFract="0.01561967"
                           z3="6.2917"
                           zFract="0.28315482"/>
                     <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="8.28467"
                           xFract="0.98159597"
                           y3="8.4253"
                           yFract="0.99825829"
                           z3="4.28053"
                           zFract="0.19264311"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.33901"
                           xFract="0.04016706"
                           y3="0.00854"
                           yFract="0.00101185"
                           z3="8.51571"
                           zFract="0.38324527"/>
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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="0.24239929"
                           y3="2.04901"
                           yFract="0.2427737"
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                           zFract="0.185045"/>
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                           xFract="0.21775237"
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                           yFract="0.32633175"
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                           zFract="0.41004995"/>
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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="0.50422512"
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                           yFract="0.2557263"
                           z3="6.32053"
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                           xFract="0.7500"
                           y3="0.0000"
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                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a37 a51" order="S"/>
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                     <bond atomRefs2="a38 a81" order="S"/>
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                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a50" 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.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="0.22672"
                           xFract="0.02686256"
                           y3="4.63956"
                           yFract="0.5497109"
                           z3="10.19196"
                           zFract="0.45868407"/>
                     <atom elementType="Ni"
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                           x3="2.17244"
                           xFract="0.2573981"
                           y3="4.53668"
                           yFract="0.53752133"
                           z3="8.82705"
                           zFract="0.39725698"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03669"
                           xFract="0.00434716"
                           y3="4.18717"
                           yFract="0.49611019"
                           z3="6.25088"
                           zFract="0.28131773"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.35419"
                           xFract="0.51589929"
                           y3="6.29253"
                           yFract="0.74556043"
                           z3="8.40156"
                           zFract="0.37810801"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.03712"
                           xFract="0.0043981"
                           y3="-0.01049"
                           yFract="-0.00124289"
                           z3="6.37868"
                           zFract="0.28706931"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33583"
                           xFract="0.75069076"
                           y3="4.17617"
                           yFract="0.49480687"
                           z3="4.22886"
                           zFract="0.19031773"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34712"
                           xFract="0.75202844"
                           y3="8.43229"
                           yFract="0.99908649"
                           z3="4.17783"
                           zFract="0.18802115"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18259"
                           xFract="0.49556754"
                           y3="4.18528"
                           yFract="0.49588626"
                           z3="6.33376"
                           zFract="0.2850477"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43171"
                           xFract="0.99901777"
                           y3="6.32879"
                           yFract="0.74985664"
                           z3="4.25589"
                           zFract="0.1915342"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23284"
                           xFract="0.50152133"
                           y3="6.28695"
                           yFract="0.74489929"
                           z3="4.21458"
                           zFract="0.18967507"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.3989"
                           xFract="0.99513033"
                           y3="2.0782"
                           yFract="0.24623223"
                           z3="4.25323"
                           zFract="0.19141449"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.46206"
                           xFract="0.41019668"
                           y3="2.06815"
                           yFract="0.24504147"
                           z3="8.51367"
                           zFract="0.38315347"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10481"
                           xFract="0.24938507"
                           y3="-0.00851"
                           yFract="-0.00100829"
                           z3="4.21852"
                           zFract="0.18985239"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10981"
                           xFract="0.24997749"
                           y3="2.12479"
                           yFract="0.25175237"
                           z3="6.34279"
                           zFract="0.2854541"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3127"
                           xFract="0.74795024"
                           y3="2.04416"
                           yFract="0.24219905"
                           z3="6.42887"
                           zFract="0.28932808"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10595"
                           xFract="0.24952014"
                           y3="4.17451"
                           yFract="0.49461019"
                           z3="4.12617"
                           zFract="0.18569622"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1171"
                           xFract="0.25084123"
                           y3="6.25075"
                           yFract="0.74061019"
                           z3="6.40317"
                           zFract="0.28817147"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.62825"
                           xFract="0.66685427"
                           y3="1.0832"
                           yFract="0.12834123"
                           z3="8.99083"
                           zFract="0.40462781"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.29969"
                           xFract="0.50944194"
                           y3="0.00878"
                           yFract="0.00104028"
                           z3="6.32979"
                           zFract="0.28486904"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.26419"
                           xFract="0.26826896"
                           y3="-0.11771"
                           yFract="-0.01394668"
                           z3="8.45404"
                           zFract="0.38046985"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.08085"
                           xFract="0.00957938"
                           y3="2.00718"
                           yFract="0.23781754"
                           z3="8.64041"
                           zFract="0.38885734"/>
                     <atom elementType="Zn"
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                           x3="6.14639"
                           xFract="0.72824526"
                           y3="4.04868"
                           yFract="0.47970142"
                           z3="8.59027"
                           zFract="0.38660081"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.08624"
                           xFract="0.95808531"
                           y3="6.66567"
                           yFract="0.78977133"
                           z3="8.6225"
                           zFract="0.38805131"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21561"
                           xFract="0.49947986"
                           y3="2.09501"
                           yFract="0.24822393"
                           z3="4.20524"
                           zFract="0.18925473"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35333"
                           xFract="0.75276422"
                           y3="6.2881"
                           yFract="0.74503555"
                           z3="6.39397"
                           zFract="0.28775743"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="8.39449"
                           xFract="0.99460782"
                           y3="2.12883"
                           yFract="0.25223104"
                           z3="6.44618"
                           zFract="0.29010711"/>
                     <atom elementType="O"
                           id="a44"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.12513"
                           xFract="0.25179265"
                           y3="0.1323"
                           yFract="0.01567536"
                           z3="6.28807"
                           zFract="0.28299145"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
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                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.22439"
                           xFract="0.02658649"
                           y3="4.63629"
                           yFract="0.54932346"
                           z3="10.1924"
                           zFract="0.45870387"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.17023"
                           xFract="0.25713626"
                           y3="4.52572"
                           yFract="0.53622275"
                           z3="8.83131"
                           zFract="0.39744869"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.03807"
                           xFract="0.00451066"
                           y3="4.18739"
                           yFract="0.49613626"
                           z3="6.25127"
                           zFract="0.28133528"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.35281"
                           xFract="0.51573578"
                           y3="6.29069"
                           yFract="0.74534242"
                           z3="8.40193"
                           zFract="0.37812466"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04036"
                           xFract="0.00478199"
                           y3="-0.01059"
                           yFract="-0.00125474"
                           z3="6.37731"
                           zFract="0.28700765"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33584"
                           xFract="0.75069194"
                           y3="4.17689"
                           yFract="0.49489218"
                           z3="4.22899"
                           zFract="0.19032358"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34705"
                           xFract="0.75202014"
                           y3="8.43322"
                           yFract="0.99919668"
                           z3="4.17882"
                           zFract="0.18806571"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.1815"
                           xFract="0.49543839"
                           y3="4.18584"
                           yFract="0.49595261"
                           z3="6.33415"
                           zFract="0.28506526"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43268"
                           xFract="0.9991327"
                           y3="6.32788"
                           yFract="0.74974882"
                           z3="4.25521"
                           zFract="0.1915036"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23323"
                           xFract="0.50156754"
                           y3="6.28701"
                           yFract="0.7449064"
                           z3="4.21417"
                           zFract="0.18965662"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39954"
                           xFract="0.99520616"
                           y3="2.07874"
                           yFract="0.24629621"
                           z3="4.25268"
                           zFract="0.19138974"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.45591"
                           xFract="0.40946801"
                           y3="2.07561"
                           yFract="0.24592536"
                           z3="8.51049"
                           zFract="0.38301035"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1060"
                           xFract="0.24952607"
                           y3="-0.00789"
                           yFract="-0.00093483"
                           z3="4.21675"
                           zFract="0.18977273"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10939"
                           xFract="0.24992773"
                           y3="2.12425"
                           yFract="0.25168839"
                           z3="6.34286"
                           zFract="0.28545725"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.31564"
                           xFract="0.74829858"
                           y3="2.04423"
                           yFract="0.24220735"
                           z3="6.43036"
                           zFract="0.28939514"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.10699"
                           xFract="0.24964336"
                           y3="4.17364"
                           yFract="0.49450711"
                           z3="4.12593"
                           zFract="0.18568542"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11871"
                           xFract="0.25103199"
                           y3="6.25304"
                           yFract="0.74088152"
                           z3="6.40159"
                           zFract="0.28810036"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.62221"
                           xFract="0.66613863"
                           y3="1.08085"
                           yFract="0.1280628"
                           z3="8.98774"
                           zFract="0.40448875"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.30055"
                           xFract="0.50954384"
                           y3="0.00938"
                           yFract="0.00111137"
                           z3="6.32942"
                           zFract="0.28485239"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.26526"
                           xFract="0.26839573"
                           y3="-0.11672"
                           yFract="-0.01382938"
                           z3="8.45467"
                           zFract="0.3804982"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.08149"
                           xFract="0.00965521"
                           y3="2.0099"
                           yFract="0.23813981"
                           z3="8.64411"
                           zFract="0.38902385"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.14445"
                           xFract="0.7280154"
                           y3="4.05056"
                           yFract="0.47992417"
                           z3="8.59036"
                           zFract="0.38660486"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.08439"
                           xFract="0.95786611"
                           y3="6.66582"
                           yFract="0.7897891"
                           z3="8.62364"
                           zFract="0.38810261"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21638"
                           xFract="0.49957109"
                           y3="2.09701"
                           yFract="0.2484609"
                           z3="4.2051"
                           zFract="0.18924842"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35522"
                           xFract="0.75298815"
                           y3="6.28873"
                           yFract="0.74511019"
                           z3="6.39424"
                           zFract="0.28776958"/>
                     <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="8.39574"
                           xFract="0.99475592"
                           y3="2.12846"
                           yFract="0.2521872"
                           z3="6.44701"
                           zFract="0.29014446"/>
                     <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="2.12622"
                           xFract="0.2519218"
                           y3="0.13279"
                           yFract="0.01573341"
                           z3="6.28428"
                           zFract="0.28282088"/>
                     <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="8.28445"
                           xFract="0.98156991"
                           y3="8.42533"
                           yFract="0.99826185"
                           z3="4.27769"
                           zFract="0.1925153"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.33572"
                           xFract="0.03977725"
                           y3="0.01294"
                           yFract="0.00153318"
                           z3="8.51134"
                           zFract="0.3830486"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24255095"
                           y3="2.0514"
                           yFract="0.24305687"
                           z3="4.11161"
                           zFract="0.18504095"/>
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                           xFract="0.21681161"
                           y3="2.76457"
                           yFract="0.32755569"
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                           zFract="0.41099055"/>
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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="0.50392062"
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                           yFract="0.25545379"
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                           y3="0.0000"
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                           xFract="0.2500"
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                           xFract="0.24425948"
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                           yFract="0.4838827"
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                     <bond atomRefs2="a35 a45" order="S"/>
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                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
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                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a50" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.118">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           xFract="0.02646445"
                           y3="4.6357"
                           yFract="0.54925355"
                           z3="10.1887"
                           zFract="0.45853735"/>
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                           x3="2.16945"
                           xFract="0.25704384"
                           y3="4.52462"
                           yFract="0.53609242"
                           z3="8.83281"
                           zFract="0.3975162"/>
                     <atom elementType="Ni"
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                           x3="0.03889"
                           xFract="0.00460782"
                           y3="4.18759"
                           yFract="0.49615995"
                           z3="6.25139"
                           zFract="0.28134068"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.35175"
                           xFract="0.51561019"
                           y3="6.28965"
                           yFract="0.74521919"
                           z3="8.40218"
                           zFract="0.37813591"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04202"
                           xFract="0.00497867"
                           y3="-0.01033"
                           yFract="-0.00122393"
                           z3="6.37655"
                           zFract="0.28697345"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33585"
                           xFract="0.75069313"
                           y3="4.17739"
                           yFract="0.49495142"
                           z3="4.22921"
                           zFract="0.19033348"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34708"
                           xFract="0.7520237"
                           y3="8.43371"
                           yFract="0.99925474"
                           z3="4.17947"
                           zFract="0.18809496"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18125"
                           xFract="0.49540877"
                           y3="4.18615"
                           yFract="0.49598934"
                           z3="6.3345"
                           zFract="0.28508101"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43324"
                           xFract="0.99919905"
                           y3="6.32742"
                           yFract="0.74969431"
                           z3="4.25474"
                           zFract="0.19148245"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2336"
                           xFract="0.50161137"
                           y3="6.28715"
                           yFract="0.74492299"
                           z3="4.21407"
                           zFract="0.18965212"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39982"
                           xFract="0.99523934"
                           y3="2.07905"
                           yFract="0.24633294"
                           z3="4.2524"
                           zFract="0.19137714"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="3.45321"
                           xFract="0.4091481"
                           y3="2.08063"
                           yFract="0.24652014"
                           z3="8.50822"
                           zFract="0.38290819"/>
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                           id="a23"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.10667"
                           xFract="0.24960545"
                           y3="-0.00756"
                           yFract="-0.00089573"
                           z3="4.21559"
                           zFract="0.18972052"/>
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                           id="a25"
                           x3="2.10897"
                           xFract="0.24987796"
                           y3="2.12412"
                           yFract="0.25167299"
                           z3="6.34279"
                           zFract="0.2854541"/>
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                           id="a26"
                           x3="6.31704"
                           xFract="0.74846445"
                           y3="2.0444"
                           yFract="0.24222749"
                           z3="6.43109"
                           zFract="0.28942799"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.10748"
                           xFract="0.24970142"
                           y3="4.17327"
                           yFract="0.49446327"
                           z3="4.12591"
                           zFract="0.18568452"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.11957"
                           xFract="0.25113389"
                           y3="6.25422"
                           yFract="0.74102133"
                           z3="6.40048"
                           zFract="0.28805041"/>
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                           x3="5.61983"
                           xFract="0.66585664"
                           y3="1.08033"
                           yFract="0.12800118"
                           z3="8.98575"
                           zFract="0.40439919"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="4.30091"
                           xFract="0.50958649"
                           y3="0.00957"
                           yFract="0.00113389"
                           z3="6.32957"
                           zFract="0.28485914"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.26629"
                           xFract="0.26851777"
                           y3="-0.11679"
                           yFract="-0.01383768"
                           z3="8.45498"
                           zFract="0.38051215"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00970379"
                           y3="2.01162"
                           yFract="0.2383436"
                           z3="8.6463"
                           zFract="0.38912241"/>
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                           xFract="0.72787796"
                           y3="4.05159"
                           yFract="0.48004621"
                           z3="8.59033"
                           zFract="0.38660351"/>
                     <atom elementType="Zn"
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                           xFract="0.95771682"
                           y3="6.66587"
                           yFract="0.78979502"
                           z3="8.6242"
                           zFract="0.38812781"/>
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                           x3="4.21684"
                           xFract="0.49962559"
                           y3="2.09813"
                           yFract="0.2485936"
                           z3="4.20524"
                           zFract="0.18925473"/>
                     <atom elementType="Zn"
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                           x3="6.35611"
                           xFract="0.7530936"
                           y3="6.28896"
                           yFract="0.74513744"
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                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
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                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.21973"
                           xFract="0.02603436"
                           y3="4.63325"
                           yFract="0.54896327"
                           z3="10.17984"
                           zFract="0.45813861"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.16708"
                           xFract="0.25676303"
                           y3="4.52304"
                           yFract="0.53590521"
                           z3="8.83706"
                           zFract="0.39770747"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04131"
                           xFract="0.00489455"
                           y3="4.1882"
                           yFract="0.49623223"
                           z3="6.25174"
                           zFract="0.28135644"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.34836"
                           xFract="0.51520853"
                           y3="6.28661"
                           yFract="0.744859"
                           z3="8.40293"
                           zFract="0.37816967"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04684"
                           xFract="0.00554976"
                           y3="-0.00947"
                           yFract="-0.00112204"
                           z3="6.37434"
                           zFract="0.28687399"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33595"
                           xFract="0.75070498"
                           y3="4.17888"
                           yFract="0.49512796"
                           z3="4.22988"
                           zFract="0.19036364"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34726"
                           xFract="0.75204502"
                           y3="8.43518"
                           yFract="0.99942891"
                           z3="4.18141"
                           zFract="0.18818227"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18066"
                           xFract="0.49533886"
                           y3="4.1871"
                           yFract="0.4961019"
                           z3="6.33556"
                           zFract="0.28512871"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43488"
                           xFract="0.99939336"
                           y3="6.32609"
                           yFract="0.74953673"
                           z3="4.25334"
                           zFract="0.19141944"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23477"
                           xFract="0.50175"
                           y3="6.2876"
                           yFract="0.7449763"
                           z3="4.21383"
                           zFract="0.18964131"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.4006"
                           xFract="0.99533175"
                           y3="2.07997"
                           yFract="0.24644194"
                           z3="4.25157"
                           zFract="0.19133978"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.44535"
                           xFract="0.40821682"
                           y3="2.09593"
                           yFract="0.24833294"
                           z3="8.50121"
                           zFract="0.38259271"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.10867"
                           xFract="0.24984242"
                           y3="-0.00656"
                           yFract="-0.00077725"
                           z3="4.21211"
                           zFract="0.18956391"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10767"
                           xFract="0.24972393"
                           y3="2.12377"
                           yFract="0.25163152"
                           z3="6.34254"
                           zFract="0.28544284"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.32111"
                           xFract="0.74894668"
                           y3="2.04492"
                           yFract="0.2422891"
                           z3="6.43324"
                           zFract="0.28952475"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1089"
                           xFract="0.24986967"
                           y3="4.17222"
                           yFract="0.49433886"
                           z3="4.12589"
                           zFract="0.18568362"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.12213"
                           xFract="0.2514372"
                           y3="6.25768"
                           yFract="0.74143128"
                           z3="6.39712"
                           zFract="0.28789919"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.61315"
                           xFract="0.66506517"
                           y3="1.07918"
                           yFract="0.12786493"
                           z3="8.97986"
                           zFract="0.40413411"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.30197"
                           xFract="0.50971209"
                           y3="0.01009"
                           yFract="0.0011955"
                           z3="6.33012"
                           zFract="0.28488389"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.26926"
                           xFract="0.26886967"
                           y3="-0.1171"
                           yFract="-0.01387441"
                           z3="8.45587"
                           zFract="0.38055221"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.08299"
                           xFract="0.00983294"
                           y3="2.01672"
                           yFract="0.23894787"
                           z3="8.65287"
                           zFract="0.38941809"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.13988"
                           xFract="0.72747393"
                           y3="4.05453"
                           yFract="0.48039455"
                           z3="8.59026"
                           zFract="0.38660036"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.07942"
                           xFract="0.95727725"
                           y3="6.66612"
                           yFract="0.78982464"
                           z3="8.62583"
                           zFract="0.38820117"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.21823"
                           xFract="0.49979028"
                           y3="2.10142"
                           yFract="0.24898341"
                           z3="4.20575"
                           zFract="0.18927768"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35873"
                           xFract="0.75340403"
                           y3="6.28963"
                           yFract="0.74521682"
                           z3="6.39417"
                           zFract="0.28776643"/>
                     <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="8.3996"
                           xFract="0.99521327"
                           y3="2.12876"
                           yFract="0.25222275"
                           z3="6.44898"
                           zFract="0.29023312"/>
                     <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="2.1285"
                           xFract="0.25219194"
                           y3="0.13371"
                           yFract="0.01584242"
                           z3="6.27788"
                           zFract="0.28253285"/>
                     <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="8.28469"
                           xFract="0.98159834"
                           y3="8.42556"
                           yFract="0.9982891"
                           z3="4.27539"
                           zFract="0.19241179"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.33162"
                           xFract="0.03929147"
                           y3="0.01786"
                           yFract="0.00211611"
                           z3="8.50571"
                           zFract="0.38279523"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24275948"
                           y3="2.0545"
                           yFract="0.24342417"
                           z3="4.11109"
                           zFract="0.18501755"/>
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                           xFract="0.21600711"
                           y3="2.76528"
                           yFract="0.32763981"
                           z3="9.15861"
                           zFract="0.41217867"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.50367773"
                           y3="2.1523"
                           yFract="0.25501185"
                           z3="6.34348"
                           zFract="0.28548515"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="0.03203"
                           yFract="0.00379502"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.52143365"
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                           yFract="0.99299052"
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                           xFract="0.50836493"
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                           yFract="-0.01518009"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           zFract="0.0000"/>
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                           xFract="0.75233649"
                           y3="2.1647"
                           yFract="0.25648104"
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                           x3="6.79135"
                           xFract="0.80466232"
                           y3="2.45129"
                           yFract="0.2904372"
                           z3="9.38719"
                           zFract="0.4224658"/>
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           x3="0.01494"
                           xFract="0.00177014"
                           y3="6.25973"
                           yFract="0.74167417"
                           z3="6.43518"
                           zFract="0.28961206"/>
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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="2.0651"
                           xFract="0.24468009"
                           y3="4.08404"
                           yFract="0.483891"
                           z3="6.08534"
                           zFract="0.27386769"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="8.29496"
                           xFract="0.98281517"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.121">
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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="0.02557464"
                           y3="4.62982"
                           yFract="0.54855687"
                           z3="10.17832"
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                           y3="4.5257"
                           yFract="0.53622038"
                           z3="8.83966"
                           zFract="0.39782448"/>
                     <atom elementType="Ni"
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                           xFract="0.00510664"
                           y3="4.18872"
                           yFract="0.49629384"
                           z3="6.2519"
                           zFract="0.28136364"/>
                     <atom elementType="Ni"
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                           x3="4.3454"
                           xFract="0.51485782"
                           y3="6.28457"
                           yFract="0.7446173"
                           z3="8.40344"
                           zFract="0.37819262"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
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                           xFract="0.00593839"
                           y3="-0.00865"
                           yFract="-0.00102488"
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                           zFract="0.28680558"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.75072867"
                           y3="4.17995"
                           yFract="0.49525474"
                           z3="4.23047"
                           zFract="0.19039019"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34763"
                           xFract="0.75208886"
                           y3="8.43628"
                           yFract="0.99955924"
                           z3="4.1828"
                           zFract="0.18824482"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18057"
                           xFract="0.4953282"
                           y3="4.18782"
                           yFract="0.4961872"
                           z3="6.3364"
                           zFract="0.28516652"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="8.43605"
                           xFract="0.99953199"
                           y3="6.32524"
                           yFract="0.74943602"
                           z3="4.2523"
                           zFract="0.19137264"/>
                     <atom elementType="Mg"
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                           x3="4.23577"
                           xFract="0.50186848"
                           y3="6.2880"
                           yFract="0.7450237"
                           z3="4.21377"
                           zFract="0.18963861"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="8.40105"
                           xFract="0.99538507"
                           y3="2.08062"
                           yFract="0.24651896"
                           z3="4.25098"
                           zFract="0.19131323"/>
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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="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.40757938"
                           y3="2.10783"
                           yFract="0.24974289"
                           z3="8.49551"
                           zFract="0.38233618"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.25001659"
                           y3="-0.00583"
                           yFract="-0.00069076"
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                           zFract="0.18944869"/>
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                           xFract="0.24959597"
                           y3="2.12363"
                           yFract="0.25161493"
                           z3="6.34219"
                           zFract="0.28542709"/>
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                           xFract="0.7492737"
                           y3="2.04539"
                           yFract="0.24234479"
                           z3="6.4348"
                           zFract="0.28959496"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24998341"
                           y3="4.17158"
                           yFract="0.49426303"
                           z3="4.12598"
                           zFract="0.18568767"/>
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                           id="a29"
                           x3="2.12396"
                           xFract="0.25165403"
                           y3="6.2601"
                           yFract="0.74171801"
                           z3="6.39449"
                           zFract="0.28778083"/>
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                           x3="5.60917"
                           xFract="0.6645936"
                           y3="1.07931"
                           yFract="0.12788033"
                           z3="8.97563"
                           zFract="0.40394374"/>
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                           xFract="0.2500"
                           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="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50980569"
                           y3="0.01036"
                           yFract="0.00122749"
                           z3="6.33078"
                           zFract="0.28491359"/>
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                           xFract="0.2691019"
                           y3="-0.11754"
                           yFract="-0.01392654"
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                           zFract="0.38057831"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a43" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
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                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
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                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
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                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.19261"
                           xFract="0.02282109"
                           y3="4.60928"
                           yFract="0.54612322"
                           z3="10.16919"
                           zFract="0.45765932"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.15381"
                           xFract="0.25519076"
                           y3="4.54171"
                           yFract="0.5381173"
                           z3="8.85525"
                           zFract="0.3985261"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05383"
                           xFract="0.00637796"
                           y3="4.1918"
                           yFract="0.49665877"
                           z3="6.25289"
                           zFract="0.28140819"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.3276"
                           xFract="0.51274882"
                           y3="6.27234"
                           yFract="0.74316825"
                           z3="8.40652"
                           zFract="0.37833123"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.06981"
                           xFract="0.00827133"
                           y3="-0.00369"
                           yFract="-0.0004372"
                           z3="6.3637"
                           zFract="0.28639514"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33731"
                           xFract="0.75086611"
                           y3="4.18636"
                           yFract="0.49601422"
                           z3="4.23399"
                           zFract="0.1905486"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34987"
                           xFract="0.75235427"
                           y3="0.00291"
                           yFract="0.00034479"
                           z3="4.19115"
                           zFract="0.18862061"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.1800"
                           xFract="0.49526066"
                           y3="4.19214"
                           yFract="0.49669905"
                           z3="6.34143"
                           zFract="0.28539289"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00305"
                           xFract="0.00036137"
                           y3="6.32011"
                           yFract="0.7488282"
                           z3="4.24611"
                           zFract="0.19109406"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24182"
                           xFract="0.50258531"
                           y3="6.29044"
                           yFract="0.7453128"
                           z3="4.21337"
                           zFract="0.18962061"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.40374"
                           xFract="0.99570379"
                           y3="2.08452"
                           yFract="0.24698104"
                           z3="4.24748"
                           zFract="0.19115572"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.40769"
                           xFract="0.40375474"
                           y3="2.17926"
                           yFract="0.25820616"
                           z3="8.46131"
                           zFract="0.38079703"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11894"
                           xFract="0.25105924"
                           y3="-0.00143"
                           yFract="-0.00016943"
                           z3="4.19416"
                           zFract="0.18875608"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.10014"
                           xFract="0.24883175"
                           y3="2.12276"
                           yFract="0.25151185"
                           z3="6.34009"
                           zFract="0.28533258"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34046"
                           xFract="0.75123934"
                           y3="2.04819"
                           yFract="0.24267654"
                           z3="6.44416"
                           zFract="0.2900162"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11565"
                           xFract="0.25066943"
                           y3="4.16771"
                           yFract="0.4938045"
                           z3="4.12653"
                           zFract="0.18571242"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1349"
                           xFract="0.25295024"
                           y3="6.27462"
                           yFract="0.74343839"
                           z3="6.37871"
                           zFract="0.28707066"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5853"
                           xFract="0.6617654"
                           y3="1.08006"
                           yFract="0.12796919"
                           z3="8.95022"
                           zFract="0.40280018"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.30747"
                           xFract="0.51036374"
                           y3="0.01195"
                           yFract="0.00141588"
                           z3="6.33469"
                           zFract="0.28508956"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.28298"
                           xFract="0.27049526"
                           y3="-0.12013"
                           yFract="-0.01423341"
                           z3="8.45996"
                           zFract="0.38073627"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.08669"
                           xFract="0.01027133"
                           y3="2.04248"
                           yFract="0.2420"
                           z3="8.68726"
                           zFract="0.3909658"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.12326"
                           xFract="0.72550474"
                           y3="4.06786"
                           yFract="0.48197393"
                           z3="8.58991"
                           zFract="0.38658461"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.06146"
                           xFract="0.95514929"
                           y3="6.66898"
                           yFract="0.79016351"
                           z3="8.63389"
                           zFract="0.38856391"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22576"
                           xFract="0.50068246"
                           y3="2.11759"
                           yFract="0.25089929"
                           z3="4.20984"
                           zFract="0.18946175"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.37143"
                           xFract="0.75490877"
                           y3="6.29292"
                           yFract="0.74560664"
                           z3="6.3923"
                           zFract="0.28768227"/>
                     <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="8.41654"
                           xFract="0.99722038"
                           y3="2.13191"
                           yFract="0.25259597"
                           z3="6.45654"
                           zFract="0.29057336"/>
                     <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="2.13733"
                           xFract="0.25323815"
                           y3="0.13697"
                           yFract="0.01622867"
                           z3="6.25579"
                           zFract="0.2815387"/>
                     <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="8.28623"
                           xFract="0.98178081"
                           y3="8.42674"
                           yFract="0.99842891"
                           z3="4.26783"
                           zFract="0.19207156"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.31855"
                           xFract="0.03774289"
                           y3="0.03446"
                           yFract="0.00408294"
                           z3="8.48315"
                           zFract="0.38177993"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.05642"
                           xFract="0.24365166"
                           y3="2.06669"
                           yFract="0.24486848"
                           z3="4.10854"
                           zFract="0.18490279"/>
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                           x3="1.80265"
                           xFract="0.21358412"
                           y3="2.75482"
                           yFract="0.32640047"
                           z3="9.26563"
                           zFract="0.41699505"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.24437"
                           xFract="0.50288744"
                           y3="2.13654"
                           yFract="0.25314455"
                           z3="6.39313"
                           zFract="0.28771962"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.7602109"
                           y3="0.0527"
                           yFract="0.00624408"
                           z3="6.15631"
                           zFract="0.27706166"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.52275"
                           y3="8.3900"
                           yFract="0.99407583"
                           z3="4.19289"
                           zFract="0.18869892"/>
                     <atom elementType="O"
                           id="a58"
                           x3="4.27997"
                           xFract="0.50710545"
                           y3="-0.18034"
                           yFract="-0.0213673"
                           z3="8.46989"
                           zFract="0.38118317"/>
                     <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="6.3482"
                           xFract="0.7521564"
                           y3="2.17227"
                           yFract="0.25737796"
                           z3="4.1276"
                           zFract="0.18576058"/>
                     <atom elementType="O"
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                           x3="6.76219"
                           xFract="0.80120735"
                           y3="2.45953"
                           yFract="0.29141351"
                           z3="9.37564"
                           zFract="0.42194599"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.124">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.74298578"
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                           yFract="0.7500"
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                           y3="6.29082"
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                           z3="0.0000"
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                           y3="4.16742"
                           yFract="0.49377014"
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                           xFract="0.25314573"
                           y3="6.27637"
                           yFract="0.74364573"
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                           y3="1.08038"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
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                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
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                     <bond atomRefs2="a37 a51" order="S"/>
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                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
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                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
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                     <bond atomRefs2="a41 a75" 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.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.17583"
                           xFract="0.02083294"
                           y3="4.59463"
                           yFract="0.54438744"
                           z3="10.17504"
                           zFract="0.45792259"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14361"
                           xFract="0.25398223"
                           y3="4.54143"
                           yFract="0.53808412"
                           z3="8.86624"
                           zFract="0.3990207"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05963"
                           xFract="0.00706517"
                           y3="4.19393"
                           yFract="0.49691114"
                           z3="6.25326"
                           zFract="0.28142484"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.31146"
                           xFract="0.51083649"
                           y3="6.26708"
                           yFract="0.74254502"
                           z3="8.41921"
                           zFract="0.37890234"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.07731"
                           xFract="0.00915995"
                           y3="-0.00057"
                           yFract="-0.00006754"
                           z3="6.36041"
                           zFract="0.28624707"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.33981"
                           xFract="0.75116232"
                           y3="4.18843"
                           yFract="0.49625948"
                           z3="4.23601"
                           zFract="0.19063951"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.35343"
                           xFract="0.75277607"
                           y3="0.00644"
                           yFract="0.00076303"
                           z3="4.19366"
                           zFract="0.18873357"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18179"
                           xFract="0.49547275"
                           y3="4.19578"
                           yFract="0.49713033"
                           z3="6.34323"
                           zFract="0.2854739"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00566"
                           xFract="0.00067062"
                           y3="6.31901"
                           yFract="0.74869787"
                           z3="4.2439"
                           zFract="0.1909946"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24597"
                           xFract="0.50307701"
                           y3="6.29194"
                           yFract="0.74549052"
                           z3="4.21529"
                           zFract="0.18970702"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.40397"
                           xFract="0.99573104"
                           y3="2.08618"
                           yFract="0.24717773"
                           z3="4.24596"
                           zFract="0.19108731"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.38895"
                           xFract="0.40153436"
                           y3="2.22103"
                           yFract="0.26315521"
                           z3="8.43757"
                           zFract="0.37972862"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12375"
                           xFract="0.25162915"
                           y3="0.00058"
                           yFract="0.00006872"
                           z3="4.1880"
                           zFract="0.18847885"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.0960"
                           xFract="0.24834123"
                           y3="2.12249"
                           yFract="0.25147986"
                           z3="6.33703"
                           zFract="0.28519487"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34845"
                           xFract="0.75218602"
                           y3="2.04952"
                           yFract="0.24283412"
                           z3="6.44953"
                           zFract="0.29025788"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11834"
                           xFract="0.25098815"
                           y3="4.16713"
                           yFract="0.49373578"
                           z3="4.12757"
                           zFract="0.18575923"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14135"
                           xFract="0.25371445"
                           y3="6.28061"
                           yFract="0.7441481"
                           z3="6.36936"
                           zFract="0.28664986"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.57269"
                           xFract="0.66027133"
                           y3="1.08086"
                           yFract="0.12806398"
                           z3="8.93861"
                           zFract="0.40227768"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.31138"
                           xFract="0.51082701"
                           y3="0.01036"
                           yFract="0.00122749"
                           z3="6.3372"
                           zFract="0.28520252"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.2812"
                           xFract="0.27028436"
                           y3="-0.11766"
                           yFract="-0.01394076"
                           z3="8.4608"
                           zFract="0.38077408"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.08493"
                           xFract="0.0100628"
                           y3="2.0510"
                           yFract="0.24300948"
                           z3="8.70309"
                           zFract="0.39167822"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.11808"
                           xFract="0.724891"
                           y3="4.07179"
                           yFract="0.48243957"
                           z3="8.58925"
                           zFract="0.38655491"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.05461"
                           xFract="0.95433768"
                           y3="6.67843"
                           yFract="0.79128318"
                           z3="8.63553"
                           zFract="0.38863771"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.22963"
                           xFract="0.501141"
                           y3="2.12285"
                           yFract="0.25152251"
                           z3="4.21272"
                           zFract="0.18959136"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.37531"
                           xFract="0.75536848"
                           y3="6.29512"
                           yFract="0.7458673"
                           z3="6.38899"
                           zFract="0.2875333"/>
                     <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="8.42604"
                           xFract="0.99834597"
                           y3="2.13555"
                           yFract="0.25302725"
                           z3="6.45962"
                           zFract="0.29071197"/>
                     <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="2.1411"
                           xFract="0.25368483"
                           y3="0.13827"
                           yFract="0.0163827"
                           z3="6.24795"
                           zFract="0.28118587"/>
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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="8.28799"
                           xFract="0.98198934"
                           y3="8.42783"
                           yFract="0.99855806"
                           z3="4.2656"
                           zFract="0.1919712"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.31982"
                           xFract="0.03789336"
                           y3="0.03645"
                           yFract="0.00431872"
                           z3="8.47374"
                           zFract="0.38135644"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24415403"
                           y3="2.07206"
                           yFract="0.24550474"
                           z3="4.10732"
                           zFract="0.18484788"/>
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                           xFract="0.21371564"
                           y3="2.75565"
                           yFract="0.32649882"
                           z3="9.31644"
                           zFract="0.41928173"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.5025545"
                           y3="2.12911"
                           yFract="0.25226422"
                           z3="6.42045"
                           zFract="0.28894914"/>
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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="0.76101659"
                           y3="0.06189"
                           yFract="0.00733294"
                           z3="6.16208"
                           zFract="0.27732133"/>
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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="0.52308531"
                           y3="8.3954"
                           yFract="0.99471564"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.15701"
                           xFract="0.01860308"
                           y3="4.58929"
                           yFract="0.54375474"
                           z3="10.16146"
                           zFract="0.45731143"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1284"
                           xFract="0.25218009"
                           y3="4.52005"
                           yFract="0.53555095"
                           z3="8.88186"
                           zFract="0.39972367"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.06517"
                           xFract="0.00772156"
                           y3="4.19739"
                           yFract="0.49732109"
                           z3="6.25348"
                           zFract="0.28143474"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.28521"
                           xFract="0.5077263"
                           y3="6.26585"
                           yFract="0.74239929"
                           z3="8.45461"
                           zFract="0.3804955"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.07719"
                           xFract="0.00914573"
                           y3="0.00325"
                           yFract="0.00038507"
                           z3="6.36118"
                           zFract="0.28628173"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34661"
                           xFract="0.75196801"
                           y3="4.18719"
                           yFract="0.49611256"
                           z3="4.23841"
                           zFract="0.19074752"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36175"
                           xFract="0.75376185"
                           y3="0.00976"
                           yFract="0.0011564"
                           z3="4.19149"
                           zFract="0.18863591"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18872"
                           xFract="0.49629384"
                           y3="4.20297"
                           yFract="0.49798223"
                           z3="6.34354"
                           zFract="0.28548785"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00537"
                           xFract="0.00063626"
                           y3="6.32225"
                           yFract="0.74908175"
                           z3="4.2449"
                           zFract="0.1910396"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2524"
                           xFract="0.50383886"
                           y3="6.2941"
                           yFract="0.74574645"
                           z3="4.2217"
                           zFract="0.1899955"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.40144"
                           xFract="0.99543128"
                           y3="2.08674"
                           yFract="0.24724408"
                           z3="4.24555"
                           zFract="0.19106886"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.3652"
                           xFract="0.39872038"
                           y3="2.26937"
                           yFract="0.2688827"
                           z3="8.40141"
                           zFract="0.37810126"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12886"
                           xFract="0.2522346"
                           y3="0.00182"
                           yFract="0.00021564"
                           z3="4.18794"
                           zFract="0.18847615"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.09042"
                           xFract="0.24768009"
                           y3="2.12211"
                           yFract="0.25143483"
                           z3="6.32885"
                           zFract="0.28482673"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.35428"
                           xFract="0.75287678"
                           y3="2.05023"
                           yFract="0.24291825"
                           z3="6.45627"
                           zFract="0.29056121"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12016"
                           xFract="0.25120379"
                           y3="4.17044"
                           yFract="0.49412796"
                           z3="4.13036"
                           zFract="0.18588479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14975"
                           xFract="0.25470972"
                           y3="6.28197"
                           yFract="0.74430924"
                           z3="6.3587"
                           zFract="0.28617012"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.55619"
                           xFract="0.65831635"
                           y3="1.07856"
                           yFract="0.12779147"
                           z3="8.93097"
                           zFract="0.40193384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="4.31876"
                           xFract="0.51170142"
                           y3="0.00254"
                           yFract="0.00030095"
                           z3="6.34224"
                           zFract="0.28542934"/>
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                           id="a35"
                           x3="2.26207"
                           xFract="0.26801777"
                           y3="-0.10465"
                           yFract="-0.01239929"
                           z3="8.4592"
                           zFract="0.38070207"/>
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                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a37"
                           x3="0.07646"
                           xFract="0.00905924"
                           y3="2.05082"
                           yFract="0.24298815"
                           z3="8.71939"
                           zFract="0.39241179"/>
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                           x3="6.11832"
                           xFract="0.72491943"
                           y3="4.07203"
                           yFract="0.48246801"
                           z3="8.58713"
                           zFract="0.3864595"/>
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                           id="a39"
                           x3="8.04807"
                           xFract="0.9535628"
                           y3="6.7080"
                           yFract="0.79478673"
                           z3="8.6315"
                           zFract="0.38845635"/>
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                           xFract="0.50170142"
                           y3="2.12233"
                           yFract="0.2514609"
                           z3="4.21815"
                           zFract="0.18983573"/>
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                           x3="6.37411"
                           xFract="0.7552263"
                           y3="6.29898"
                           yFract="0.74632464"
                           z3="6.38106"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.99989218"
                           y3="2.14449"
                           yFract="0.25408649"
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                           zFract="0.29079838"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.01648104"
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                           zFract="0.2810351"/>
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                           yFract="0.0000"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a39 a41" 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.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.16355"
                           xFract="0.01937796"
                           y3="4.59115"
                           yFract="0.54397512"
                           z3="10.16618"
                           zFract="0.45752385"/>
                     <atom elementType="Ni"
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                           x3="2.1337"
                           xFract="0.25280806"
                           y3="4.52749"
                           yFract="0.53643246"
                           z3="8.87642"
                           zFract="0.39947885"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.06324"
                           xFract="0.00749289"
                           y3="4.19618"
                           yFract="0.49717773"
                           z3="6.2534"
                           zFract="0.28143114"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29434"
                           xFract="0.50880806"
                           y3="6.26628"
                           yFract="0.74245024"
                           z3="8.44229"
                           zFract="0.37994104"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.07723"
                           xFract="0.00915047"
                           y3="0.00192"
                           yFract="0.00022749"
                           z3="6.36091"
                           zFract="0.28626958"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34425"
                           xFract="0.75168839"
                           y3="4.18762"
                           yFract="0.49616351"
                           z3="4.23758"
                           zFract="0.19071017"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.35885"
                           xFract="0.75341825"
                           y3="0.00861"
                           yFract="0.00102014"
                           z3="4.19224"
                           zFract="0.18866967"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18631"
                           xFract="0.49600829"
                           y3="4.20047"
                           yFract="0.49768602"
                           z3="6.34343"
                           zFract="0.2854829"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00547"
                           xFract="0.0006481"
                           y3="6.32113"
                           yFract="0.74894905"
                           z3="4.24455"
                           zFract="0.19102385"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25016"
                           xFract="0.50357346"
                           y3="6.29335"
                           yFract="0.74565758"
                           z3="4.21947"
                           zFract="0.18989514"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.40232"
                           xFract="0.99553555"
                           y3="2.08655"
                           yFract="0.24722156"
                           z3="4.24569"
                           zFract="0.19107516"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="3.37347"
                           xFract="0.39970024"
                           y3="2.25255"
                           yFract="0.26688981"
                           z3="8.41399"
                           zFract="0.37866742"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12708"
                           xFract="0.2520237"
                           y3="0.00139"
                           yFract="0.00016469"
                           z3="4.18796"
                           zFract="0.18847705"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.09236"
                           xFract="0.24790995"
                           y3="2.12224"
                           yFract="0.25145024"
                           z3="6.3317"
                           zFract="0.284955"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.35225"
                           xFract="0.75263626"
                           y3="2.04998"
                           yFract="0.24288863"
                           z3="6.45392"
                           zFract="0.29045545"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11953"
                           xFract="0.25112915"
                           y3="4.16929"
                           yFract="0.49399171"
                           z3="4.12939"
                           zFract="0.18584113"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.14683"
                           xFract="0.25436374"
                           y3="6.2815"
                           yFract="0.74425355"
                           z3="6.36241"
                           zFract="0.28633708"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.56193"
                           xFract="0.65899645"
                           y3="1.07936"
                           yFract="0.12788626"
                           z3="8.93363"
                           zFract="0.40205356"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.31619"
                           xFract="0.51139692"
                           y3="0.00526"
                           yFract="0.00062322"
                           z3="6.34049"
                           zFract="0.28535059"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.26873"
                           xFract="0.26880687"
                           y3="-0.10918"
                           yFract="-0.01293602"
                           z3="8.45975"
                           zFract="0.38072682"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.07941"
                           xFract="0.00940877"
                           y3="2.05088"
                           yFract="0.24299526"
                           z3="8.71372"
                           zFract="0.39215662"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.11824"
                           xFract="0.72490995"
                           y3="4.07195"
                           yFract="0.48245853"
                           z3="8.58787"
                           zFract="0.3864928"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.05034"
                           xFract="0.95383175"
                           y3="6.69772"
                           yFract="0.79356872"
                           z3="8.6329"
                           zFract="0.38851935"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23272"
                           xFract="0.50150711"
                           y3="2.12251"
                           yFract="0.25148223"
                           z3="4.21626"
                           zFract="0.18975068"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.37453"
                           xFract="0.75527607"
                           y3="6.29764"
                           yFract="0.74616588"
                           z3="6.38382"
                           zFract="0.28730063"/>
                     <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="8.43455"
                           xFract="0.99935427"
                           y3="2.14138"
                           yFract="0.25371801"
                           z3="6.46087"
                           zFract="0.29076823"/>
                     <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="2.1428"
                           xFract="0.25388626"
                           y3="0.13881"
                           yFract="0.01644668"
                           z3="6.24577"
                           zFract="0.28108776"/>
                     <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="8.29106"
                           xFract="0.98235308"
                           y3="8.42946"
                           yFract="0.99875118"
                           z3="4.2661"
                           zFract="0.1919937"/>
                     <atom elementType="O"
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                           x3="0.33196"
                           xFract="0.03933175"
                           y3="0.03032"
                           yFract="0.00359242"
                           z3="8.46952"
                           zFract="0.38116652"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24461611"
                           y3="2.07521"
                           yFract="0.24587796"
                           z3="4.10657"
                           zFract="0.18481413"/>
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                           xFract="0.21558768"
                           y3="2.76564"
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                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.14842"
                           xFract="0.01758531"
                           y3="4.58338"
                           yFract="0.5430545"
                           z3="10.17857"
                           zFract="0.45808146"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13155"
                           xFract="0.25255332"
                           y3="4.53185"
                           yFract="0.53694905"
                           z3="8.87892"
                           zFract="0.39959136"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.06469"
                           xFract="0.00766469"
                           y3="4.19861"
                           yFract="0.49746564"
                           z3="6.25423"
                           zFract="0.2814685"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.28969"
                           xFract="0.50825711"
                           y3="6.26744"
                           yFract="0.74258768"
                           z3="8.46631"
                           zFract="0.38102205"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.07325"
                           xFract="0.00867891"
                           y3="0.00325"
                           yFract="0.00038507"
                           z3="6.36218"
                           zFract="0.28632673"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34721"
                           xFract="0.7520391"
                           y3="4.18633"
                           yFract="0.49601066"
                           z3="4.23851"
                           zFract="0.19075203"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3607"
                           xFract="0.75363744"
                           y3="0.00941"
                           yFract="0.00111493"
                           z3="4.18949"
                           zFract="0.1885459"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.1915"
                           xFract="0.49662322"
                           y3="4.20687"
                           yFract="0.49844431"
                           z3="6.34456"
                           zFract="0.28553375"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00407"
                           xFract="0.00048223"
                           y3="6.32486"
                           yFract="0.749391"
                           z3="4.24684"
                           zFract="0.19112691"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25356"
                           xFract="0.5039763"
                           y3="6.29471"
                           yFract="0.74581872"
                           z3="4.22158"
                           zFract="0.1899901"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.40053"
                           xFract="0.99532346"
                           y3="2.08657"
                           yFract="0.24722393"
                           z3="4.24623"
                           zFract="0.19109946"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.36356"
                           xFract="0.39852607"
                           y3="2.26941"
                           yFract="0.26888744"
                           z3="8.39269"
                           zFract="0.37770882"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12916"
                           xFract="0.25227014"
                           y3="0.00131"
                           yFract="0.00015521"
                           z3="4.19202"
                           zFract="0.18865977"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.08968"
                           xFract="0.24759242"
                           y3="2.12101"
                           yFract="0.2513045"
                           z3="6.32465"
                           zFract="0.28463771"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.35298"
                           xFract="0.75272275"
                           y3="2.04973"
                           yFract="0.242859"
                           z3="6.45761"
                           zFract="0.29062151"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1200"
                           xFract="0.25118483"
                           y3="4.17282"
                           yFract="0.49440995"
                           z3="4.13067"
                           zFract="0.18589874"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15314"
                           xFract="0.25511137"
                           y3="6.27922"
                           yFract="0.74398341"
                           z3="6.35965"
                           zFract="0.28621287"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.54844"
                           xFract="0.6573981"
                           y3="1.07108"
                           yFract="0.12690521"
                           z3="8.93233"
                           zFract="0.40199505"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.32034"
                           xFract="0.51188863"
                           y3="-0.00269"
                           yFract="-0.00031872"
                           z3="6.34657"
                           zFract="0.28562421"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.26479"
                           xFract="0.26834005"
                           y3="-0.0983"
                           yFract="-0.01164692"
                           z3="8.45752"
                           zFract="0.38062646"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.07851"
                           xFract="0.00930213"
                           y3="2.04665"
                           yFract="0.24249408"
                           z3="8.72108"
                           zFract="0.39248785"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.11983"
                           xFract="0.72509834"
                           y3="4.0742"
                           yFract="0.48272512"
                           z3="8.58553"
                           zFract="0.38638749"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.04197"
                           xFract="0.95284005"
                           y3="6.7076"
                           yFract="0.79473934"
                           z3="8.62996"
                           zFract="0.38838704"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23476"
                           xFract="0.50174882"
                           y3="2.1188"
                           yFract="0.25104265"
                           z3="4.21973"
                           zFract="0.18990684"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.3695"
                           xFract="0.75468009"
                           y3="6.29953"
                           yFract="0.74638981"
                           z3="6.38115"
                           zFract="0.28718047"/>
                     <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="0.00062"
                           xFract="0.00007346"
                           y3="2.14682"
                           yFract="0.25436256"
                           z3="6.46174"
                           zFract="0.29080738"/>
                     <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="2.1418"
                           xFract="0.25376777"
                           y3="0.13905"
                           yFract="0.01647512"
                           z3="6.24595"
                           zFract="0.28109586"/>
                     <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="8.29524"
                           xFract="0.98284834"
                           y3="8.4314"
                           yFract="0.99898104"
                           z3="4.26814"
                           zFract="0.19208551"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.34282"
                           xFract="0.04061848"
                           y3="0.02931"
                           yFract="0.00347275"
                           z3="8.47086"
                           zFract="0.38122682"/>
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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="2.06731"
                           xFract="0.24494194"
                           y3="2.07717"
                           yFract="0.24611019"
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                           zFract="0.18481098"/>
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                           xFract="0.21708175"
                           y3="2.76967"
                           yFract="0.32815995"
                           z3="9.3708"
                           zFract="0.42172817"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50221209"
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                           yFract="0.25184479"
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                           zFract="0.2910108"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a53" 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.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</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="0.14383"
                           xFract="0.01704147"
                           y3="4.58415"
                           yFract="0.54314573"
                           z3="10.17629"
                           zFract="0.45797885"/>
                     <atom elementType="Ni"
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                           x3="2.13236"
                           xFract="0.25264929"
                           y3="4.53721"
                           yFract="0.53758412"
                           z3="8.87873"
                           zFract="0.39958281"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.06489"
                           xFract="0.00768839"
                           y3="4.1997"
                           yFract="0.49759479"
                           z3="6.25484"
                           zFract="0.28149595"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.28977"
                           xFract="0.50826659"
                           y3="6.26822"
                           yFract="0.74268009"
                           z3="8.47696"
                           zFract="0.38150135"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.07115"
                           xFract="0.00843009"
                           y3="0.00363"
                           yFract="0.00043009"
                           z3="6.36287"
                           zFract="0.28635779"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34802"
                           xFract="0.75213507"
                           y3="4.18593"
                           yFract="0.49596327"
                           z3="4.23876"
                           zFract="0.19076328"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36072"
                           xFract="0.75363981"
                           y3="0.00956"
                           yFract="0.0011327"
                           z3="4.18823"
                           zFract="0.1884892"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19363"
                           xFract="0.49687559"
                           y3="4.21018"
                           yFract="0.49883649"
                           z3="6.34545"
                           zFract="0.28557381"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00343"
                           xFract="0.0004064"
                           y3="6.32667"
                           yFract="0.74960545"
                           z3="4.24805"
                           zFract="0.19118137"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2548"
                           xFract="0.50412322"
                           y3="6.29528"
                           yFract="0.74588626"
                           z3="4.22119"
                           zFract="0.18997255"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39994"
                           xFract="0.99525355"
                           y3="2.08665"
                           yFract="0.24723341"
                           z3="4.24666"
                           zFract="0.19111881"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.36001"
                           xFract="0.39810545"
                           y3="2.27413"
                           yFract="0.26944668"
                           z3="8.38387"
                           zFract="0.37731188"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12981"
                           xFract="0.25234716"
                           y3="0.00109"
                           yFract="0.00012915"
                           z3="4.19427"
                           zFract="0.18876103"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.0886"
                           xFract="0.24746445"
                           y3="2.12036"
                           yFract="0.25122749"
                           z3="6.32118"
                           zFract="0.28448155"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.35289"
                           xFract="0.75271209"
                           y3="2.04952"
                           yFract="0.24283412"
                           z3="6.45923"
                           zFract="0.29069442"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12016"
                           xFract="0.25120379"
                           y3="4.17453"
                           yFract="0.49461256"
                           z3="4.13094"
                           zFract="0.18591089"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15625"
                           xFract="0.25547986"
                           y3="6.27779"
                           yFract="0.74381398"
                           z3="6.3595"
                           zFract="0.28620612"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5425"
                           xFract="0.65669431"
                           y3="1.06676"
                           yFract="0.12639336"
                           z3="8.93266"
                           zFract="0.4020099"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.32188"
                           xFract="0.51207109"
                           y3="-0.00679"
                           yFract="-0.0008045"
                           z3="6.34999"
                           zFract="0.28577813"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.26639"
                           xFract="0.26852962"
                           y3="-0.09344"
                           yFract="-0.01107109"
                           z3="8.45642"
                           zFract="0.38057696"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.07985"
                           xFract="0.0094609"
                           y3="2.0445"
                           yFract="0.24223934"
                           z3="8.72409"
                           zFract="0.39262331"/>
                     <atom elementType="Zn"
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                           x3="6.12062"
                           xFract="0.72519194"
                           y3="4.07537"
                           yFract="0.48286374"
                           z3="8.58457"
                           zFract="0.38634428"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.03724"
                           xFract="0.95227962"
                           y3="6.70975"
                           yFract="0.79499408"
                           z3="8.62869"
                           zFract="0.38832988"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23541"
                           xFract="0.50182583"
                           y3="2.11677"
                           yFract="0.25080213"
                           z3="4.2212"
                           zFract="0.189973"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.36649"
                           xFract="0.75432346"
                           y3="6.30013"
                           yFract="0.7464609"
                           z3="6.38077"
                           zFract="0.28716337"/>
                     <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="0.00259"
                           xFract="0.00030687"
                           y3="2.14884"
                           yFract="0.2546019"
                           z3="6.46205"
                           zFract="0.29082133"/>
                     <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="2.14078"
                           xFract="0.25364692"
                           y3="0.13895"
                           yFract="0.01646327"
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                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" 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.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.12536"
                           xFract="0.01485308"
                           y3="4.58654"
                           yFract="0.54342891"
                           z3="10.17094"
                           zFract="0.45773807"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13343"
                           xFract="0.25277607"
                           y3="4.55559"
                           yFract="0.53976185"
                           z3="8.88029"
                           zFract="0.39965302"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.06522"
                           xFract="0.00772749"
                           y3="4.20378"
                           yFract="0.4980782"
                           z3="6.25771"
                           zFract="0.28162511"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.28883"
                           xFract="0.50815521"
                           y3="6.27161"
                           yFract="0.74308175"
                           z3="8.51986"
                           zFract="0.38343204"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.06352"
                           xFract="0.00752607"
                           y3="0.00492"
                           yFract="0.00058294"
                           z3="6.36632"
                           zFract="0.28651305"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35092"
                           xFract="0.75247867"
                           y3="4.18486"
                           yFract="0.49583649"
                           z3="4.23964"
                           zFract="0.19080288"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36045"
                           xFract="0.75360782"
                           y3="0.01003"
                           yFract="0.00118839"
                           z3="4.18347"
                           zFract="0.18827498"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20096"
                           xFract="0.49774408"
                           y3="4.22379"
                           yFract="0.50044905"
                           z3="6.34958"
                           zFract="0.28575968"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00151"
                           xFract="0.00017891"
                           y3="6.33364"
                           yFract="0.75043128"
                           z3="4.25295"
                           zFract="0.19140189"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25895"
                           xFract="0.50461493"
                           y3="6.29727"
                           yFract="0.74612204"
                           z3="4.21467"
                           zFract="0.18967912"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39835"
                           xFract="0.99506517"
                           y3="2.08722"
                           yFract="0.24730095"
                           z3="4.24879"
                           zFract="0.19121467"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.34547"
                           xFract="0.3963827"
                           y3="2.29043"
                           yFract="0.27137796"
                           z3="8.35122"
                           zFract="0.37584248"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13197"
                           xFract="0.25260308"
                           y3="-0.00015"
                           yFract="-0.00001777"
                           z3="4.20283"
                           zFract="0.18914626"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.08399"
                           xFract="0.24691825"
                           y3="2.11812"
                           yFract="0.25096209"
                           z3="6.30695"
                           zFract="0.28384113"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.35242"
                           xFract="0.7526564"
                           y3="2.04869"
                           yFract="0.24273578"
                           z3="6.46612"
                           zFract="0.2910045"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12102"
                           xFract="0.25130569"
                           y3="4.18129"
                           yFract="0.49541351"
                           z3="4.13118"
                           zFract="0.18592169"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.16879"
                           xFract="0.25696564"
                           y3="6.27199"
                           yFract="0.74312678"
                           z3="6.36067"
                           zFract="0.28625878"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.52179"
                           xFract="0.65424052"
                           y3="1.05202"
                           yFract="0.12464692"
                           z3="8.9360"
                           zFract="0.40216022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.32733"
                           xFract="0.51271682"
                           y3="-0.02369"
                           yFract="-0.00280687"
                           z3="6.36427"
                           zFract="0.28642079"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.27677"
                           xFract="0.26975948"
                           y3="-0.07481"
                           yFract="-0.00886374"
                           z3="8.45233"
                           zFract="0.38039289"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.08829"
                           xFract="0.0104609"
                           y3="2.03706"
                           yFract="0.24135782"
                           z3="8.73696"
                           zFract="0.39320252"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.12421"
                           xFract="0.7256173"
                           y3="4.07844"
                           yFract="0.48322749"
                           z3="8.58195"
                           zFract="0.38622637"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.0193"
                           xFract="0.95015403"
                           y3="6.71549"
                           yFract="0.79567417"
                           z3="8.62462"
                           zFract="0.38814671"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23758"
                           xFract="0.50208294"
                           y3="2.10883"
                           yFract="0.24986137"
                           z3="4.22697"
                           zFract="0.19023267"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.35361"
                           xFract="0.75279739"
                           y3="6.30192"
                           yFract="0.74667299"
                           z3="6.38056"
                           zFract="0.28715392"/>
                     <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="0.00889"
                           xFract="0.00105332"
                           y3="2.15599"
                           yFract="0.25544905"
                           z3="6.46274"
                           zFract="0.29085239"/>
                     <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="2.13615"
                           xFract="0.25309834"
                           y3="0.13769"
                           yFract="0.01631398"
                           z3="6.2470"
                           zFract="0.28114311"/>
                     <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="8.30384"
                           xFract="0.9838673"
                           y3="8.4359"
                           yFract="0.99951422"
                           z3="4.27284"
                           zFract="0.19229703"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.35446"
                           xFract="0.04199763"
                           y3="0.03563"
                           yFract="0.00422156"
                           z3="8.47993"
                           zFract="0.38163501"/>
                     <atom elementType="O"
                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.07157"
                           xFract="0.24544668"
                           y3="2.0821"
                           yFract="0.24669431"
                           z3="4.10734"
                           zFract="0.18484878"/>
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                           xFract="0.21910782"
                           y3="2.77294"
                           yFract="0.32854739"
                           z3="9.3932"
                           zFract="0.42273627"/>
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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="0.50203081"
                           y3="2.13318"
                           yFract="0.25274645"
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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="0.76164455"
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                           yFract="0.00887204"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.52241351"
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                           xFract="0.5045"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75206872"
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                           yFract="0.25744076"
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                           xFract="0.79632109"
                           y3="2.43514"
                           yFract="0.2885237"
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                           xFract="0.0000"
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                           xFract="0.0025936"
                           y3="6.26499"
                           yFract="0.74229739"
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                           zFract="0.28969622"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08847"
                           xFract="0.24744905"
                           y3="4.08158"
                           yFract="0.48359953"
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                           zFract="0.27422322"/>
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
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                           xFract="0.98332701"
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                           xFract="0.04042891"
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                           xFract="0.2500"
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                           xFract="0.25007701"
                           y3="6.32828"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" 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.135">
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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="0.0131872"
                           y3="4.58673"
                           yFract="0.54345142"
                           z3="10.17537"
                           zFract="0.45793744"/>
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                           xFract="0.25230095"
                           y3="4.56256"
                           yFract="0.54058768"
                           z3="8.88667"
                           zFract="0.39994014"/>
                     <atom elementType="Ni"
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                           x3="0.06441"
                           xFract="0.00763152"
                           y3="4.20627"
                           yFract="0.49837322"
                           z3="6.26087"
                           zFract="0.28176733"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.28527"
                           xFract="0.50773341"
                           y3="6.2748"
                           yFract="0.74345972"
                           z3="8.55259"
                           zFract="0.38490504"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05958"
                           xFract="0.00705924"
                           y3="0.00545"
                           yFract="0.00064573"
                           z3="6.37049"
                           zFract="0.28670072"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35236"
                           xFract="0.75264929"
                           y3="4.18523"
                           yFract="0.49588033"
                           z3="4.24004"
                           zFract="0.19082088"/>
                     <atom elementType="Ni"
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                           x3="6.35942"
                           xFract="0.75348578"
                           y3="0.01012"
                           yFract="0.00119905"
                           z3="4.18048"
                           zFract="0.18814041"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20375"
                           xFract="0.49807464"
                           y3="4.23475"
                           yFract="0.50174763"
                           z3="6.35393"
                           zFract="0.28595545"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00153"
                           xFract="0.00018128"
                           y3="6.33828"
                           yFract="0.75098104"
                           z3="4.2567"
                           zFract="0.19157066"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.26028"
                           xFract="0.50477251"
                           y3="6.29815"
                           yFract="0.7462263"
                           z3="4.19874"
                           zFract="0.1889622"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39882"
                           xFract="0.99512085"
                           y3="2.08828"
                           yFract="0.24742654"
                           z3="4.25133"
                           zFract="0.19132898"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="a22"
                           x3="3.33381"
                           xFract="0.39500118"
                           y3="2.29683"
                           yFract="0.27213626"
                           z3="8.33264"
                           zFract="0.3750063"/>
                     <atom elementType="Cu"
                           id="a23"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.1325"
                           xFract="0.25266588"
                           y3="-0.00191"
                           yFract="-0.0002263"
                           z3="4.20824"
                           zFract="0.18938974"/>
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                           xFract="0.24644194"
                           y3="2.11728"
                           yFract="0.25086256"
                           z3="6.29546"
                           zFract="0.28332403"/>
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                           xFract="0.75259123"
                           y3="2.04811"
                           yFract="0.24266706"
                           z3="6.47215"
                           zFract="0.29127588"/>
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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="a28"
                           x3="2.12215"
                           xFract="0.25143957"
                           y3="4.1862"
                           yFract="0.49599526"
                           z3="4.12949"
                           zFract="0.18584563"/>
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                           id="a29"
                           x3="2.17839"
                           xFract="0.25810308"
                           y3="6.26745"
                           yFract="0.74258886"
                           z3="6.36549"
                           zFract="0.2864757"/>
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                           id="a30"
                           x3="5.51321"
                           xFract="0.65322393"
                           y3="1.04666"
                           yFract="0.12401185"
                           z3="8.94305"
                           zFract="0.4024775"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.32983"
                           xFract="0.51301303"
                           y3="-0.03746"
                           yFract="-0.00443839"
                           z3="6.37635"
                           zFract="0.28696445"/>
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                           x3="2.29343"
                           xFract="0.27173341"
                           y3="-0.06263"
                           yFract="-0.00742062"
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                           zFract="0.38028758"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.10145"
                           xFract="0.01202014"
                           y3="2.03407"
                           yFract="0.24100355"
                           z3="8.74843"
                           zFract="0.39371872"/>
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                           xFract="0.72604976"
                           y3="4.07706"
                           yFract="0.48306398"
                           z3="8.58272"
                           zFract="0.38626103"/>
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                           x3="8.00811"
                           xFract="0.9488282"
                           y3="6.7133"
                           yFract="0.79541469"
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                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a57" order="S"/>
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                     <bond atomRefs2="a18 a21" order="S"/>
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                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
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                     <bond atomRefs2="a21 a76" order="S"/>
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                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a53" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" 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.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.10331"
                           xFract="0.01224052"
                           y3="4.59517"
                           yFract="0.54445142"
                           z3="10.16347"
                           zFract="0.45740189"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12583"
                           xFract="0.25187559"
                           y3="4.56645"
                           yFract="0.54104858"
                           z3="8.89267"
                           zFract="0.40021017"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.06343"
                           xFract="0.0075154"
                           y3="4.20802"
                           yFract="0.49858057"
                           z3="6.26392"
                           zFract="0.28190459"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27963"
                           xFract="0.50706517"
                           y3="6.27618"
                           yFract="0.74362322"
                           z3="8.58316"
                           zFract="0.38628083"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05749"
                           xFract="0.00681161"
                           y3="0.00572"
                           yFract="0.00067773"
                           z3="6.37629"
                           zFract="0.28696175"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35411"
                           xFract="0.75285664"
                           y3="4.18532"
                           yFract="0.495891"
                           z3="4.24061"
                           zFract="0.19084653"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.35945"
                           xFract="0.75348934"
                           y3="0.01047"
                           yFract="0.00124052"
                           z3="4.1786"
                           zFract="0.18805581"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20483"
                           xFract="0.49820261"
                           y3="4.24385"
                           yFract="0.50282583"
                           z3="6.35744"
                           zFract="0.28611341"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00272"
                           xFract="0.00032227"
                           y3="6.3417"
                           yFract="0.75138626"
                           z3="4.26004"
                           zFract="0.19172097"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2603"
                           xFract="0.50477488"
                           y3="6.2980"
                           yFract="0.74620853"
                           z3="4.17994"
                           zFract="0.18811611"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.40002"
                           xFract="0.99526303"
                           y3="2.08942"
                           yFract="0.24756161"
                           z3="4.25426"
                           zFract="0.19146085"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.32354"
                           xFract="0.39378436"
                           y3="2.3011"
                           yFract="0.27264218"
                           z3="8.31981"
                           zFract="0.37442889"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.13219"
                           xFract="0.25262915"
                           y3="-0.0038"
                           yFract="-0.00045024"
                           z3="4.21128"
                           zFract="0.18952655"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.07603"
                           xFract="0.24597512"
                           y3="2.11741"
                           yFract="0.25087796"
                           z3="6.28529"
                           zFract="0.28286634"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.35142"
                           xFract="0.75253791"
                           y3="2.04803"
                           yFract="0.24265758"
                           z3="6.47806"
                           zFract="0.29154185"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12347"
                           xFract="0.25159597"
                           y3="4.19039"
                           yFract="0.49649171"
                           z3="4.12742"
                           zFract="0.18575248"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.18584"
                           xFract="0.25898578"
                           y3="6.26387"
                           yFract="0.74216469"
                           z3="6.37162"
                           zFract="0.28675158"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.50863"
                           xFract="0.65268128"
                           y3="1.04454"
                           yFract="0.12376066"
                           z3="8.95075"
                           zFract="0.40282403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.33145"
                           xFract="0.51320498"
                           y3="-0.04967"
                           yFract="-0.00588507"
                           z3="6.38591"
                           zFract="0.28739469"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.30103"
                           xFract="0.27263389"
                           y3="-0.05274"
                           yFract="-0.00624882"
                           z3="8.44903"
                           zFract="0.38024437"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.11351"
                           xFract="0.01344905"
                           y3="2.03295"
                           yFract="0.24087085"
                           z3="8.76004"
                           zFract="0.39424122"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.1308"
                           xFract="0.7263981"
                           y3="4.07456"
                           yFract="0.48276777"
                           z3="8.58491"
                           zFract="0.38635959"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.00336"
                           xFract="0.9482654"
                           y3="6.71434"
                           yFract="0.79553791"
                           z3="8.62361"
                           zFract="0.38810126"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23825"
                           xFract="0.50216232"
                           y3="2.09925"
                           yFract="0.2487263"
                           z3="4.23473"
                           zFract="0.19058191"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.33121"
                           xFract="0.75014336"
                           y3="6.30103"
                           yFract="0.74656754"
                           z3="6.38719"
                           zFract="0.2874523"/>
                     <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="2.16092"
                           yFract="0.25603318"
                           z3="6.46018"
                           zFract="0.29073717"/>
                     <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="2.12734"
                           xFract="0.2520545"
                           y3="0.13088"
                           yFract="0.01550711"
                           z3="6.24625"
                           zFract="0.28110936"/>
                     <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="8.30806"
                           xFract="0.9843673"
                           y3="0.00026"
                           yFract="0.00003081"
                           z3="4.27516"
                           zFract="0.19240144"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.35089"
                           xFract="0.04157464"
                           y3="0.04293"
                           yFract="0.00508649"
                           z3="8.49398"
                           zFract="0.38226733"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24566351"
                           y3="2.09203"
                           yFract="0.24787085"
                           z3="4.10868"
                           zFract="0.18490909"/>
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                           xFract="0.22000237"
                           y3="2.78065"
                           yFract="0.3294609"
                           z3="9.38376"
                           zFract="0.42231143"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5023519"
                           y3="2.14946"
                           yFract="0.25467536"
                           z3="6.53321"
                           zFract="0.29402385"/>
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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="0.76119787"
                           y3="0.07513"
                           yFract="0.00890166"
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                           zFract="0.27620882"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.52238389"
                           y3="8.43245"
                           yFract="0.99910545"
                           z3="4.20484"
                           zFract="0.18923672"/>
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                           xFract="0.50375592"
                           y3="-0.26135"
                           yFract="-0.03096564"
                           z3="8.48597"
                           zFract="0.38190684"/>
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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="6.3498"
                           xFract="0.75234597"
                           y3="2.17048"
                           yFract="0.25716588"
                           z3="4.1327"
                           zFract="0.1859901"/>
                     <atom elementType="O"
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                           x3="6.71302"
                           xFract="0.79538152"
                           y3="2.41617"
                           yFract="0.28627607"
                           z3="9.30301"
                           zFract="0.41867732"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="0.01343"
                           xFract="0.00159123"
                           y3="6.26721"
                           yFract="0.74256043"
                           z3="6.44431"
                           zFract="0.29002295"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.138">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.59656"
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                           yFract="0.74360664"
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                           yFract="0.00127725"
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                           y3="4.24587"
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
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                           xFract="0.0000"
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                           yFract="0.75144668"
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                           y3="6.29737"
                           yFract="0.74613389"
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                           z3="0.0000"
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                           xFract="0.99532583"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           y3="4.19147"
                           yFract="0.49661967"
                           z3="4.12684"
                           zFract="0.18572637"/>
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                           xFract="0.25914218"
                           y3="6.26322"
                           yFract="0.74208768"
                           z3="6.37406"
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                           xFract="0.65264336"
                           y3="1.0446"
                           yFract="0.12376777"
                           z3="8.95312"
                           zFract="0.40293069"/>
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                     <bond atomRefs2="a32 a46" order="S"/>
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                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
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                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" 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.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.09047"
                           xFract="0.01071919"
                           y3="4.60413"
                           yFract="0.54551303"
                           z3="10.1625"
                           zFract="0.45735824"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12373"
                           xFract="0.25162678"
                           y3="4.57356"
                           yFract="0.541891"
                           z3="8.89603"
                           zFract="0.40036139"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.06228"
                           xFract="0.00737915"
                           y3="4.20915"
                           yFract="0.49871445"
                           z3="6.2679"
                           zFract="0.28208371"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.27523"
                           xFract="0.50654384"
                           y3="6.27669"
                           yFract="0.74368365"
                           z3="8.62388"
                           zFract="0.38811341"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05679"
                           xFract="0.00672867"
                           y3="0.0058"
                           yFract="0.0006872"
                           z3="6.38723"
                           zFract="0.2874541"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35674"
                           xFract="0.75316825"
                           y3="4.18354"
                           yFract="0.49568009"
                           z3="4.24251"
                           zFract="0.19093204"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36134"
                           xFract="0.75371327"
                           y3="0.01204"
                           yFract="0.00142654"
                           z3="4.17871"
                           zFract="0.18806076"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20376"
                           xFract="0.49807583"
                           y3="4.2519"
                           yFract="0.50377962"
                           z3="6.35881"
                           zFract="0.28617507"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00593"
                           xFract="0.00070261"
                           y3="6.3433"
                           yFract="0.75157583"
                           z3="4.2643"
                           zFract="0.19191269"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25758"
                           xFract="0.50445261"
                           y3="6.29429"
                           yFract="0.74576896"
                           z3="4.15425"
                           zFract="0.18695995"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.40228"
                           xFract="0.99553081"
                           y3="2.09072"
                           yFract="0.24771564"
                           z3="4.25948"
                           zFract="0.19169577"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.31434"
                           xFract="0.39269431"
                           y3="2.30441"
                           yFract="0.27303436"
                           z3="8.31062"
                           zFract="0.3740153"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12976"
                           xFract="0.25234123"
                           y3="-0.00666"
                           yFract="-0.0007891"
                           z3="4.20886"
                           zFract="0.18941764"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.07099"
                           xFract="0.24537796"
                           y3="2.11959"
                           yFract="0.25113626"
                           z3="6.27421"
                           zFract="0.28236769"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.35033"
                           xFract="0.75240877"
                           y3="2.0501"
                           yFract="0.24290284"
                           z3="6.4864"
                           zFract="0.29191719"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12564"
                           xFract="0.25185308"
                           y3="4.19524"
                           yFract="0.49706635"
                           z3="4.12504"
                           zFract="0.18564536"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.19051"
                           xFract="0.2595391"
                           y3="6.26167"
                           yFract="0.74190403"
                           z3="6.38356"
                           zFract="0.28728893"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.50841"
                           xFract="0.65265521"
                           y3="1.04513"
                           yFract="0.12383057"
                           z3="8.96152"
                           zFract="0.40330873"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.33177"
                           xFract="0.51324289"
                           y3="-0.06476"
                           yFract="-0.00767299"
                           z3="6.39193"
                           zFract="0.28766562"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.28749"
                           xFract="0.27102962"
                           y3="-0.04419"
                           yFract="-0.00523578"
                           z3="8.45089"
                           zFract="0.38032808"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.12211"
                           xFract="0.01446801"
                           y3="2.0348"
                           yFract="0.24109005"
                           z3="8.77729"
                           zFract="0.39501755"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.13205"
                           xFract="0.72654621"
                           y3="4.07214"
                           yFract="0.48248104"
                           z3="8.59036"
                           zFract="0.38660486"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.00955"
                           xFract="0.94899882"
                           y3="6.72162"
                           yFract="0.79640047"
                           z3="8.62505"
                           zFract="0.38816607"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23775"
                           xFract="0.50210308"
                           y3="2.09703"
                           yFract="0.24846327"
                           z3="4.23999"
                           zFract="0.19081863"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.31436"
                           xFract="0.74814692"
                           y3="6.29711"
                           yFract="0.74610308"
                           z3="6.39434"
                           zFract="0.28777408"/>
                     <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="-0.00231"
                           xFract="-0.0002737"
                           y3="2.15979"
                           yFract="0.25589929"
                           z3="6.45428"
                           zFract="0.29047165"/>
                     <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="2.12455"
                           xFract="0.25172393"
                           y3="0.12262"
                           yFract="0.01452844"
                           z3="6.24319"
                           zFract="0.28097165"/>
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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="8.30568"
                           xFract="0.98408531"
                           y3="0.00188"
                           yFract="0.00022275"
                           z3="4.27426"
                           zFract="0.19236094"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.35275"
                           xFract="0.04179502"
                           y3="0.03995"
                           yFract="0.00473341"
                           z3="8.50116"
                           zFract="0.38259046"/>
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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="2.0723"
                           xFract="0.24553318"
                           y3="2.1015"
                           yFract="0.24899289"
                           z3="4.10867"
                           zFract="0.18490864"/>
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                           x3="1.85085"
                           xFract="0.21929502"
                           y3="2.78772"
                           yFract="0.33029858"
                           z3="9.36751"
                           zFract="0.42158011"/>
                     <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="4.24814"
                           xFract="0.50333412"
                           y3="2.16224"
                           yFract="0.25618957"
                           z3="6.53442"
                           zFract="0.29407831"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.4170"
                           xFract="0.76030806"
                           y3="0.07095"
                           yFract="0.0084064"
                           z3="6.13599"
                           zFract="0.27614716"/>
                     <atom elementType="O"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" 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.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.08828"
                           xFract="0.01045972"
                           y3="4.60982"
                           yFract="0.5461872"
                           z3="10.16003"
                           zFract="0.45724707"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12636"
                           xFract="0.25193839"
                           y3="4.57775"
                           yFract="0.54238744"
                           z3="8.89373"
                           zFract="0.40025788"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.06214"
                           xFract="0.00736256"
                           y3="4.20931"
                           yFract="0.49873341"
                           z3="6.26859"
                           zFract="0.28211476"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.28032"
                           xFract="0.50714692"
                           y3="6.2790"
                           yFract="0.74395735"
                           z3="8.63116"
                           zFract="0.38844104"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05598"
                           xFract="0.0066327"
                           y3="0.00583"
                           yFract="0.00069076"
                           z3="6.38881"
                           zFract="0.2875252"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35664"
                           xFract="0.7531564"
                           y3="4.18266"
                           yFract="0.49557583"
                           z3="4.24363"
                           zFract="0.19098245"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.36082"
                           xFract="0.75365166"
                           y3="0.01261"
                           yFract="0.00149408"
                           z3="4.17982"
                           zFract="0.18811071"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20293"
                           xFract="0.49797749"
                           y3="4.25157"
                           yFract="0.50374052"
                           z3="6.35706"
                           zFract="0.28609631"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00619"
                           xFract="0.00073341"
                           y3="6.34226"
                           yFract="0.75145261"
                           z3="4.26531"
                           zFract="0.19195815"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25609"
                           xFract="0.50427607"
                           y3="6.29172"
                           yFract="0.74546445"
                           z3="4.15168"
                           zFract="0.18684428"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.40248"
                           xFract="0.9955545"
                           y3="2.09078"
                           yFract="0.24772275"
                           z3="4.26097"
                           zFract="0.19176283"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.31585"
                           xFract="0.39287322"
                           y3="2.30396"
                           yFract="0.27298104"
                           z3="8.30944"
                           zFract="0.3739622"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12842"
                           xFract="0.25218246"
                           y3="-0.00739"
                           yFract="-0.00087559"
                           z3="4.20536"
                           zFract="0.18926013"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.0702"
                           xFract="0.24528436"
                           y3="2.12059"
                           yFract="0.25125474"
                           z3="6.27288"
                           zFract="0.28230783"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34929"
                           xFract="0.75228555"
                           y3="2.05197"
                           yFract="0.24312441"
                           z3="6.48833"
                           zFract="0.29200405"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12605"
                           xFract="0.25190166"
                           y3="4.19627"
                           yFract="0.49718839"
                           z3="4.1250"
                           zFract="0.18564356"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.18876"
                           xFract="0.25933175"
                           y3="6.26267"
                           yFract="0.74202251"
                           z3="6.38815"
                           zFract="0.2874955"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.51108"
                           xFract="0.65297156"
                           y3="1.04602"
                           yFract="0.12393602"
                           z3="8.96401"
                           zFract="0.40342079"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.33032"
                           xFract="0.51307109"
                           y3="-0.06795"
                           yFract="-0.00805095"
                           z3="6.39051"
                           zFract="0.28760171"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.28289"
                           xFract="0.2704846"
                           y3="-0.04521"
                           yFract="-0.00535664"
                           z3="8.45222"
                           zFract="0.38038794"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.12008"
                           xFract="0.01422749"
                           y3="2.03592"
                           yFract="0.24122275"
                           z3="8.7810"
                           zFract="0.39518452"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.13061"
                           xFract="0.72637559"
                           y3="4.07316"
                           yFract="0.4826019"
                           z3="8.5921"
                           zFract="0.38668317"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.01112"
                           xFract="0.94918483"
                           y3="6.72177"
                           yFract="0.79641825"
                           z3="8.62541"
                           zFract="0.38818227"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23788"
                           xFract="0.50211848"
                           y3="2.0975"
                           yFract="0.24851896"
                           z3="4.24146"
                           zFract="0.19088479"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30873"
                           xFract="0.74747986"
                           y3="6.2947"
                           yFract="0.74581754"
                           z3="6.39656"
                           zFract="0.28787399"/>
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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="-0.0094"
                           xFract="-0.00111374"
                           y3="2.15766"
                           yFract="0.25564692"
                           z3="6.4514"
                           zFract="0.29034203"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.12602"
                           xFract="0.2518981"
                           y3="0.1196"
                           yFract="0.01417062"
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                           zFract="0.28092574"/>
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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="0.98392536"
                           y3="0.00182"
                           yFract="0.00021564"
                           z3="4.2744"
                           zFract="0.19236724"/>
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                           xFract="0.04172512"
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                           yFract="0.00477251"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" 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.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</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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                           xFract="0.01005569"
                           y3="4.61314"
                           yFract="0.54658057"
                           z3="10.16429"
                           zFract="0.45743879"/>
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                           x3="2.12837"
                           xFract="0.25217654"
                           y3="4.58055"
                           yFract="0.54271919"
                           z3="8.89187"
                           zFract="0.40017417"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.06204"
                           xFract="0.00735071"
                           y3="4.20948"
                           yFract="0.49875355"
                           z3="6.26907"
                           zFract="0.28213636"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.28586"
                           xFract="0.50780332"
                           y3="6.28157"
                           yFract="0.74426185"
                           z3="8.63677"
                           zFract="0.38869352"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05489"
                           xFract="0.00650355"
                           y3="0.0059"
                           yFract="0.00069905"
                           z3="6.38962"
                           zFract="0.28756166"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35628"
                           xFract="0.75311374"
                           y3="4.18204"
                           yFract="0.49550237"
                           z3="4.24485"
                           zFract="0.19103735"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.35983"
                           xFract="0.75353436"
                           y3="0.01296"
                           yFract="0.00153555"
                           z3="4.18125"
                           zFract="0.18817507"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.20195"
                           xFract="0.49786137"
                           y3="4.25063"
                           yFract="0.50362915"
                           z3="6.35511"
                           zFract="0.28600855"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00597"
                           xFract="0.00070735"
                           y3="6.34091"
                           yFract="0.75129265"
                           z3="4.2662"
                           zFract="0.1919982"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25446"
                           xFract="0.50408294"
                           y3="6.28895"
                           yFract="0.74513626"
                           z3="4.15098"
                           zFract="0.18681278"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.40247"
                           xFract="0.99555332"
                           y3="2.09072"
                           yFract="0.24771564"
                           z3="4.26232"
                           zFract="0.19182358"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.31821"
                           xFract="0.39315284"
                           y3="2.30314"
                           yFract="0.27288389"
                           z3="8.30873"
                           zFract="0.37393024"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12701"
                           xFract="0.2520154"
                           y3="-0.00806"
                           yFract="-0.00095498"
                           z3="4.20145"
                           zFract="0.18908416"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.0695"
                           xFract="0.24520142"
                           y3="2.12153"
                           yFract="0.25136611"
                           z3="6.27221"
                           zFract="0.28227768"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34802"
                           xFract="0.75213507"
                           y3="2.05411"
                           yFract="0.24337796"
                           z3="6.49001"
                           zFract="0.29207966"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12628"
                           xFract="0.25192891"
                           y3="4.19721"
                           yFract="0.49729976"
                           z3="4.12509"
                           zFract="0.18564761"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.18609"
                           xFract="0.2590154"
                           y3="6.26419"
                           yFract="0.74220261"
                           z3="6.39309"
                           zFract="0.28771782"/>
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                           id="a30"
                           x3="5.5148"
                           xFract="0.65341232"
                           y3="1.04733"
                           yFract="0.12409123"
                           z3="8.96623"
                           zFract="0.4035207"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.32829"
                           xFract="0.51283057"
                           y3="-0.07066"
                           yFract="-0.00837204"
                           z3="6.38847"
                           zFract="0.2875099"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.2798"
                           xFract="0.27011848"
                           y3="-0.04727"
                           yFract="-0.00560071"
                           z3="8.4537"
                           zFract="0.38045455"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.11779"
                           xFract="0.01395616"
                           y3="2.03702"
                           yFract="0.24135308"
                           z3="8.78385"
                           zFract="0.39531278"/>
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                           id="a38"
                           x3="6.12879"
                           xFract="0.72615995"
                           y3="4.0744"
                           yFract="0.48274882"
                           z3="8.59386"
                           zFract="0.38676238"/>
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                           id="a39"
                           x3="8.01207"
                           xFract="0.94929739"
                           y3="6.72055"
                           yFract="0.7962737"
                           z3="8.62578"
                           zFract="0.38819892"/>
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                           id="a40"
                           x3="4.23811"
                           xFract="0.50214573"
                           y3="2.09805"
                           yFract="0.24858412"
                           z3="4.24274"
                           zFract="0.19094239"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.30321"
                           xFract="0.74682583"
                           y3="6.29209"
                           yFract="0.74550829"
                           z3="6.3986"
                           zFract="0.2879658"/>
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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="-0.01729"
                           xFract="-0.00204858"
                           y3="2.15517"
                           yFract="0.2553519"
                           z3="6.4482"
                           zFract="0.29019802"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.12818"
                           xFract="0.25215403"
                           y3="0.11662"
                           yFract="0.01381754"
                           z3="6.24115"
                           zFract="0.28087984"/>
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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="8.30291"
                           xFract="0.98375711"
                           y3="0.00154"
                           yFract="0.00018246"
                           z3="4.27482"
                           zFract="0.19238614"/>
                     <atom elementType="O"
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                           x3="0.35071"
                           xFract="0.04155332"
                           y3="0.04117"
                           yFract="0.00487796"
                           z3="8.50518"
                           zFract="0.38277138"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a73" 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.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.08425"
                           xFract="0.00998223"
                           y3="4.62595"
                           yFract="0.54809834"
                           z3="10.15824"
                           zFract="0.45716652"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12823"
                           xFract="0.25215995"
                           y3="4.57845"
                           yFract="0.54247038"
                           z3="8.89225"
                           zFract="0.40019127"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.06161"
                           xFract="0.00729976"
                           y3="4.21007"
                           yFract="0.49882346"
                           z3="6.26935"
                           zFract="0.28214896"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29103"
                           xFract="0.50841588"
                           y3="6.28415"
                           yFract="0.74456754"
                           z3="8.6430"
                           zFract="0.3889739"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05206"
                           xFract="0.00616825"
                           y3="0.00614"
                           yFract="0.00072749"
                           z3="6.38893"
                           zFract="0.2875306"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35514"
                           xFract="0.75297867"
                           y3="4.18284"
                           yFract="0.49559716"
                           z3="4.24687"
                           zFract="0.19112826"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.35672"
                           xFract="0.75316588"
                           y3="0.01199"
                           yFract="0.00142062"
                           z3="4.18477"
                           zFract="0.18833348"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19942"
                           xFract="0.49756161"
                           y3="4.24833"
                           yFract="0.50335664"
                           z3="6.35339"
                           zFract="0.28593114"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00338"
                           xFract="0.00040047"
                           y3="6.33822"
                           yFract="0.75097393"
                           z3="4.26762"
                           zFract="0.19206211"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25117"
                           xFract="0.50369313"
                           y3="6.2843"
                           yFract="0.74458531"
                           z3="4.15531"
                           zFract="0.18700765"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.40159"
                           xFract="0.99544905"
                           y3="2.09027"
                           yFract="0.24766232"
                           z3="4.26404"
                           zFract="0.19190099"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.3237"
                           xFract="0.39380332"
                           y3="2.30062"
                           yFract="0.27258531"
                           z3="8.30832"
                           zFract="0.37391179"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12459"
                           xFract="0.25172867"
                           y3="-0.00915"
                           yFract="-0.00108412"
                           z3="4.19506"
                           zFract="0.18879658"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.06785"
                           xFract="0.24500592"
                           y3="2.12249"
                           yFract="0.25147986"
                           z3="6.27292"
                           zFract="0.28230963"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34496"
                           xFract="0.75177251"
                           y3="2.05834"
                           yFract="0.24387915"
                           z3="6.49219"
                           zFract="0.29217777"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12563"
                           xFract="0.2518519"
                           y3="4.19884"
                           yFract="0.49749289"
                           z3="4.12542"
                           zFract="0.18566247"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.17843"
                           xFract="0.25810782"
                           y3="6.26844"
                           yFract="0.74270616"
                           z3="6.40356"
                           zFract="0.28818902"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5245"
                           xFract="0.65456161"
                           y3="1.05122"
                           yFract="0.12455213"
                           z3="8.96927"
                           zFract="0.40365752"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.32251"
                           xFract="0.51214573"
                           y3="-0.0739"
                           yFract="-0.00875592"
                           z3="6.38452"
                           zFract="0.28733213"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.2809"
                           xFract="0.27024882"
                           y3="-0.0532"
                           yFract="-0.00630332"
                           z3="8.45701"
                           zFract="0.38060351"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.11792"
                           xFract="0.01397156"
                           y3="2.03785"
                           yFract="0.24145142"
                           z3="8.78509"
                           zFract="0.39536859"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.12446"
                           xFract="0.72564692"
                           y3="4.07652"
                           yFract="0.4830"
                           z3="8.59697"
                           zFract="0.38690234"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.01108"
                           xFract="0.94918009"
                           y3="6.71685"
                           yFract="0.79583531"
                           z3="8.62527"
                           zFract="0.38817597"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23889"
                           xFract="0.50223815"
                           y3="2.09823"
                           yFract="0.24860545"
                           z3="4.24403"
                           zFract="0.19100045"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29424"
                           xFract="0.74576303"
                           y3="6.2875"
                           yFract="0.74496445"
                           z3="6.40138"
                           zFract="0.28809091"/>
                     <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="-0.03288"
                           xFract="-0.00389573"
                           y3="2.15029"
                           yFract="0.2547737"
                           z3="6.44146"
                           zFract="0.28989469"/>
                     <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="2.13381"
                           xFract="0.25282109"
                           y3="0.11191"
                           yFract="0.01325948"
                           z3="6.23945"
                           zFract="0.28080333"/>
                     <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="8.30053"
                           xFract="0.98347512"
                           y3="0.00011"
                           yFract="0.00001303"
                           z3="4.27672"
                           zFract="0.19247165"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.34495"
                           xFract="0.04087085"
                           y3="0.04415"
                           yFract="0.00523104"
                           z3="8.50853"
                           zFract="0.38292214"/>
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                           id="a49"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.06812"
                           xFract="0.24503791"
                           y3="2.11428"
                           yFract="0.25050711"
                           z3="4.10941"
                           zFract="0.18494194"/>
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                           x3="1.83871"
                           xFract="0.21785664"
                           y3="2.79665"
                           yFract="0.33135664"
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                           zFract="0.42063861"/>
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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="0.50578318"
                           y3="2.17445"
                           yFract="0.25763626"
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                           zFract="0.29306571"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                           yFract="0.28713626"
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                           xFract="0.2500"
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                           yFract="0.48768246"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" 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.146">
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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="0.00997156"
                           y3="4.62768"
                           yFract="0.54830332"
                           z3="10.15742"
                           zFract="0.45712961"/>
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                           xFract="0.25215758"
                           y3="4.57817"
                           yFract="0.5424372"
                           z3="8.8923"
                           zFract="0.40019352"/>
                     <atom elementType="Ni"
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                           x3="0.06155"
                           xFract="0.00729265"
                           y3="4.21015"
                           yFract="0.49883294"
                           z3="6.26938"
                           zFract="0.28215032"/>
                     <atom elementType="Ni"
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                           x3="4.29172"
                           xFract="0.50849763"
                           y3="6.2845"
                           yFract="0.744609"
                           z3="8.64384"
                           zFract="0.3890117"/>
                     <atom elementType="Ni"
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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="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.05168"
                           xFract="0.00612322"
                           y3="0.00617"
                           yFract="0.00073104"
                           z3="6.38884"
                           zFract="0.28752655"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35499"
                           xFract="0.7529609"
                           y3="4.18295"
                           yFract="0.49561019"
                           z3="4.24714"
                           zFract="0.19114041"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3563"
                           xFract="0.75311611"
                           y3="0.01186"
                           yFract="0.00140521"
                           z3="4.18525"
                           zFract="0.18835509"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19908"
                           xFract="0.49752133"
                           y3="4.24802"
                           yFract="0.50331991"
                           z3="6.35316"
                           zFract="0.28592079"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="0.00303"
                           xFract="0.000359"
                           y3="6.33786"
                           yFract="0.75093128"
                           z3="4.26781"
                           zFract="0.19207066"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.25073"
                           xFract="0.503641"
                           y3="6.28367"
                           yFract="0.74451066"
                           z3="4.1559"
                           zFract="0.1870342"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.40147"
                           xFract="0.99543483"
                           y3="2.09021"
                           yFract="0.24765521"
                           z3="4.26428"
                           zFract="0.19191179"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="3.32444"
                           xFract="0.393891"
                           y3="2.30028"
                           yFract="0.27254502"
                           z3="8.30827"
                           zFract="0.37390954"/>
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                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.12426"
                           xFract="0.25168957"
                           y3="-0.00929"
                           yFract="-0.00110071"
                           z3="4.1942"
                           zFract="0.18875788"/>
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                           x3="2.06763"
                           xFract="0.24497986"
                           y3="2.12262"
                           yFract="0.25149526"
                           z3="6.27302"
                           zFract="0.28231413"/>
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                           id="a26"
                           x3="6.34455"
                           xFract="0.75172393"
                           y3="2.05891"
                           yFract="0.24394668"
                           z3="6.49248"
                           zFract="0.29219082"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.12554"
                           xFract="0.25184123"
                           y3="4.19906"
                           yFract="0.49751896"
                           z3="4.12547"
                           zFract="0.18566472"/>
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                           id="a29"
                           x3="2.1774"
                           xFract="0.25798578"
                           y3="6.26902"
                           yFract="0.74277488"
                           z3="6.40497"
                           zFract="0.28825248"/>
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                           id="a30"
                           x3="5.52581"
                           xFract="0.65471682"
                           y3="1.05175"
                           yFract="0.12461493"
                           z3="8.96968"
                           zFract="0.40367597"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.32173"
                           xFract="0.51205332"
                           y3="-0.07434"
                           yFract="-0.00880806"
                           z3="6.38399"
                           zFract="0.28730828"/>
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                           xFract="0.27026659"
                           y3="-0.05399"
                           yFract="-0.00639692"
                           z3="8.45746"
                           zFract="0.38062376"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01397275"
                           y3="2.03797"
                           yFract="0.24146564"
                           z3="8.78526"
                           zFract="0.39537624"/>
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                           xFract="0.7255782"
                           y3="4.0768"
                           yFract="0.48303318"
                           z3="8.59739"
                           zFract="0.38692124"/>
                     <atom elementType="Zn"
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                           xFract="0.94916469"
                           y3="6.71635"
                           yFract="0.79577607"
                           z3="8.6252"
                           zFract="0.38817282"/>
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                           xFract="0.50225"
                           y3="2.09825"
                           yFract="0.24860782"
                           z3="4.24421"
                           zFract="0.19100855"/>
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                           x3="6.29303"
                           xFract="0.74561967"
                           y3="6.28688"
                           yFract="0.744891"
                           z3="6.40176"
                           zFract="0.28810801"/>
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                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
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                     <bond atomRefs2="a21 a52" order="S"/>
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                     <bond atomRefs2="a21 a76" order="S"/>
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                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a70" order="S"/>
                     <bond atomRefs2="a29 a65" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" 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.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.08471"
                           xFract="0.01003673"
                           y3="4.63194"
                           yFract="0.54880806"
                           z3="10.1597"
                           zFract="0.45723222"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12463"
                           xFract="0.25173341"
                           y3="4.57907"
                           yFract="0.54254384"
                           z3="8.89625"
                           zFract="0.40037129"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.06033"
                           xFract="0.0071481"
                           y3="4.21083"
                           yFract="0.49891351"
                           z3="6.26915"
                           zFract="0.28213996"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29103"
                           xFract="0.50841588"
                           y3="6.2832"
                           yFract="0.74445498"
                           z3="8.64625"
                           zFract="0.38912016"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04995"
                           xFract="0.00591825"
                           y3="0.00643"
                           yFract="0.00076185"
                           z3="6.38782"
                           zFract="0.28748065"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.35408"
                           xFract="0.75285308"
                           y3="4.18523"
                           yFract="0.49588033"
                           z3="4.24757"
                           zFract="0.19115977"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.35497"
                           xFract="0.75295853"
                           y3="0.00919"
                           yFract="0.00108886"
                           z3="4.18773"
                           zFract="0.1884667"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19639"
                           xFract="0.49720261"
                           y3="4.24809"
                           yFract="0.5033282"
                           z3="6.35765"
                           zFract="0.28612286"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00034"
                           xFract="-0.00004028"
                           y3="6.33764"
                           yFract="0.75090521"
                           z3="4.26825"
                           zFract="0.19209046"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24861"
                           xFract="0.50338981"
                           y3="6.28354"
                           yFract="0.74449526"
                           z3="4.16203"
                           zFract="0.18731008"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39969"
                           xFract="0.99522393"
                           y3="2.08969"
                           yFract="0.2475936"
                           z3="4.26364"
                           zFract="0.19188299"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.32859"
                           xFract="0.3943827"
                           y3="2.29728"
                           yFract="0.27218957"
                           z3="8.30636"
                           zFract="0.37382358"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12384"
                           xFract="0.25163981"
                           y3="-0.00987"
                           yFract="-0.00116943"
                           z3="4.19534"
                           zFract="0.18880918"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.06562"
                           xFract="0.24474171"
                           y3="2.12153"
                           yFract="0.25136611"
                           z3="6.27479"
                           zFract="0.28239379"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.34241"
                           xFract="0.75147038"
                           y3="2.06029"
                           yFract="0.24411019"
                           z3="6.49229"
                           zFract="0.29218227"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12356"
                           xFract="0.25160664"
                           y3="4.19987"
                           yFract="0.49761493"
                           z3="4.12598"
                           zFract="0.18568767"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.17141"
                           xFract="0.25727607"
                           y3="6.27166"
                           yFract="0.74308768"
                           z3="6.41136"
                           zFract="0.28854005"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.52969"
                           xFract="0.65517654"
                           y3="1.05309"
                           yFract="0.1247737"
                           z3="8.96919"
                           zFract="0.40365392"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.31745"
                           xFract="0.51154621"
                           y3="-0.07327"
                           yFract="-0.00868128"
                           z3="6.38465"
                           zFract="0.28733798"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.28321"
                           xFract="0.27052251"
                           y3="-0.05581"
                           yFract="-0.00661256"
                           z3="8.46005"
                           zFract="0.38074032"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.12267"
                           xFract="0.01453436"
                           y3="2.03636"
                           yFract="0.24127488"
                           z3="8.7804"
                           zFract="0.39515752"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.12109"
                           xFract="0.72524763"
                           y3="4.07917"
                           yFract="0.48331398"
                           z3="8.59816"
                           zFract="0.3869559"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.0102"
                           xFract="0.94907583"
                           y3="6.71825"
                           yFract="0.79600118"
                           z3="8.62302"
                           zFract="0.38807471"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23945"
                           xFract="0.5023045"
                           y3="2.09646"
                           yFract="0.24839573"
                           z3="4.24318"
                           zFract="0.1909622"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29164"
                           xFract="0.74545498"
                           y3="6.28682"
                           yFract="0.74488389"
                           z3="6.40281"
                           zFract="0.28815527"/>
                     <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="-0.04173"
                           xFract="-0.00494431"
                           y3="2.14856"
                           yFract="0.25456872"
                           z3="6.43736"
                           zFract="0.28971017"/>
                     <atom elementType="O"
                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13763"
                           xFract="0.2532737"
                           y3="0.1110"
                           yFract="0.01315166"
                           z3="6.23854"
                           zFract="0.28076238"/>
                     <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="8.29916"
                           xFract="0.9833128"
                           y3="-0.00206"
                           yFract="-0.00024408"
                           z3="4.27887"
                           zFract="0.19256841"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.34282"
                           xFract="0.04061848"
                           y3="0.04488"
                           yFract="0.00531754"
                           z3="8.50891"
                           zFract="0.38293924"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24495853"
                           y3="2.11754"
                           yFract="0.25089336"
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                           zFract="0.18503195"/>
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                           xFract="0.2185154"
                           y3="2.79543"
                           yFract="0.33121209"
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                           zFract="0.42022322"/>
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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="0.50655095"
                           y3="2.17637"
                           yFract="0.25786374"
                           z3="6.50685"
                           zFract="0.29283753"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75829502"
                           y3="0.05569"
                           yFract="0.00659834"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.52204858"
                           y3="8.42135"
                           yFract="0.99779028"
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                           xFract="0.50588033"
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                           yFract="-0.02998341"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7528827"
                           y3="2.17638"
                           yFract="0.25786493"
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                           xFract="0.7984763"
                           y3="2.42883"
                           yFract="0.28777607"
                           z3="9.2846"
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                     <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"/>
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                           xFract="-0.0006955"
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                           yFract="0.74450237"
                           z3="6.45929"
                           zFract="0.29069712"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.07692"
                           xFract="0.24608057"
                           y3="4.11646"
                           yFract="0.48773223"
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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.149">
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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="0.0101955"
                           y3="4.63464"
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                           y3="4.57955"
                           yFract="0.54260071"
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                           y3="4.21107"
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                     <atom elementType="Ni"
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                           xFract="0.50849645"
                           y3="6.28346"
                           yFract="0.74448578"
                           z3="8.64711"
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                           y3="2.1100"
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                           z3="0.0000"
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                           y3="0.00655"
                           yFract="0.00077607"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           yFract="0.49594313"
                           z3="4.24771"
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                           y3="0.00823"
                           yFract="0.00097512"
                           z3="4.18841"
                           zFract="0.1884973"/>
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                           xFract="0.49707938"
                           y3="4.24812"
                           yFract="0.50333175"
                           z3="6.35941"
                           zFract="0.28620207"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.5000"
                           y3="0.0000"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="-0.00016588"
                           y3="6.33769"
                           yFract="0.75091114"
                           z3="4.26831"
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                           xFract="0.50329265"
                           y3="6.28375"
                           yFract="0.74452014"
                           z3="4.16433"
                           zFract="0.18741359"/>
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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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                           y3="2.08952"
                           yFract="0.24757346"
                           z3="4.26322"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.29605"
                           yFract="0.27204384"
                           z3="8.30507"
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                           y3="4.2200"
                           yFract="0.5000"
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                           y3="-0.01008"
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                           y3="2.1211"
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                           y3="2.06068"
                           yFract="0.2441564"
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                           zFract="0.29217372"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.25151185"
                           y3="4.20008"
                           yFract="0.49763981"
                           z3="4.12635"
                           zFract="0.18570432"/>
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                           xFract="0.25702725"
                           y3="6.27235"
                           yFract="0.74316943"
                           z3="6.41339"
                           zFract="0.28863141"/>
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                           xFract="0.65529265"
                           y3="1.05368"
                           yFract="0.1248436"
                           z3="8.96894"
                           zFract="0.40364266"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.51137796"
                           y3="-0.07253"
                           yFract="-0.0085936"
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                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
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                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a33 a62" order="S"/>
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                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" 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.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.08837"
                           xFract="0.01047038"
                           y3="4.63945"
                           yFract="0.54969787"
                           z3="10.15393"
                           zFract="0.45697255"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.12642"
                           xFract="0.2519455"
                           y3="4.58024"
                           yFract="0.54268246"
                           z3="8.89967"
                           zFract="0.4005252"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05808"
                           xFract="0.00688152"
                           y3="4.21157"
                           yFract="0.49900118"
                           z3="6.26887"
                           zFract="0.28212736"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29389"
                           xFract="0.50875474"
                           y3="6.28519"
                           yFract="0.74469076"
                           z3="8.64919"
                           zFract="0.38925248"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04813"
                           xFract="0.00570261"
                           y3="0.00688"
                           yFract="0.00081517"
                           z3="6.38662"
                           zFract="0.28742664"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3523"
                           xFract="0.75264218"
                           y3="4.18651"
                           yFract="0.49603199"
                           z3="4.2481"
                           zFract="0.19118362"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.35329"
                           xFract="0.75275948"
                           y3="0.00611"
                           yFract="0.00072393"
                           z3="4.18967"
                           zFract="0.18855401"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.19288"
                           xFract="0.49678673"
                           y3="4.24813"
                           yFract="0.50333294"
                           z3="6.3633"
                           zFract="0.28637714"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00355"
                           xFract="-0.00042062"
                           y3="6.33785"
                           yFract="0.75093009"
                           z3="4.2683"
                           zFract="0.19209271"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2457"
                           xFract="0.50304502"
                           y3="6.2844"
                           yFract="0.74459716"
                           z3="4.16976"
                           zFract="0.18765797"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39692"
                           xFract="0.99489573"
                           y3="2.08918"
                           yFract="0.24753318"
                           z3="4.26207"
                           zFract="0.19181233"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.33554"
                           xFract="0.39520616"
                           y3="2.29309"
                           yFract="0.27169313"
                           z3="8.30143"
                           zFract="0.37360171"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1237"
                           xFract="0.25162322"
                           y3="-0.01063"
                           yFract="-0.00125948"
                           z3="4.19825"
                           zFract="0.18894014"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.06282"
                           xFract="0.24440995"
                           y3="2.12017"
                           yFract="0.25120498"
                           z3="6.2767"
                           zFract="0.28247975"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33996"
                           xFract="0.75118009"
                           y3="2.06158"
                           yFract="0.24426303"
                           z3="6.49155"
                           zFract="0.29214896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.12084"
                           xFract="0.25128436"
                           y3="4.20045"
                           yFract="0.49768365"
                           z3="4.12747"
                           zFract="0.18575473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1645"
                           xFract="0.25645735"
                           y3="6.27361"
                           yFract="0.74331872"
                           z3="6.4179"
                           zFract="0.28883438"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53266"
                           xFract="0.65552844"
                           y3="1.05534"
                           yFract="0.12504028"
                           z3="8.96847"
                           zFract="0.40362151"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.31287"
                           xFract="0.51100355"
                           y3="-0.07051"
                           yFract="-0.00835427"
                           z3="6.38743"
                           zFract="0.2874631"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.28473"
                           xFract="0.27070261"
                           y3="-0.05626"
                           yFract="-0.00666588"
                           z3="8.46356"
                           zFract="0.38089829"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.12184"
                           xFract="0.01443602"
                           y3="2.03575"
                           yFract="0.24120261"
                           z3="8.77378"
                           zFract="0.39485959"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.11854"
                           xFract="0.7249455"
                           y3="4.08217"
                           yFract="0.48366943"
                           z3="8.59888"
                           zFract="0.3869883"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.00969"
                           xFract="0.9490154"
                           y3="6.72231"
                           yFract="0.79648223"
                           z3="8.62011"
                           zFract="0.38794374"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23965"
                           xFract="0.5023282"
                           y3="2.09455"
                           yFract="0.24816943"
                           z3="4.24168"
                           zFract="0.19089469"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29155"
                           xFract="0.74544431"
                           y3="6.28833"
                           yFract="0.7450628"
                           z3="6.4048"
                           zFract="0.28824482"/>
                     <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="-0.04763"
                           xFract="-0.00564336"
                           y3="2.14808"
                           yFract="0.25451185"
                           z3="6.43551"
                           zFract="0.28962691"/>
                     <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="2.13967"
                           xFract="0.2535154"
                           y3="0.11199"
                           yFract="0.01326896"
                           z3="6.23921"
                           zFract="0.28079253"/>
                     <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="8.29823"
                           xFract="0.98320261"
                           y3="-0.00424"
                           yFract="-0.00050237"
                           z3="4.28107"
                           zFract="0.19266742"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.34489"
                           xFract="0.04086374"
                           y3="0.04526"
                           yFract="0.00536256"
                           z3="8.50727"
                           zFract="0.38286544"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.06718"
                           xFract="0.24492654"
                           y3="2.11944"
                           yFract="0.25111848"
                           z3="4.11369"
                           zFract="0.18513456"/>
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                           x3="1.8507"
                           xFract="0.21927725"
                           y3="2.7919"
                           yFract="0.33079384"
                           z3="9.33063"
                           zFract="0.41992034"/>
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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="4.27986"
                           xFract="0.50709242"
                           y3="2.1769"
                           yFract="0.25792654"
                           z3="6.50558"
                           zFract="0.29278038"/>
                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="6.39609"
                           xFract="0.75783057"
                           y3="0.05258"
                           yFract="0.00622986"
                           z3="6.15324"
                           zFract="0.27692349"/>
                     <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"
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                           xFract="0.52172393"
                           y3="8.4211"
                           yFract="0.99776066"
                           z3="4.20004"
                           zFract="0.1890207"/>
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                           id="a58"
                           x3="4.27039"
                           xFract="0.50597038"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" 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.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.09091"
                           xFract="0.01077133"
                           y3="4.64485"
                           yFract="0.55033768"
                           z3="10.15565"
                           zFract="0.45704995"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13247"
                           xFract="0.25266232"
                           y3="4.57887"
                           yFract="0.54252014"
                           z3="8.9025"
                           zFract="0.40065257"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05447"
                           xFract="0.00645379"
                           y3="4.21202"
                           yFract="0.4990545"
                           z3="6.26864"
                           zFract="0.28211701"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29582"
                           xFract="0.50898341"
                           y3="6.29045"
                           yFract="0.74531398"
                           z3="8.65276"
                           zFract="0.38941314"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04652"
                           xFract="0.00551185"
                           y3="0.00761"
                           yFract="0.00090166"
                           z3="6.38537"
                           zFract="0.28737039"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34939"
                           xFract="0.75229739"
                           y3="4.1864"
                           yFract="0.49601896"
                           z3="4.24901"
                           zFract="0.19122457"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3509"
                           xFract="0.7524763"
                           y3="0.00328"
                           yFract="0.00038863"
                           z3="4.19061"
                           zFract="0.18859631"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18869"
                           xFract="0.49629028"
                           y3="4.24828"
                           yFract="0.50335071"
                           z3="6.36779"
                           zFract="0.28657921"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00596"
                           xFract="-0.00070616"
                           y3="6.33808"
                           yFract="0.75095735"
                           z3="4.26783"
                           zFract="0.19207156"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.24162"
                           xFract="0.50256161"
                           y3="6.28562"
                           yFract="0.74474171"
                           z3="4.17826"
                           zFract="0.1880405"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39341"
                           xFract="0.99447986"
                           y3="2.08873"
                           yFract="0.24747986"
                           z3="4.25991"
                           zFract="0.19171512"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.34444"
                           xFract="0.39626066"
                           y3="2.28847"
                           yFract="0.27114573"
                           z3="8.29413"
                           zFract="0.37327318"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12349"
                           xFract="0.25159834"
                           y3="-0.01161"
                           yFract="-0.00137559"
                           z3="4.20167"
                           zFract="0.18909406"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.05888"
                           xFract="0.24394313"
                           y3="2.1190"
                           yFract="0.25106635"
                           z3="6.27826"
                           zFract="0.28254995"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33738"
                           xFract="0.75087441"
                           y3="2.06303"
                           yFract="0.24443483"
                           z3="6.49051"
                           zFract="0.29210216"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11764"
                           xFract="0.25090521"
                           y3="4.20062"
                           yFract="0.49770379"
                           z3="4.13019"
                           zFract="0.18587714"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1573"
                           xFract="0.25560427"
                           y3="6.27436"
                           yFract="0.74340758"
                           z3="6.42484"
                           zFract="0.28914671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53509"
                           xFract="0.65581635"
                           y3="1.05899"
                           yFract="0.12547275"
                           z3="8.96832"
                           zFract="0.40361476"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.30814"
                           xFract="0.51044313"
                           y3="-0.06665"
                           yFract="-0.00789692"
                           z3="6.39191"
                           zFract="0.28766472"/>
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                           id="a35"
                           x3="2.2857"
                           xFract="0.27081754"
                           y3="-0.0556"
                           yFract="-0.00658768"
                           z3="8.46853"
                           zFract="0.38112196"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.11516"
                           xFract="0.01364455"
                           y3="2.03767"
                           yFract="0.24143009"
                           z3="8.7663"
                           zFract="0.39452295"/>
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                           x3="6.11717"
                           xFract="0.72478318"
                           y3="4.08427"
                           yFract="0.48391825"
                           z3="8.60049"
                           zFract="0.38706076"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.0097"
                           xFract="0.94901659"
                           y3="6.72605"
                           yFract="0.79692536"
                           z3="8.61762"
                           zFract="0.38783168"/>
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                           xFract="0.50226422"
                           y3="2.09335"
                           yFract="0.24802725"
                           z3="4.24016"
                           zFract="0.19082628"/>
                     <atom elementType="Zn"
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                           x3="6.29154"
                           xFract="0.74544313"
                           y3="6.29109"
                           yFract="0.74538981"
                           z3="6.40809"
                           zFract="0.28839289"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00639692"
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                           yFract="0.25444431"
                           z3="6.43515"
                           zFract="0.28961071"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.25359005"
                           y3="0.11407"
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                           zFract="0.28089064"/>
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                           yFract="0.0000"
                           z3="0.0000"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="0.09169"
                           xFract="0.01086374"
                           y3="4.64645"
                           yFract="0.55052725"
                           z3="10.15773"
                           zFract="0.45714356"/>
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                           x3="2.13639"
                           xFract="0.25312678"
                           y3="4.57511"
                           yFract="0.54207464"
                           z3="8.90256"
                           zFract="0.40065527"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05227"
                           xFract="0.00619313"
                           y3="4.21166"
                           yFract="0.49901185"
                           z3="6.26867"
                           zFract="0.28211836"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29176"
                           xFract="0.50850237"
                           y3="6.29356"
                           yFract="0.74568246"
                           z3="8.65409"
                           zFract="0.389473"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04662"
                           xFract="0.0055237"
                           y3="0.00804"
                           yFract="0.00095261"
                           z3="6.3851"
                           zFract="0.28735824"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34759"
                           xFract="0.75208412"
                           y3="4.18527"
                           yFract="0.49588507"
                           z3="4.24968"
                           zFract="0.19125473"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3496"
                           xFract="0.75232227"
                           y3="0.00313"
                           yFract="0.00037085"
                           z3="4.18983"
                           zFract="0.18856121"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18717"
                           xFract="0.49611019"
                           y3="4.24876"
                           yFract="0.50340758"
                           z3="6.36658"
                           zFract="0.28652475"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00563"
                           xFract="-0.00066706"
                           y3="6.33791"
                           yFract="0.7509372"
                           z3="4.26725"
                           zFract="0.19204545"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23952"
                           xFract="0.5023128"
                           y3="6.28587"
                           yFract="0.74477133"
                           z3="4.18036"
                           zFract="0.18813501"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.3921"
                           xFract="0.99432464"
                           y3="2.08868"
                           yFract="0.24747393"
                           z3="4.25911"
                           zFract="0.19167912"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.34729"
                           xFract="0.39659834"
                           y3="2.28759"
                           yFract="0.27104147"
                           z3="8.29098"
                           zFract="0.37313141"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12317"
                           xFract="0.25156043"
                           y3="-0.01204"
                           yFract="-0.00142654"
                           z3="4.20235"
                           zFract="0.18912466"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.05669"
                           xFract="0.24368365"
                           y3="2.11905"
                           yFract="0.25107227"
                           z3="6.27812"
                           zFract="0.28254365"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33683"
                           xFract="0.75080924"
                           y3="2.06354"
                           yFract="0.24449526"
                           z3="6.49013"
                           zFract="0.29208506"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1166"
                           xFract="0.25078199"
                           y3="4.20019"
                           yFract="0.49765284"
                           z3="4.13196"
                           zFract="0.1859568"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15579"
                           xFract="0.25542536"
                           y3="6.27323"
                           yFract="0.7432737"
                           z3="6.42701"
                           zFract="0.28924437"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5353"
                           xFract="0.65584123"
                           y3="1.06114"
                           yFract="0.12572749"
                           z3="8.96918"
                           zFract="0.40365347"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.30696"
                           xFract="0.51030332"
                           y3="-0.06512"
                           yFract="-0.00771564"
                           z3="6.3941"
                           zFract="0.28776328"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.28568"
                           xFract="0.27081517"
                           y3="-0.05467"
                           yFract="-0.00647749"
                           z3="8.47132"
                           zFract="0.38124752"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.10968"
                           xFract="0.01299526"
                           y3="2.0410"
                           yFract="0.24182464"
                           z3="8.7641"
                           zFract="0.39442394"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.11833"
                           xFract="0.72492062"
                           y3="4.08303"
                           yFract="0.48377133"
                           z3="8.6021"
                           zFract="0.38713321"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.01015"
                           xFract="0.94906991"
                           y3="6.72596"
                           yFract="0.79691469"
                           z3="8.61777"
                           zFract="0.38783843"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23801"
                           xFract="0.50213389"
                           y3="2.09413"
                           yFract="0.24811967"
                           z3="4.23999"
                           zFract="0.19081863"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29094"
                           xFract="0.74537204"
                           y3="6.29269"
                           yFract="0.74557938"
                           z3="6.41006"
                           zFract="0.28848155"/>
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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="-0.05644"
                           xFract="-0.0066872"
                           y3="2.14691"
                           yFract="0.25437322"
                           z3="6.43662"
                           zFract="0.28967687"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a45"
                           x3="2.13892"
                           xFract="0.25342654"
                           y3="0.11551"
                           yFract="0.01368602"
                           z3="6.24317"
                           zFract="0.28097075"/>
                     <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="8.29624"
                           xFract="0.98296682"
                           y3="-0.00563"
                           yFract="-0.00066706"
                           z3="4.28373"
                           zFract="0.19278713"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.3520"
                           xFract="0.04170616"
                           y3="0.04904"
                           yFract="0.00581043"
                           z3="8.50219"
                           zFract="0.38263681"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           xFract="0.24479265"
                           y3="2.12112"
                           yFract="0.25131754"
                           z3="4.11589"
                           zFract="0.18523357"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" 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.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.0936"
                           xFract="0.01109005"
                           y3="4.64959"
                           yFract="0.55089929"
                           z3="10.15462"
                           zFract="0.4570036"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13874"
                           xFract="0.25340521"
                           y3="4.57348"
                           yFract="0.54188152"
                           z3="8.90213"
                           zFract="0.40063591"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.05028"
                           xFract="0.00595735"
                           y3="4.21128"
                           yFract="0.49896682"
                           z3="6.26874"
                           zFract="0.28212151"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29099"
                           xFract="0.50841114"
                           y3="6.29489"
                           yFract="0.74584005"
                           z3="8.65524"
                           zFract="0.38952475"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04692"
                           xFract="0.00555924"
                           y3="0.00837"
                           yFract="0.00099171"
                           z3="6.38513"
                           zFract="0.28735959"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34605"
                           xFract="0.75190166"
                           y3="4.18474"
                           yFract="0.49582227"
                           z3="4.25032"
                           zFract="0.19128353"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3485"
                           xFract="0.75219194"
                           y3="0.00311"
                           yFract="0.00036848"
                           z3="4.18922"
                           zFract="0.18853375"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18607"
                           xFract="0.49597986"
                           y3="4.24955"
                           yFract="0.50350118"
                           z3="6.36536"
                           zFract="0.28646985"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00532"
                           xFract="-0.00063033"
                           y3="6.3377"
                           yFract="0.75091232"
                           z3="4.26686"
                           zFract="0.1920279"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23773"
                           xFract="0.50210071"
                           y3="6.28613"
                           yFract="0.74480213"
                           z3="4.18114"
                           zFract="0.18817012"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39116"
                           xFract="0.99421327"
                           y3="2.08861"
                           yFract="0.24746564"
                           z3="4.25856"
                           zFract="0.19165437"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.34878"
                           xFract="0.39677488"
                           y3="2.2874"
                           yFract="0.27101896"
                           z3="8.28848"
                           zFract="0.3730189"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12282"
                           xFract="0.25151896"
                           y3="-0.01238"
                           yFract="-0.00146682"
                           z3="4.20283"
                           zFract="0.18914626"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.05461"
                           xFract="0.2434372"
                           y3="2.11912"
                           yFract="0.25108057"
                           z3="6.2778"
                           zFract="0.28252925"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33655"
                           xFract="0.75077607"
                           y3="2.06377"
                           yFract="0.24452251"
                           z3="6.4898"
                           zFract="0.29207021"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11571"
                           xFract="0.25067654"
                           y3="4.19974"
                           yFract="0.49759953"
                           z3="4.13331"
                           zFract="0.18601755"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.1552"
                           xFract="0.25535545"
                           y3="6.27196"
                           yFract="0.74312322"
                           z3="6.42871"
                           zFract="0.28932088"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53539"
                           xFract="0.6558519"
                           y3="1.06282"
                           yFract="0.12592654"
                           z3="8.97025"
                           zFract="0.40370162"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.30618"
                           xFract="0.5102109"
                           y3="-0.06404"
                           yFract="-0.00758768"
                           z3="6.39564"
                           zFract="0.28783258"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.28551"
                           xFract="0.27079502"
                           y3="-0.05329"
                           yFract="-0.00631398"
                           z3="8.47397"
                           zFract="0.38136679"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.10719"
                           xFract="0.01270024"
                           y3="2.04397"
                           yFract="0.24217654"
                           z3="8.76199"
                           zFract="0.39432898"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.11938"
                           xFract="0.72504502"
                           y3="4.08282"
                           yFract="0.48374645"
                           z3="8.6034"
                           zFract="0.38719172"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.01101"
                           xFract="0.9491718"
                           y3="6.72625"
                           yFract="0.79694905"
                           z3="8.6181"
                           zFract="0.38785329"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23675"
                           xFract="0.5019846"
                           y3="2.09498"
                           yFract="0.24822038"
                           z3="4.23998"
                           zFract="0.19081818"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.29008"
                           xFract="0.74527014"
                           y3="6.29415"
                           yFract="0.74575237"
                           z3="6.4119"
                           zFract="0.28856436"/>
                     <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="-0.05873"
                           xFract="-0.00695853"
                           y3="2.1465"
                           yFract="0.25432464"
                           z3="6.4381"
                           zFract="0.28974347"/>
                     <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="2.1374"
                           xFract="0.25324645"
                           y3="0.11698"
                           yFract="0.01386019"
                           z3="6.24458"
                           zFract="0.2810342"/>
                     <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="8.29543"
                           xFract="0.98287085"
                           y3="-0.00503"
                           yFract="-0.00059597"
                           z3="4.28363"
                           zFract="0.19278263"/>
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                           xFract="0.04185782"
                           y3="0.05072"
                           yFract="0.00600948"
                           z3="8.50066"
                           zFract="0.38256796"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24471682"
                           y3="2.1210"
                           yFract="0.25130332"
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                           zFract="0.18522727"/>
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                           xFract="0.21991469"
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                           yFract="0.32962678"
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                           zFract="0.41926688"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           yFract="0.25800237"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
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                     <bond atomRefs2="a39 a41" 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.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</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="0.01114218"
                           y3="4.65025"
                           yFract="0.55097749"
                           z3="10.1549"
                           zFract="0.4570162"/>
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                           x3="2.13874"
                           xFract="0.25340521"
                           y3="4.57381"
                           yFract="0.54192062"
                           z3="8.90189"
                           zFract="0.40062511"/>
                     <atom elementType="Ni"
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                           x3="0.04953"
                           xFract="0.00586848"
                           y3="4.21114"
                           yFract="0.49895024"
                           z3="6.26876"
                           zFract="0.28212241"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29227"
                           xFract="0.5085628"
                           y3="6.29467"
                           yFract="0.74581398"
                           z3="8.65575"
                           zFract="0.3895477"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0471"
                           xFract="0.00558057"
                           y3="0.00843"
                           yFract="0.00099882"
                           z3="6.38524"
                           zFract="0.28736454"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34547"
                           xFract="0.75183294"
                           y3="4.1849"
                           yFract="0.49584123"
                           z3="4.25059"
                           zFract="0.19129568"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34812"
                           xFract="0.75214692"
                           y3="0.00309"
                           yFract="0.00036611"
                           z3="4.18914"
                           zFract="0.18853015"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.1858"
                           xFract="0.49594787"
                           y3="4.25005"
                           yFract="0.50356043"
                           z3="6.36511"
                           zFract="0.2864586"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00532"
                           xFract="-0.00063033"
                           y3="6.33759"
                           yFract="0.75089929"
                           z3="4.26683"
                           zFract="0.19202655"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23711"
                           xFract="0.50202725"
                           y3="6.28629"
                           yFract="0.74482109"
                           z3="4.18087"
                           zFract="0.18815797"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.39089"
                           xFract="0.99418128"
                           y3="2.08856"
                           yFract="0.24745972"
                           z3="4.25843"
                           zFract="0.19164851"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a22"
                           x3="3.34882"
                           xFract="0.39677962"
                           y3="2.28762"
                           yFract="0.27104502"
                           z3="8.28756"
                           zFract="0.3729775"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.12264"
                           xFract="0.25149763"
                           y3="-0.0125"
                           yFract="-0.00148104"
                           z3="4.20303"
                           zFract="0.18915527"/>
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                           xFract="0.24333175"
                           y3="2.11913"
                           yFract="0.25108175"
                           z3="6.27761"
                           zFract="0.2825207"/>
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                           id="a26"
                           x3="6.33652"
                           xFract="0.75077251"
                           y3="2.06372"
                           yFract="0.24451659"
                           z3="6.48968"
                           zFract="0.29206481"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11532"
                           xFract="0.25063033"
                           y3="4.19957"
                           yFract="0.49757938"
                           z3="4.13366"
                           zFract="0.1860333"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15533"
                           xFract="0.25537085"
                           y3="6.27141"
                           yFract="0.74305806"
                           z3="6.42934"
                           zFract="0.28934923"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53545"
                           xFract="0.655859"
                           y3="1.06335"
                           yFract="0.12598934"
                           z3="8.97084"
                           zFract="0.40372817"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.30593"
                           xFract="0.51018128"
                           y3="-0.06376"
                           yFract="-0.0075545"
                           z3="6.3960"
                           zFract="0.28784878"/>
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                           x3="2.28546"
                           xFract="0.2707891"
                           y3="-0.0525"
                           yFract="-0.00622038"
                           z3="8.47511"
                           zFract="0.38141809"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="0.10775"
                           xFract="0.01276659"
                           y3="2.04499"
                           yFract="0.24229739"
                           z3="8.76091"
                           zFract="0.39428038"/>
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                           xFract="0.72509005"
                           y3="4.08336"
                           yFract="0.48381043"
                           z3="8.60383"
                           zFract="0.38721107"/>
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                           x3="8.01167"
                           xFract="0.94925"
                           y3="6.72645"
                           yFract="0.79697275"
                           z3="8.61831"
                           zFract="0.38786274"/>
                     <atom elementType="Zn"
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                           x3="4.23613"
                           xFract="0.50191114"
                           y3="2.0953"
                           yFract="0.24825829"
                           z3="4.24004"
                           zFract="0.19082088"/>
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                           id="a41"
                           x3="6.28959"
                           xFract="0.74521209"
                           y3="6.29477"
                           yFract="0.74582583"
                           z3="6.41258"
                           zFract="0.28859496"/>
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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="-0.05982"
                           xFract="-0.00708768"
                           y3="2.14644"
                           yFract="0.25431754"
                           z3="6.43873"
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                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" 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.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.0957"
                           xFract="0.01133886"
                           y3="4.65219"
                           yFract="0.55120735"
                           z3="10.15674"
                           zFract="0.45709901"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13853"
                           xFract="0.25338033"
                           y3="4.57422"
                           yFract="0.54196919"
                           z3="8.9014"
                           zFract="0.40060306"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04687"
                           xFract="0.00555332"
                           y3="4.21073"
                           yFract="0.49890166"
                           z3="6.26891"
                           zFract="0.28212916"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29528"
                           xFract="0.50891943"
                           y3="6.29442"
                           yFract="0.74578436"
                           z3="8.65769"
                           zFract="0.38963501"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04766"
                           xFract="0.00564692"
                           y3="0.00846"
                           yFract="0.00100237"
                           z3="6.38563"
                           zFract="0.28738209"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34325"
                           xFract="0.75156991"
                           y3="4.18581"
                           yFract="0.49594905"
                           z3="4.25156"
                           zFract="0.19133933"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34681"
                           xFract="0.75199171"
                           y3="0.0030"
                           yFract="0.00035545"
                           z3="4.18921"
                           zFract="0.1885333"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18505"
                           xFract="0.495859"
                           y3="4.25185"
                           yFract="0.5037737"
                           z3="6.36509"
                           zFract="0.2864577"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00567"
                           xFract="-0.0006718"
                           y3="6.33727"
                           yFract="0.75086137"
                           z3="4.26702"
                           zFract="0.1920351"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.2350"
                           xFract="0.50177725"
                           y3="6.28692"
                           yFract="0.74489573"
                           z3="4.17935"
                           zFract="0.18808956"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.38989"
                           xFract="0.9940628"
                           y3="2.08836"
                           yFract="0.24743602"
                           z3="4.25804"
                           zFract="0.19163096"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.34891"
                           xFract="0.39679028"
                           y3="2.28874"
                           yFract="0.27117773"
                           z3="8.28366"
                           zFract="0.37280198"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1219"
                           xFract="0.25140995"
                           y3="-0.01295"
                           yFract="-0.00153436"
                           z3="4.20382"
                           zFract="0.18919082"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.05055"
                           xFract="0.24295616"
                           y3="2.11916"
                           yFract="0.25108531"
                           z3="6.27683"
                           zFract="0.2824856"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.3363"
                           xFract="0.75074645"
                           y3="2.0635"
                           yFract="0.24449052"
                           z3="6.48945"
                           zFract="0.29205446"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11382"
                           xFract="0.25045261"
                           y3="4.19902"
                           yFract="0.49751422"
                           z3="4.13469"
                           zFract="0.18607966"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15605"
                           xFract="0.25545616"
                           y3="6.26955"
                           yFract="0.74283768"
                           z3="6.43182"
                           zFract="0.28946085"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53588"
                           xFract="0.65590995"
                           y3="1.06533"
                           yFract="0.12622393"
                           z3="8.9733"
                           zFract="0.40383888"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.30493"
                           xFract="0.5100628"
                           y3="-0.06288"
                           yFract="-0.00745024"
                           z3="6.39698"
                           zFract="0.28789289"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.28575"
                           xFract="0.27082346"
                           y3="-0.04989"
                           yFract="-0.00591114"
                           z3="8.47924"
                           zFract="0.38160396"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.11041"
                           xFract="0.01308175"
                           y3="2.04825"
                           yFract="0.24268365"
                           z3="8.75663"
                           zFract="0.39408776"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.1212"
                           xFract="0.72526066"
                           y3="4.08534"
                           yFract="0.48404502"
                           z3="8.6054"
                           zFract="0.38728173"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.01437"
                           xFract="0.94956991"
                           y3="6.72701"
                           yFract="0.7970391"
                           z3="8.61902"
                           zFract="0.38789469"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23377"
                           xFract="0.50163152"
                           y3="2.09632"
                           yFract="0.24837915"
                           z3="4.24039"
                           zFract="0.19083663"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28764"
                           xFract="0.74498104"
                           y3="6.29711"
                           yFract="0.74610308"
                           z3="6.41473"
                           zFract="0.28869172"/>
                     <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="-0.06411"
                           xFract="-0.00759597"
                           y3="2.14641"
                           yFract="0.25431398"
                           z3="6.44092"
                           zFract="0.28987039"/>
                     <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="2.13434"
                           xFract="0.25288389"
                           y3="0.12053"
                           yFract="0.01428081"
                           z3="6.24621"
                           zFract="0.28110756"/>
                     <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="8.29337"
                           xFract="0.98262678"
                           y3="-0.00377"
                           yFract="-0.00044668"
                           z3="4.28227"
                           zFract="0.19272142"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.35207"
                           xFract="0.04171445"
                           y3="0.05217"
                           yFract="0.00618128"
                           z3="8.49887"
                           zFract="0.3824874"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2445237"
                           y3="2.12016"
                           yFract="0.25120379"
                           z3="4.11542"
                           zFract="0.18521242"/>
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                           xFract="0.21998934"
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                           yFract="0.32889692"
                           z3="9.30759"
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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="0.508859"
                           y3="2.17906"
                           yFract="0.25818246"
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                           zFract="0.29282943"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.52083886"
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                           yFract="0.99748697"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75181043"
                           y3="2.17487"
                           yFract="0.25768602"
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                           xFract="0.79904976"
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                           yFract="0.28903555"
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                           xFract="0.0000"
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                           yFract="0.7500"
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                           zFract="0.09495005"/>
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                           xFract="0.00142891"
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                           yFract="0.74452251"
                           z3="6.46388"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24370616"
                           y3="4.10355"
                           yFract="0.48620261"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.160">
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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="0.01141351"
                           y3="4.65217"
                           yFract="0.55120498"
                           z3="10.15861"
                           zFract="0.45718317"/>
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                           y3="4.57319"
                           yFract="0.54184716"
                           z3="8.90178"
                           zFract="0.40062016"/>
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                           xFract="0.00546209"
                           y3="4.21075"
                           yFract="0.49890403"
                           z3="6.26904"
                           zFract="0.28213501"/>
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                           xFract="0.50874052"
                           y3="6.29515"
                           yFract="0.74587085"
                           z3="8.65846"
                           zFract="0.38966967"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.00564692"
                           y3="0.0082"
                           yFract="0.00097156"
                           z3="6.38574"
                           zFract="0.28738704"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.75146682"
                           y3="4.18661"
                           yFract="0.49604384"
                           z3="4.25188"
                           zFract="0.19135374"/>
                     <atom elementType="Ni"
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                           xFract="0.75195616"
                           y3="0.00295"
                           yFract="0.00034953"
                           z3="4.18974"
                           zFract="0.18855716"/>
                     <atom elementType="Ni"
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                           x3="4.1852"
                           xFract="0.49587678"
                           y3="4.25243"
                           yFract="0.50384242"
                           z3="6.36645"
                           zFract="0.2865189"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="-0.00629"
                           xFract="-0.00074526"
                           y3="6.33722"
                           yFract="0.75085545"
                           z3="4.26756"
                           zFract="0.19205941"/>
                     <atom elementType="Mg"
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                           x3="4.23452"
                           xFract="0.50172038"
                           y3="6.28722"
                           yFract="0.74493128"
                           z3="4.17802"
                           zFract="0.1880297"/>
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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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                           x3="8.38959"
                           xFract="0.99402725"
                           y3="2.08824"
                           yFract="0.2474218"
                           z3="4.25804"
                           zFract="0.19163096"/>
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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="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.39677725"
                           y3="2.28956"
                           yFract="0.27127488"
                           z3="8.28159"
                           zFract="0.37270882"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="-0.01313"
                           yFract="-0.00155569"
                           z3="4.20422"
                           zFract="0.18920882"/>
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                           y3="2.11917"
                           yFract="0.25108649"
                           z3="6.27646"
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                           xFract="0.75072275"
                           y3="2.06334"
                           yFract="0.24447156"
                           z3="6.48967"
                           zFract="0.29206436"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="2.11319"
                           xFract="0.25037796"
                           y3="4.19896"
                           yFract="0.49750711"
                           z3="4.13468"
                           zFract="0.18607921"/>
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                           id="a29"
                           x3="2.15668"
                           xFract="0.25553081"
                           y3="6.26916"
                           yFract="0.74279147"
                           z3="6.43284"
                           zFract="0.28950675"/>
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                           x3="5.53636"
                           xFract="0.65596682"
                           y3="1.06608"
                           yFract="0.1263128"
                           z3="8.97455"
                           zFract="0.40389514"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.51000237"
                           y3="-0.0628"
                           yFract="-0.00744076"
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                           zFract="0.28788659"/>
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                           yFract="-0.00585545"
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                           xFract="0.7500"
                           y3="6.3300"
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                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
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                     <bond atomRefs2="a23 a72" order="S"/>
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                     <bond atomRefs2="a24 a50" order="S"/>
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                     <bond atomRefs2="a28 a70" order="S"/>
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                     <bond atomRefs2="a29 a73" order="S"/>
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                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
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                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
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                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" 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.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.09797"
                           xFract="0.01160782"
                           y3="4.65328"
                           yFract="0.55133649"
                           z3="10.1574"
                           zFract="0.45712871"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.1382"
                           xFract="0.25334123"
                           y3="4.57267"
                           yFract="0.54178555"
                           z3="8.90198"
                           zFract="0.40062916"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04523"
                           xFract="0.005359"
                           y3="4.21096"
                           yFract="0.49892891"
                           z3="6.26919"
                           zFract="0.28214176"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29303"
                           xFract="0.50865284"
                           y3="6.29621"
                           yFract="0.74599645"
                           z3="8.65934"
                           zFract="0.38970927"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04752"
                           xFract="0.00563033"
                           y3="0.00778"
                           yFract="0.0009218"
                           z3="6.38581"
                           zFract="0.28739019"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34148"
                           xFract="0.75136019"
                           y3="4.1873"
                           yFract="0.49612559"
                           z3="4.25227"
                           zFract="0.19137129"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34614"
                           xFract="0.75191232"
                           y3="0.0030"
                           yFract="0.00035545"
                           z3="4.19023"
                           zFract="0.18857921"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18555"
                           xFract="0.49591825"
                           y3="4.25296"
                           yFract="0.50390521"
                           z3="6.36826"
                           zFract="0.28660036"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00705"
                           xFract="-0.00083531"
                           y3="6.33718"
                           yFract="0.75085071"
                           z3="4.26832"
                           zFract="0.19209361"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23401"
                           xFract="0.50165995"
                           y3="6.28752"
                           yFract="0.74496682"
                           z3="4.1766"
                           zFract="0.1879658"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.38907"
                           xFract="0.99396564"
                           y3="2.08815"
                           yFract="0.24741114"
                           z3="4.25805"
                           zFract="0.19163141"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.34897"
                           xFract="0.39679739"
                           y3="2.29052"
                           yFract="0.27138863"
                           z3="8.27876"
                           zFract="0.37258146"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12102"
                           xFract="0.25130569"
                           y3="-0.01339"
                           yFract="-0.00158649"
                           z3="4.20464"
                           zFract="0.18922772"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.04856"
                           xFract="0.24272038"
                           y3="2.11924"
                           yFract="0.25109479"
                           z3="6.2759"
                           zFract="0.28244374"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33577"
                           xFract="0.75068365"
                           y3="2.06329"
                           yFract="0.24446564"
                           z3="6.4901"
                           zFract="0.29208371"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11244"
                           xFract="0.2502891"
                           y3="4.19895"
                           yFract="0.49750592"
                           z3="4.13468"
                           zFract="0.18607921"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15732"
                           xFract="0.25560664"
                           y3="6.2688"
                           yFract="0.74274882"
                           z3="6.43401"
                           zFract="0.28955941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53681"
                           xFract="0.65602014"
                           y3="1.06685"
                           yFract="0.12640403"
                           z3="8.97612"
                           zFract="0.4039658"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.30377"
                           xFract="0.50992536"
                           y3="-0.06274"
                           yFract="-0.00743365"
                           z3="6.39655"
                           zFract="0.28787354"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.28706"
                           xFract="0.27097867"
                           y3="-0.04896"
                           yFract="-0.00580095"
                           z3="8.48201"
                           zFract="0.38172862"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.11317"
                           xFract="0.01340877"
                           y3="2.04889"
                           yFract="0.24275948"
                           z3="8.7525"
                           zFract="0.39390189"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.1225"
                           xFract="0.72541469"
                           y3="4.0870"
                           yFract="0.48424171"
                           z3="8.60663"
                           zFract="0.38733708"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.01719"
                           xFract="0.94990403"
                           y3="6.72687"
                           yFract="0.79702251"
                           z3="8.61914"
                           zFract="0.38790009"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23191"
                           xFract="0.50141114"
                           y3="2.09644"
                           yFract="0.24839336"
                           z3="4.24112"
                           zFract="0.19086949"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.2858"
                           xFract="0.74476303"
                           y3="6.29899"
                           yFract="0.74632583"
                           z3="6.41521"
                           zFract="0.28871332"/>
                     <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="-0.06842"
                           xFract="-0.00810664"
                           y3="2.14706"
                           yFract="0.254391"
                           z3="6.44206"
                           zFract="0.28992169"/>
                     <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="2.13323"
                           xFract="0.25275237"
                           y3="0.12329"
                           yFract="0.01460782"
                           z3="6.24598"
                           zFract="0.28109721"/>
                     <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="8.29204"
                           xFract="0.98246919"
                           y3="-0.00372"
                           yFract="-0.00044076"
                           z3="4.28097"
                           zFract="0.19266292"/>
                     <atom elementType="O"
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                           x3="0.34892"
                           xFract="0.04134123"
                           y3="0.05127"
                           yFract="0.00607464"
                           z3="8.4994"
                           zFract="0.38251125"/>
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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="0.2443673"
                           y3="2.11928"
                           yFract="0.25109953"
                           z3="4.11566"
                           zFract="0.18522322"/>
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                           xFract="0.22021919"
                           y3="2.77611"
                           yFract="0.32892299"
                           z3="9.30294"
                           zFract="0.41867417"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50930332"
                           y3="2.18128"
                           yFract="0.2584455"
                           z3="6.50684"
                           zFract="0.29283708"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75695853"
                           y3="0.0436"
                           yFract="0.00516588"
                           z3="6.15037"
                           zFract="0.27679433"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.52070142"
                           y3="8.42034"
                           yFract="0.99767062"
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                           zFract="0.18920702"/>
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                           xFract="0.50615877"
                           y3="-0.23956"
                           yFract="-0.02838389"
                           z3="8.53302"
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                     <atom elementType="O"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a60"
                           x3="6.34332"
                           xFract="0.7515782"
                           y3="2.17523"
                           yFract="0.25772867"
                           z3="4.13203"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
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                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
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                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
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                     <bond atomRefs2="a40 a52" order="S"/>
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                     <bond atomRefs2="a41 a75" 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.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="0.09826"
                           xFract="0.01164218"
                           y3="4.65348"
                           yFract="0.55136019"
                           z3="10.15714"
                           zFract="0.45711701"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13844"
                           xFract="0.25336967"
                           y3="4.57305"
                           yFract="0.54183057"
                           z3="8.90191"
                           zFract="0.40062601"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04508"
                           xFract="0.00534123"
                           y3="4.21106"
                           yFract="0.49894076"
                           z3="6.26922"
                           zFract="0.28214311"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29374"
                           xFract="0.50873697"
                           y3="6.29641"
                           yFract="0.74602014"
                           z3="8.65943"
                           zFract="0.38971332"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04745"
                           xFract="0.00562204"
                           y3="0.00767"
                           yFract="0.00090877"
                           z3="6.3858"
                           zFract="0.28738974"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.3414"
                           xFract="0.75135071"
                           y3="4.18721"
                           yFract="0.49611493"
                           z3="4.25234"
                           zFract="0.19137444"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34606"
                           xFract="0.75190284"
                           y3="0.00307"
                           yFract="0.00036374"
                           z3="4.19019"
                           zFract="0.18857741"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18567"
                           xFract="0.49593246"
                           y3="4.25299"
                           yFract="0.50390877"
                           z3="6.3685"
                           zFract="0.28661116"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00717"
                           xFract="-0.00084953"
                           y3="6.33717"
                           yFract="0.75084953"
                           z3="4.26848"
                           zFract="0.19210081"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23393"
                           xFract="0.50165047"
                           y3="6.28752"
                           yFract="0.74496682"
                           z3="4.17654"
                           zFract="0.1879631"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.38888"
                           xFract="0.99394313"
                           y3="2.08816"
                           yFract="0.24741232"
                           z3="4.25805"
                           zFract="0.19163141"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.34916"
                           xFract="0.39681991"
                           y3="2.29065"
                           yFract="0.27140403"
                           z3="8.27811"
                           zFract="0.37255221"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.1209"
                           xFract="0.25129147"
                           y3="-0.01347"
                           yFract="-0.00159597"
                           z3="4.20466"
                           zFract="0.18922862"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.04839"
                           xFract="0.24270024"
                           y3="2.11929"
                           yFract="0.25110071"
                           z3="6.27573"
                           zFract="0.28243609"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33565"
                           xFract="0.75066943"
                           y3="2.06337"
                           yFract="0.24447512"
                           z3="6.49024"
                           zFract="0.29209001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11233"
                           xFract="0.25027607"
                           y3="4.19897"
                           yFract="0.49750829"
                           z3="4.13472"
                           zFract="0.18608101"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15733"
                           xFract="0.25560782"
                           y3="6.26878"
                           yFract="0.74274645"
                           z3="6.43418"
                           zFract="0.28956706"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5368"
                           xFract="0.65601896"
                           y3="1.06693"
                           yFract="0.12641351"
                           z3="8.97643"
                           zFract="0.40397975"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.30364"
                           xFract="0.50990995"
                           y3="-0.06273"
                           yFract="-0.00743246"
                           z3="6.3965"
                           zFract="0.28787129"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.2869"
                           xFract="0.27095972"
                           y3="-0.04888"
                           yFract="-0.00579147"
                           z3="8.48217"
                           zFract="0.38173582"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.11261"
                           xFract="0.01334242"
                           y3="2.04889"
                           yFract="0.24275948"
                           z3="8.75218"
                           zFract="0.39388749"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.12267"
                           xFract="0.72543483"
                           y3="4.08722"
                           yFract="0.48426777"
                           z3="8.60678"
                           zFract="0.38734383"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.01746"
                           xFract="0.94993602"
                           y3="6.72676"
                           yFract="0.79700948"
                           z3="8.61912"
                           zFract="0.38789919"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23177"
                           xFract="0.50139455"
                           y3="2.09645"
                           yFract="0.24839455"
                           z3="4.24121"
                           zFract="0.19087354"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28564"
                           xFract="0.74474408"
                           y3="6.29911"
                           yFract="0.74634005"
                           z3="6.41531"
                           zFract="0.28871782"/>
                     <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="-0.06889"
                           xFract="-0.00816232"
                           y3="2.14712"
                           yFract="0.2543981"
                           z3="6.44218"
                           zFract="0.28992709"/>
                     <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="2.13319"
                           xFract="0.25274763"
                           y3="0.12354"
                           yFract="0.01463744"
                           z3="6.24598"
                           zFract="0.28109721"/>
                     <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="8.29194"
                           xFract="0.98245735"
                           y3="-0.00377"
                           yFract="-0.00044668"
                           z3="4.28095"
                           zFract="0.19266202"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.3490"
                           xFract="0.04135071"
                           y3="0.05136"
                           yFract="0.00608531"
                           z3="8.49951"
                           zFract="0.3825162"/>
                     <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="2.0623"
                           xFract="0.24434834"
                           y3="2.1192"
                           yFract="0.25109005"
                           z3="4.11571"
                           zFract="0.18522547"/>
                     <atom elementType="O"
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                           x3="1.85872"
                           xFract="0.22022749"
                           y3="2.7762"
                           yFract="0.32893365"
                           z3="9.30282"
                           zFract="0.41866877"/>
                     <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="4.29894"
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                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" 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.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.09914"
                           xFract="0.01174645"
                           y3="4.65407"
                           yFract="0.55143009"
                           z3="10.1563"
                           zFract="0.45707921"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.13949"
                           xFract="0.25349408"
                           y3="4.57491"
                           yFract="0.54205095"
                           z3="8.90151"
                           zFract="0.40060801"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04466"
                           xFract="0.00529147"
                           y3="4.21146"
                           yFract="0.49898815"
                           z3="6.26932"
                           zFract="0.28214761"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29713"
                           xFract="0.50913863"
                           y3="6.29705"
                           yFract="0.74609597"
                           z3="8.65961"
                           zFract="0.38972142"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04718"
                           xFract="0.00559005"
                           y3="0.00732"
                           yFract="0.0008673"
                           z3="6.38574"
                           zFract="0.28738704"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34128"
                           xFract="0.75133649"
                           y3="4.18658"
                           yFract="0.49604028"
                           z3="4.25255"
                           zFract="0.19138389"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34577"
                           xFract="0.75186848"
                           y3="0.00333"
                           yFract="0.00039455"
                           z3="4.18989"
                           zFract="0.18856391"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18608"
                           xFract="0.49598104"
                           y3="4.25297"
                           yFract="0.5039064"
                           z3="6.3691"
                           zFract="0.28663816"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00747"
                           xFract="-0.00088507"
                           y3="6.33712"
                           yFract="0.7508436"
                           z3="4.26898"
                           zFract="0.19212331"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23372"
                           xFract="0.50162559"
                           y3="6.28745"
                           yFract="0.74495853"
                           z3="4.17663"
                           zFract="0.18796715"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.38818"
                           xFract="0.99386019"
                           y3="2.08823"
                           yFract="0.24742062"
                           z3="4.25803"
                           zFract="0.19163051"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.34996"
                           xFract="0.39691469"
                           y3="2.29097"
                           yFract="0.27144194"
                           z3="8.27596"
                           zFract="0.37245545"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.12048"
                           xFract="0.25124171"
                           y3="-0.01375"
                           yFract="-0.00162915"
                           z3="4.20466"
                           zFract="0.18922862"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.0479"
                           xFract="0.24264218"
                           y3="2.11948"
                           yFract="0.25112322"
                           z3="6.27511"
                           zFract="0.28240819"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33524"
                           xFract="0.75062085"
                           y3="2.06375"
                           yFract="0.24452014"
                           z3="6.49078"
                           zFract="0.29211431"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11202"
                           xFract="0.25023934"
                           y3="4.19907"
                           yFract="0.49752014"
                           z3="4.13489"
                           zFract="0.18608866"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15724"
                           xFract="0.25559716"
                           y3="6.26877"
                           yFract="0.74274526"
                           z3="6.43464"
                           zFract="0.28958776"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53665"
                           xFract="0.65600118"
                           y3="1.0671"
                           yFract="0.12643365"
                           z3="8.97738"
                           zFract="0.4040225"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.30324"
                           xFract="0.50986256"
                           y3="-0.06272"
                           yFract="-0.00743128"
                           z3="6.39633"
                           zFract="0.28786364"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.28604"
                           xFract="0.27085782"
                           y3="-0.04865"
                           yFract="-0.00576422"
                           z3="8.48249"
                           zFract="0.38175023"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.10983"
                           xFract="0.01301303"
                           y3="2.04883"
                           yFract="0.24275237"
                           z3="8.75134"
                           zFract="0.39384968"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.12321"
                           xFract="0.72549882"
                           y3="4.08796"
                           yFract="0.48435545"
                           z3="8.60723"
                           zFract="0.38736409"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.01824"
                           xFract="0.95002844"
                           y3="6.72632"
                           yFract="0.79695735"
                           z3="8.61908"
                           zFract="0.38789739"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23145"
                           xFract="0.50135664"
                           y3="2.09648"
                           yFract="0.2483981"
                           z3="4.24149"
                           zFract="0.19088614"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28518"
                           xFract="0.74468957"
                           y3="6.29941"
                           yFract="0.74637559"
                           z3="6.41567"
                           zFract="0.28873402"/>
                     <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="-0.07033"
                           xFract="-0.00833294"
                           y3="2.14731"
                           yFract="0.25442062"
                           z3="6.44257"
                           zFract="0.28994464"/>
                     <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="2.13316"
                           xFract="0.25274408"
                           y3="0.12423"
                           yFract="0.01471919"
                           z3="6.24601"
                           zFract="0.28109856"/>
                     <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="8.2917"
                           xFract="0.98242891"
                           y3="-0.00396"
                           yFract="-0.00046919"
                           z3="4.28107"
                           zFract="0.19266742"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.34982"
                           xFract="0.04144787"
                           y3="0.05185"
                           yFract="0.00614336"
                           z3="8.49991"
                           zFract="0.3825342"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24428791"
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                           yFract="0.25106635"
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                           zFract="0.18523447"/>
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                           yFract="0.32897275"
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                           zFract="0.41867417"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           xFract="0.50950237"
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                           yFract="0.25853318"
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                           xFract="0.7500"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" 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.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</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="0.01175355"
                           y3="4.65389"
                           yFract="0.55140877"
                           z3="10.15705"
                           zFract="0.45711296"/>
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                           x3="2.13971"
                           xFract="0.25352014"
                           y3="4.57523"
                           yFract="0.54208886"
                           z3="8.90148"
                           zFract="0.40060666"/>
                     <atom elementType="Ni"
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                           x3="0.04455"
                           xFract="0.00527844"
                           y3="4.21157"
                           yFract="0.49900118"
                           z3="6.26934"
                           zFract="0.28214851"/>
                     <atom elementType="Ni"
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                           x3="4.29772"
                           xFract="0.50920853"
                           y3="6.29726"
                           yFract="0.74612085"
                           z3="8.65965"
                           zFract="0.38972322"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04709"
                           xFract="0.00557938"
                           y3="0.00724"
                           yFract="0.00085782"
                           z3="6.38572"
                           zFract="0.28738614"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34124"
                           xFract="0.75133175"
                           y3="4.18641"
                           yFract="0.49602014"
                           z3="4.2526"
                           zFract="0.19138614"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.3457"
                           xFract="0.75186019"
                           y3="0.0034"
                           yFract="0.00040284"
                           z3="4.18979"
                           zFract="0.18855941"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18621"
                           xFract="0.49599645"
                           y3="4.2530"
                           yFract="0.50390995"
                           z3="6.3692"
                           zFract="0.28664266"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00755"
                           xFract="-0.00089455"
                           y3="6.33712"
                           yFract="0.7508436"
                           z3="4.26911"
                           zFract="0.19212916"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23366"
                           xFract="0.50161848"
                           y3="6.28741"
                           yFract="0.74495379"
                           z3="4.17669"
                           zFract="0.18796985"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.38793"
                           xFract="0.99383057"
                           y3="2.08825"
                           yFract="0.24742299"
                           z3="4.25803"
                           zFract="0.19163051"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.35011"
                           xFract="0.39693246"
                           y3="2.29111"
                           yFract="0.27145853"
                           z3="8.27534"
                           zFract="0.37242754"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.12034"
                           xFract="0.25122512"
                           y3="-0.01385"
                           yFract="-0.001641"
                           z3="4.20464"
                           zFract="0.18922772"/>
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                           x3="2.04772"
                           xFract="0.24262085"
                           y3="2.11954"
                           yFract="0.25113033"
                           z3="6.27489"
                           zFract="0.28239829"/>
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                           id="a26"
                           x3="6.3351"
                           xFract="0.75060427"
                           y3="2.06388"
                           yFract="0.24453555"
                           z3="6.49098"
                           zFract="0.29212331"/>
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                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a28"
                           x3="2.11194"
                           xFract="0.25022986"
                           y3="4.19911"
                           yFract="0.49752488"
                           z3="4.13494"
                           zFract="0.18609091"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15718"
                           xFract="0.25559005"
                           y3="6.26878"
                           yFract="0.74274645"
                           z3="6.43476"
                           zFract="0.28959316"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.5366"
                           xFract="0.65599526"
                           y3="1.0672"
                           yFract="0.1264455"
                           z3="8.97769"
                           zFract="0.40403645"/>
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                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a34"
                           x3="4.3031"
                           xFract="0.50984597"
                           y3="-0.06272"
                           yFract="-0.00743128"
                           z3="6.39629"
                           zFract="0.28786184"/>
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                           x3="2.2858"
                           xFract="0.27082938"
                           y3="-0.04859"
                           yFract="-0.00575711"
                           z3="8.48256"
                           zFract="0.38175338"/>
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                           id="a36"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.10905"
                           xFract="0.01292062"
                           y3="2.04882"
                           yFract="0.24275118"
                           z3="8.75108"
                           zFract="0.39383798"/>
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                           x3="6.1234"
                           xFract="0.72552133"
                           y3="4.08812"
                           yFract="0.48437441"
                           z3="8.60739"
                           zFract="0.38737129"/>
                     <atom elementType="Zn"
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                           x3="8.01851"
                           xFract="0.95006043"
                           y3="6.72612"
                           yFract="0.79693365"
                           z3="8.61907"
                           zFract="0.38789694"/>
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                           xFract="0.50134597"
                           y3="2.09651"
                           yFract="0.24840166"
                           z3="4.24157"
                           zFract="0.19088974"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28504"
                           xFract="0.74467299"
                           y3="6.29951"
                           yFract="0.74638744"
                           z3="6.41574"
                           zFract="0.28873717"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="-0.00839336"
                           y3="2.14737"
                           yFract="0.25442773"
                           z3="6.44268"
                           zFract="0.28994959"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.13316"
                           xFract="0.25274408"
                           y3="0.12445"
                           yFract="0.01474526"
                           z3="6.24601"
                           zFract="0.28109856"/>
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                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" 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.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.09956"
                           xFract="0.01179621"
                           y3="4.65351"
                           yFract="0.55136374"
                           z3="10.15871"
                           zFract="0.45718767"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14026"
                           xFract="0.25358531"
                           y3="4.57578"
                           yFract="0.54215403"
                           z3="8.90153"
                           zFract="0.40060891"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04425"
                           xFract="0.00524289"
                           y3="4.21184"
                           yFract="0.49903318"
                           z3="6.26943"
                           zFract="0.28215257"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29857"
                           xFract="0.50930924"
                           y3="6.29784"
                           yFract="0.74618957"
                           z3="8.65973"
                           zFract="0.38972682"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04684"
                           xFract="0.00554976"
                           y3="0.00705"
                           yFract="0.00083531"
                           z3="6.38567"
                           zFract="0.28738389"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34112"
                           xFract="0.75131754"
                           y3="4.18604"
                           yFract="0.4959763"
                           z3="4.25275"
                           zFract="0.19139289"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34549"
                           xFract="0.75183531"
                           y3="0.00356"
                           yFract="0.0004218"
                           z3="4.18954"
                           zFract="0.18854815"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18654"
                           xFract="0.49603555"
                           y3="4.25313"
                           yFract="0.50392536"
                           z3="6.36939"
                           zFract="0.28665122"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00782"
                           xFract="-0.00092654"
                           y3="6.33709"
                           yFract="0.75084005"
                           z3="4.26947"
                           zFract="0.19214536"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23349"
                           xFract="0.50159834"
                           y3="6.28727"
                           yFract="0.7449372"
                           z3="4.17692"
                           zFract="0.1879802"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.38718"
                           xFract="0.99374171"
                           y3="2.08833"
                           yFract="0.24743246"
                           z3="4.25806"
                           zFract="0.19163186"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.3503"
                           xFract="0.39695498"
                           y3="2.29163"
                           yFract="0.27152014"
                           z3="8.27363"
                           zFract="0.37235059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11991"
                           xFract="0.25117417"
                           y3="-0.01412"
                           yFract="-0.00167299"
                           z3="4.20455"
                           zFract="0.18922367"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.04714"
                           xFract="0.24255213"
                           y3="2.11975"
                           yFract="0.25115521"
                           z3="6.2742"
                           zFract="0.28236724"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33469"
                           xFract="0.75055569"
                           y3="2.06423"
                           yFract="0.24457701"
                           z3="6.49157"
                           zFract="0.29214986"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.1117"
                           xFract="0.25020142"
                           y3="4.19923"
                           yFract="0.4975391"
                           z3="4.13506"
                           zFract="0.18609631"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15701"
                           xFract="0.25556991"
                           y3="6.26882"
                           yFract="0.74275118"
                           z3="6.43512"
                           zFract="0.28960936"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53647"
                           xFract="0.65597986"
                           y3="1.06755"
                           yFract="0.12648697"
                           z3="8.97862"
                           zFract="0.40407831"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.30266"
                           xFract="0.50979384"
                           y3="-0.06273"
                           yFract="-0.00743246"
                           z3="6.39618"
                           zFract="0.28785689"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.28525"
                           xFract="0.27076422"
                           y3="-0.04842"
                           yFract="-0.00573697"
                           z3="8.48278"
                           zFract="0.38176328"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.10726"
                           xFract="0.01270853"
                           y3="2.04882"
                           yFract="0.24275118"
                           z3="8.75027"
                           zFract="0.39380153"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.12397"
                           xFract="0.72558886"
                           y3="4.08848"
                           yFract="0.48441706"
                           z3="8.60787"
                           zFract="0.38739289"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.01933"
                           xFract="0.95015758"
                           y3="6.72559"
                           yFract="0.79687085"
                           z3="8.61901"
                           zFract="0.38789424"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23107"
                           xFract="0.50131161"
                           y3="2.09658"
                           yFract="0.24840995"
                           z3="4.2418"
                           zFract="0.19090009"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28462"
                           xFract="0.74462322"
                           y3="6.29984"
                           yFract="0.74642654"
                           z3="6.41587"
                           zFract="0.28874302"/>
                     <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="-0.0725"
                           xFract="-0.00859005"
                           y3="2.14754"
                           yFract="0.25444787"
                           z3="6.4430"
                           zFract="0.289964"/>
                     <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="2.13316"
                           xFract="0.25274408"
                           y3="0.1251"
                           yFract="0.01482227"
                           z3="6.24597"
                           zFract="0.28109676"/>
                     <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="8.29139"
                           xFract="0.98239218"
                           y3="-0.00416"
                           yFract="-0.00049289"
                           z3="4.28141"
                           zFract="0.19268272"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.35079"
                           xFract="0.0415628"
                           y3="0.05231"
                           yFract="0.00619787"
                           z3="8.50049"
                           zFract="0.38256031"/>
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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="0.24420616"
                           y3="2.11874"
                           yFract="0.25103555"
                           z3="4.11615"
                           zFract="0.18524527"/>
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                           xFract="0.22025"
                           y3="2.7771"
                           yFract="0.32904028"
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                           zFract="0.41865212"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50972156"
                           y3="2.1826"
                           yFract="0.2586019"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           zFract="0.09495005"/>
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                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.75150237"
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                           yFract="0.25787085"
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                           xFract="0.79895853"
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                           yFract="0.2894218"
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                           xFract="0.0000"
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                           xFract="0.00186137"
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                           yFract="0.74444313"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           xFract="0.24331754"
                           y3="4.10018"
                           yFract="0.48580332"
                           z3="6.10646"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" 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.171">
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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="0.01188033"
                           y3="4.65351"
                           yFract="0.55136374"
                           z3="10.15917"
                           zFract="0.45720837"/>
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                           xFract="0.25362441"
                           y3="4.57542"
                           yFract="0.54211137"
                           z3="8.90182"
                           zFract="0.40062196"/>
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                           xFract="0.00521445"
                           y3="4.2120"
                           yFract="0.49905213"
                           z3="6.26951"
                           zFract="0.28215617"/>
                     <atom elementType="Ni"
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                           x3="4.29753"
                           xFract="0.50918602"
                           y3="6.29828"
                           yFract="0.74624171"
                           z3="8.65974"
                           zFract="0.38972727"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.04662"
                           xFract="0.0055237"
                           y3="0.00702"
                           yFract="0.00083175"
                           z3="6.38566"
                           zFract="0.28738344"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.34097"
                           xFract="0.75129976"
                           y3="4.18598"
                           yFract="0.49596919"
                           z3="4.25289"
                           zFract="0.19139919"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34536"
                           xFract="0.75181991"
                           y3="0.00361"
                           yFract="0.00042773"
                           z3="4.18942"
                           zFract="0.18854275"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.18677"
                           xFract="0.4960628"
                           y3="4.25338"
                           yFract="0.50395498"
                           z3="6.3693"
                           zFract="0.28664716"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00808"
                           xFract="-0.00095735"
                           y3="6.33706"
                           yFract="0.75083649"
                           z3="4.26972"
                           zFract="0.19215662"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23336"
                           xFract="0.50158294"
                           y3="6.28711"
                           yFract="0.74491825"
                           z3="4.17718"
                           zFract="0.1879919"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="8.38642"
                           xFract="0.99365166"
                           y3="2.0884"
                           yFract="0.24744076"
                           z3="4.25812"
                           zFract="0.19163456"/>
                     <atom elementType="Mg"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="3.34999"
                           xFract="0.39691825"
                           y3="2.2923"
                           yFract="0.27159953"
                           z3="8.27232"
                           zFract="0.37229163"/>
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                           id="a23"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a24"
                           x3="2.11948"
                           xFract="0.25112322"
                           y3="-0.01436"
                           yFract="-0.00170142"
                           z3="4.20444"
                           zFract="0.18921872"/>
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                           xFract="0.24247393"
                           y3="2.11994"
                           yFract="0.25117773"
                           z3="6.27349"
                           zFract="0.28233528"/>
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                           xFract="0.75051185"
                           y3="2.06451"
                           yFract="0.24461019"
                           z3="6.49215"
                           zFract="0.29217597"/>
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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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                           x3="2.11149"
                           xFract="0.25017654"
                           y3="4.19935"
                           yFract="0.49755332"
                           z3="4.13513"
                           zFract="0.18609946"/>
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                           x3="2.15684"
                           xFract="0.25554976"
                           y3="6.26888"
                           yFract="0.74275829"
                           z3="6.43543"
                           zFract="0.28962331"/>
                     <atom elementType="Cu"
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                           x3="5.5364"
                           xFract="0.65597156"
                           y3="1.06803"
                           yFract="0.12654384"
                           z3="8.97951"
                           zFract="0.40411836"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.30223"
                           xFract="0.50974289"
                           y3="-0.06277"
                           yFract="-0.0074372"
                           z3="6.39614"
                           zFract="0.28785509"/>
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                           x3="2.28509"
                           xFract="0.27074526"
                           y3="-0.04828"
                           yFract="-0.00572038"
                           z3="8.48297"
                           zFract="0.38177183"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.01263744"
                           y3="2.04887"
                           yFract="0.24275711"
                           z3="8.74944"
                           zFract="0.39376418"/>
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                           xFract="0.72565166"
                           y3="4.08864"
                           yFract="0.48443602"
                           z3="8.60834"
                           zFract="0.38741404"/>
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                     <bond atomRefs2="a15 a20" order="S"/>
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                     <bond atomRefs2="a21 a52" order="S"/>
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                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" 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.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="0.10098"
                           xFract="0.01196445"
                           y3="4.6535"
                           yFract="0.55136256"
                           z3="10.15963"
                           zFract="0.45722907"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="2.14092"
                           xFract="0.25366351"
                           y3="4.57506"
                           yFract="0.54206872"
                           z3="8.90212"
                           zFract="0.40063546"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="0.04378"
                           xFract="0.0051872"
                           y3="4.21216"
                           yFract="0.49907109"
                           z3="6.2696"
                           zFract="0.28216022"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="4.29648"
                           xFract="0.50906161"
                           y3="6.29872"
                           yFract="0.74629384"
                           z3="8.65975"
                           zFract="0.38972772"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="0.0464"
                           xFract="0.00549763"
                           y3="0.00698"
                           yFract="0.00082701"
                           z3="6.38564"
                           zFract="0.28738254"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="6.34081"
                           xFract="0.75128081"
                           y3="4.18591"
                           yFract="0.4959609"
                           z3="4.25302"
                           zFract="0.19140504"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="6.34522"
                           xFract="0.75180332"
                           y3="0.00367"
                           yFract="0.00043483"
                           z3="4.18931"
                           zFract="0.1885378"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.1870"
                           xFract="0.49609005"
                           y3="4.25363"
                           yFract="0.5039846"
                           z3="6.36922"
                           zFract="0.28664356"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a14"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="-0.00835"
                           xFract="-0.00098934"
                           y3="6.33703"
                           yFract="0.75083294"
                           z3="4.26996"
                           zFract="0.19216742"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="4.23323"
                           xFract="0.50156754"
                           y3="6.28696"
                           yFract="0.74490047"
                           z3="4.17744"
                           zFract="0.1880036"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="8.38566"
                           xFract="0.99356161"
                           y3="2.08847"
                           yFract="0.24744905"
                           z3="4.25818"
                           zFract="0.19163726"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.34968"
                           xFract="0.39688152"
                           y3="2.29297"
                           yFract="0.27167891"
                           z3="8.2710"
                           zFract="0.37223222"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="2.11906"
                           xFract="0.25107346"
                           y3="-0.0146"
                           yFract="-0.00172986"
                           z3="4.20432"
                           zFract="0.18921332"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="2.04581"
                           xFract="0.24239455"
                           y3="2.12014"
                           yFract="0.25120142"
                           z3="6.27279"
                           zFract="0.28230378"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="6.33396"
                           xFract="0.75046919"
                           y3="2.06478"
                           yFract="0.24464218"
                           z3="6.49274"
                           zFract="0.29220252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="2.11129"
                           xFract="0.25015284"
                           y3="4.19947"
                           yFract="0.49756754"
                           z3="4.13521"
                           zFract="0.18610306"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="2.15667"
                           xFract="0.25552962"
                           y3="6.26893"
                           yFract="0.74276422"
                           z3="6.43574"
                           zFract="0.28963726"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="5.53632"
                           xFract="0.65596209"
                           y3="1.06851"
                           yFract="0.12660071"
                           z3="8.98041"
                           zFract="0.40415887"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.30179"
                           xFract="0.50969076"
                           y3="-0.06281"
                           yFract="-0.00744194"
                           z3="6.39609"
                           zFract="0.28785284"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="2.28493"
                           xFract="0.2707263"
                           y3="-0.04814"
                           yFract="-0.00570379"
                           z3="8.48317"
                           zFract="0.38178083"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="0.10605"
                           xFract="0.01256517"
                           y3="2.04893"
                           yFract="0.24276422"
                           z3="8.7486"
                           zFract="0.39372637"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="6.12503"
                           xFract="0.72571445"
                           y3="4.0888"
                           yFract="0.48445498"
                           z3="8.60882"
                           zFract="0.38743564"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="8.02094"
                           xFract="0.95034834"
                           y3="6.72478"
                           yFract="0.79677488"
                           z3="8.61876"
                           zFract="0.38788299"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="4.23054"
                           xFract="0.50124882"
                           y3="2.09677"
                           yFract="0.24843246"
                           z3="4.24219"
                           zFract="0.19091764"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="6.28384"
                           xFract="0.74453081"
                           y3="6.30056"
                           yFract="0.74651185"
                           z3="6.41578"
                           zFract="0.28873897"/>
                     <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="-0.07618"
                           xFract="-0.00902607"
                           y3="2.14785"
                           yFract="0.2544846"
                           z3="6.44358"
                           zFract="0.2899901"/>
                     <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="2.13315"
                           xFract="0.25274289"
                           y3="0.12638"
                           yFract="0.01497393"
                           z3="6.24581"
                           zFract="0.28108956"/>
                     <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="8.29088"
                           xFract="0.98233175"
                           y3="-0.0044"
                           yFract="-0.00052133"
                           z3="4.28205"
                           zFract="0.19271152"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.35163"
                           xFract="0.04166232"
                           y3="0.05254"
                           yFract="0.00622512"
                           z3="8.50147"
                           zFract="0.38260441"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.24407583"
                           y3="2.11832"
                           yFract="0.25098578"
                           z3="4.11641"
                           zFract="0.18525698"/>
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                           xFract="0.22030924"
                           y3="2.77792"
                           yFract="0.32913744"
                           z3="9.30058"
                           zFract="0.41856796"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5100782"
                           y3="2.18326"
                           yFract="0.25868009"
                           z3="6.50572"
                           zFract="0.29278668"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75685545"
                           y3="0.04099"
                           yFract="0.00485664"
                           z3="6.1515"
                           zFract="0.27684518"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.52066232"
                           y3="8.42119"
                           yFract="0.99777133"
                           z3="4.20418"
                           zFract="0.18920702"/>
                     <atom elementType="O"
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                           xFract="0.50592536"
                           y3="-0.23925"
                           yFract="-0.02834716"
                           z3="8.5355"
                           zFract="0.38413591"/>
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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="6.34227"
                           xFract="0.75145379"
                           y3="2.17728"
                           yFract="0.25797156"
                           z3="4.13253"
                           zFract="0.18598245"/>
                     <atom elementType="O"
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                           x3="6.74423"
                           xFract="0.79907938"
                           y3="2.44424"
                           yFract="0.2896019"
                           z3="9.31656"
                           zFract="0.41928713"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.174">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           yFract="0.50397038"
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                           y3="6.28704"
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                           z3="0.0000"
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                           yFract="0.49756043"
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                           y3="6.26891"
                           yFract="0.74276185"
                           z3="6.43558"
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                           y3="4.2200"
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                           zFract="0.0000"/>
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                     <bond atomRefs2="a8 a76" order="S"/>
                     <bond atomRefs2="a8 a59" order="S"/>
                     <bond atomRefs2="a9 a80" order="S"/>
                     <bond atomRefs2="a9 a67" order="S"/>
                     <bond atomRefs2="a9 a77" order="S"/>
                     <bond atomRefs2="a9 a74" order="S"/>
                     <bond atomRefs2="a9 a60" order="S"/>
                     <bond atomRefs2="a10 a54" order="S"/>
                     <bond atomRefs2="a10 a55" order="S"/>
                     <bond atomRefs2="a10 a47" order="S"/>
                     <bond atomRefs2="a11 a73" order="S"/>
                     <bond atomRefs2="a11 a78" order="S"/>
                     <bond atomRefs2="a11 a65" order="S"/>
                     <bond atomRefs2="a11 a77" order="S"/>
                     <bond atomRefs2="a11 a53" order="S"/>
                     <bond atomRefs2="a12 a72" order="S"/>
                     <bond atomRefs2="a12 a76" order="S"/>
                     <bond atomRefs2="a12 a79" order="S"/>
                     <bond atomRefs2="a12 a69" order="S"/>
                     <bond atomRefs2="a13 a18" order="S"/>
                     <bond atomRefs2="a13 a49" order="S"/>
                     <bond atomRefs2="a13 a44" order="S"/>
                     <bond atomRefs2="a13 a50" order="S"/>
                     <bond atomRefs2="a13 a42" order="S"/>
                     <bond atomRefs2="a13 a64" order="S"/>
                     <bond atomRefs2="a13 a20" order="S"/>
                     <bond atomRefs2="a13 a52" order="S"/>
                     <bond atomRefs2="a13 a21" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a52" order="S"/>
                     <bond atomRefs2="a14 a21" order="S"/>
                     <bond atomRefs2="a14 a56" order="S"/>
                     <bond atomRefs2="a14 a54" order="S"/>
                     <bond atomRefs2="a14 a18" order="S"/>
                     <bond atomRefs2="a14 a44" order="S"/>
                     <bond atomRefs2="a15 a62" order="S"/>
                     <bond atomRefs2="a15 a20" order="S"/>
                     <bond atomRefs2="a15 a66" order="S"/>
                     <bond atomRefs2="a15 a69" order="S"/>
                     <bond atomRefs2="a16 a63" order="S"/>
                     <bond atomRefs2="a16 a70" order="S"/>
                     <bond atomRefs2="a16 a62" order="S"/>
                     <bond atomRefs2="a16 a20" order="S"/>
                     <bond atomRefs2="a17 a73" order="S"/>
                     <bond atomRefs2="a17 a57" order="S"/>
                     <bond atomRefs2="a17 a36" order="S"/>
                     <bond atomRefs2="a17 a72" order="S"/>
                     <bond atomRefs2="a17 a77" order="S"/>
                     <bond atomRefs2="a17 a80" order="S"/>
                     <bond atomRefs2="a17 a70" order="S"/>
                     <bond atomRefs2="a18 a49" order="S"/>
                     <bond atomRefs2="a18 a44" order="S"/>
                     <bond atomRefs2="a18 a46" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a56" order="S"/>
                     <bond atomRefs2="a19 a47" order="S"/>
                     <bond atomRefs2="a19 a60" order="S"/>
                     <bond atomRefs2="a19 a67" order="S"/>
                     <bond atomRefs2="a20 a66" order="S"/>
                     <bond atomRefs2="a20 a62" order="S"/>
                     <bond atomRefs2="a20 a64" order="S"/>
                     <bond atomRefs2="a20 a42" order="S"/>
                     <bond atomRefs2="a21 a59" order="S"/>
                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a56" order="S"/>
                     <bond atomRefs2="a21 a76" order="S"/>
                     <bond atomRefs2="a21 a49" order="S"/>
                     <bond atomRefs2="a22 a51" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a35" order="S"/>
                     <bond atomRefs2="a22 a30" order="S"/>
                     <bond atomRefs2="a22 a53" order="S"/>
                     <bond atomRefs2="a23 a76" order="S"/>
                     <bond atomRefs2="a23 a72" order="S"/>
                     <bond atomRefs2="a23 a74" order="S"/>
                     <bond atomRefs2="a23 a52" order="S"/>
                     <bond atomRefs2="a23 a64" order="S"/>
                     <bond atomRefs2="a24 a44" order="S"/>
                     <bond atomRefs2="a24 a50" order="S"/>
                     <bond atomRefs2="a24 a45" order="S"/>
                     <bond atomRefs2="a25 a65" order="S"/>
                     <bond atomRefs2="a25 a45" order="S"/>
                     <bond atomRefs2="a25 a43" order="S"/>
                     <bond atomRefs2="a25 a50" order="S"/>
                     <bond atomRefs2="a26 a55" order="S"/>
                     <bond atomRefs2="a26 a53" order="S"/>
                     <bond atomRefs2="a26 a75" order="S"/>
                     <bond atomRefs2="a27 a59" order="S"/>
                     <bond atomRefs2="a27 a54" order="S"/>
                     <bond atomRefs2="a27 a56" order="S"/>
                     <bond atomRefs2="a28 a70" order="S"/>
                     <bond atomRefs2="a28 a64" order="S"/>
                     <bond atomRefs2="a28 a65" order="S"/>
                     <bond atomRefs2="a28 a50" order="S"/>
                     <bond atomRefs2="a29 a73" order="S"/>
                     <bond atomRefs2="a29 a71" order="S"/>
                     <bond atomRefs2="a29 a63" order="S"/>
                     <bond atomRefs2="a30 a58" order="S"/>
                     <bond atomRefs2="a30 a61" order="S"/>
                     <bond atomRefs2="a31 a69" order="S"/>
                     <bond atomRefs2="a31 a64" order="S"/>
                     <bond atomRefs2="a31 a66" order="S"/>
                     <bond atomRefs2="a31 a49" order="S"/>
                     <bond atomRefs2="a31 a76" order="S"/>
                     <bond atomRefs2="a32 a46" order="S"/>
                     <bond atomRefs2="a32 a42" order="S"/>
                     <bond atomRefs2="a32 a44" order="S"/>
                     <bond atomRefs2="a33 a70" order="S"/>
                     <bond atomRefs2="a33 a69" order="S"/>
                     <bond atomRefs2="a33 a64" order="S"/>
                     <bond atomRefs2="a33 a62" order="S"/>
                     <bond atomRefs2="a33 a72" order="S"/>
                     <bond atomRefs2="a34 a58" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a55" order="S"/>
                     <bond atomRefs2="a34 a45" order="S"/>
                     <bond atomRefs2="a35 a45" order="S"/>
                     <bond atomRefs2="a35 a48" order="S"/>
                     <bond atomRefs2="a35 a58" order="S"/>
                     <bond atomRefs2="a36 a79" order="S"/>
                     <bond atomRefs2="a36 a74" order="S"/>
                     <bond atomRefs2="a36 a72" order="S"/>
                     <bond atomRefs2="a36 a80" order="S"/>
                     <bond atomRefs2="a37 a51" order="S"/>
                     <bond atomRefs2="a37 a48" order="S"/>
                     <bond atomRefs2="a38 a81" order="S"/>
                     <bond atomRefs2="a38 a75" order="S"/>
                     <bond atomRefs2="a38 a61" order="S"/>
                     <bond atomRefs2="a38 a78" order="S"/>
                     <bond atomRefs2="a39 a41" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a40 a52" order="S"/>
                     <bond atomRefs2="a40 a60" order="S"/>
                     <bond atomRefs2="a40 a77" order="S"/>
                     <bond atomRefs2="a40 a50" order="S"/>
                     <bond atomRefs2="a41 a73" order="S"/>
                     <bond atomRefs2="a41 a81" order="S"/>
                     <bond atomRefs2="a41 a80" order="S"/>
                     <bond atomRefs2="a41 a75" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="81">0.000 0.000 0.010 0.000 0.001 0.009 0.005 0.007 -0.001 0.004 -0.000 -0.000 0.001 0.001 0.003 -0.001 -0.000 -0.000 0.000 0.001 0.002 0.002 -0.004 0.001 0.003 0.001 0.005 -0.001 -0.003 -0.000 0.004 0.001 0.000 0.000 -0.001 0.004 -0.000 -0.001 -0.001 -0.001 -0.002 0.011 0.008 0.001 0.006 0.003 0.005 0.004 0.003 0.002 0.001 0.008 -0.003 0.006 0.004 -0.001 0.001 0.001 0.009 0.005 -0.000 0.001 0.010 0.002 0.001 0.005 0.004 0.001 -0.001 0.002 0.003 0.003 -0.001 0.006 -0.005 0.003 -0.004 -0.003 0.001 0.001 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.000 -0.001 0.012 -0.000 -0.002 0.009 0.004 0.002 0.007 -0.002 0.004 0.000 0.003 0.002 0.003 -0.001 -0.000 -0.003 0.001 0.002 0.003 -0.000 -0.004 0.002 -0.003 0.004 0.003 -0.003 0.001 0.000 0.003 0.001 0.001 0.002 0.001 0.006 0.000 -0.002 -0.001 -0.001 0.001 0.158 0.063 -0.001 0.088 0.019 0.056 0.060 0.018 0.031 0.013 0.113 -0.055 0.051 0.041 -0.027 0.003 0.009 0.113 0.093 -0.002 0.015 0.118 0.051 0.084 0.057 0.100 0.002 -0.030 0.041 0.134 0.052 0.017 0.132 -0.084 0.065 0.021 -0.032 -0.005 0.028 0.013</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 0.199 1.369 0.271 1.527 1.518 1.508 1.042 -0.735 0.570 -1.066 0.000 0.001 0.001 0.001 -0.000 -0.000 -0.001 0.000 0.001 0.001 0.014 0.533 -0.024 0.163 -0.251 -0.293 0.155 0.411 0.005 -0.253 0.006 0.005 0.004 0.002 0.009 0.001 -0.002 0.001 0.000 0.005 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 0.199 1.391 0.271 1.525 1.535 1.517 1.051 -0.730 0.573 -1.062 0.000 0.005 0.003 0.007 -0.001 -0.001 -0.005 0.002 0.004 0.006 0.015 0.524 -0.022 0.164 -0.246 -0.285 0.150 0.409 0.005 -0.246 0.008 0.006 0.006 0.001 0.019 0.001 -0.005 -0.001 -0.002 0.004 0.169 0.071 -0.001 0.094 0.021 0.061 0.064 0.021 0.033 0.014 0.120 -0.058 0.057 0.045 -0.028 0.004 0.010 0.122 0.098 -0.002 0.015 0.129 0.054 0.086 0.063 0.104 0.003 -0.032 0.043 0.137 0.055 0.016 0.138 -0.089 0.068 0.017 -0.035 -0.004 0.029 0.013</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.148</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.674</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">6.698</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">8.520</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-429.12947230</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-429.12096933</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-429.12522082</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3848</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2613848E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="0.10134"
                        xFract="0.01200711"
                        y3="4.65385"
                        yFract="0.55140403"
                        z3="10.15868"
                        zFract="0.45718632"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="2.14098"
                        xFract="0.25367062"
                        y3="4.57543"
                        yFract="0.54211256"
                        z3="8.90201"
                        zFract="0.40063051"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="0.04372"
                        xFract="0.00518009"
                        y3="4.21214"
                        yFract="0.49906872"
                        z3="6.26961"
                        zFract="0.28216067"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="4.29706"
                        xFract="0.50913033"
                        y3="6.29876"
                        yFract="0.74629858"
                        z3="8.65982"
                        zFract="0.38973087"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.04639"
                        xFract="0.00549645"
                        y3="0.00709"
                        yFract="0.00084005"
                        z3="6.3857"
                        zFract="0.28738524"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.34077"
                        xFract="0.75127607"
                        y3="4.18612"
                        yFract="0.49598578"
                        z3="4.25302"
                        zFract="0.19140504"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="6.34519"
                        xFract="0.75179976"
                        y3="0.0036"
                        yFract="0.00042654"
                        z3="4.18947"
                        zFract="0.188545"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.18689"
                        xFract="0.49607701"
                        y3="4.25378"
                        yFract="0.50400237"
                        z3="6.36921"
                        zFract="0.28664311"/>
                  <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="2.1100"
                        xFract="0.2500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="-0.00838"
                        xFract="-0.00099289"
                        y3="6.33702"
                        yFract="0.75083175"
                        z3="4.26989"
                        zFract="0.19216427"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="4.2332"
                        xFract="0.50156398"
                        y3="6.28702"
                        yFract="0.74490758"
                        z3="4.17738"
                        zFract="0.1880009"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="8.38563"
                        xFract="0.99355806"
                        y3="2.08847"
                        yFract="0.24744905"
                        z3="4.25821"
                        zFract="0.19163861"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.34955"
                        xFract="0.39686611"
                        y3="2.29304"
                        yFract="0.2716872"
                        z3="8.27087"
                        zFract="0.37222637"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.11904"
                        xFract="0.25107109"
                        y3="-0.0146"
                        yFract="-0.00172986"
                        z3="4.20431"
                        zFract="0.18921287"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.0457"
                        xFract="0.24238152"
                        y3="2.12013"
                        yFract="0.25120024"
                        z3="6.27269"
                        zFract="0.28229928"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.33389"
                        xFract="0.7504609"
                        y3="2.06474"
                        yFract="0.24463744"
                        z3="6.49276"
                        zFract="0.29220342"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.11127"
                        xFract="0.25015047"
                        y3="4.19948"
                        yFract="0.49756872"
                        z3="4.13511"
                        zFract="0.18609856"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.15667"
                        xFract="0.25552962"
                        y3="6.26894"
                        yFract="0.7427654"
                        z3="6.43571"
                        zFract="0.28963591"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.53634"
                        xFract="0.65596445"
                        y3="1.06865"
                        yFract="0.1266173"
                        z3="8.98042"
                        zFract="0.40415932"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.30173"
                        xFract="0.50968365"
                        y3="-0.06276"
                        yFract="-0.00743602"
                        z3="6.39616"
                        zFract="0.28785599"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="2.28521"
                        xFract="0.27075948"
                        y3="-0.04796"
                        yFract="-0.00568246"
                        z3="8.48319"
                        zFract="0.38178173"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="0.10688"
                        xFract="0.01266351"
                        y3="2.04898"
                        yFract="0.24277014"
                        z3="8.74843"
                        zFract="0.39371872"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="6.12494"
                        xFract="0.72570379"
                        y3="4.08916"
                        yFract="0.48449763"
                        z3="8.60877"
                        zFract="0.38743339"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="8.02101"
                        xFract="0.95035664"
                        y3="6.72493"
                        yFract="0.79679265"
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   </module>
</module>
