<?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">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
               <parameter dictRef="cc:programVersion">
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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>
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                  <bond atomRefs2="a41 a80" order="S"/>
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               <formula concise="HCu10Mg10Ni10O40Zn10">
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                  <scalar units="unit:dalton">2759.510000000007</scalar>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <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="0.24616588"
                           y3="6.38098"
                           yFract="0.75604028"
                           z3="10.09642"
                           zFract="0.45438434"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a4"
                           x3="6.35265"
                           xFract="0.75268365"
                           y3="4.20417"
                           yFract="0.49812441"
                           z3="8.4423"
                           zFract="0.37994149"/>
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                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a6"
                           x3="6.34743"
                           xFract="0.75206517"
                           y3="0.01953"
                           yFract="0.00231398"
                           z3="8.48199"
                           zFract="0.38172772"/>
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                           id="a7"
                           x3="2.08158"
                           xFract="0.2466327"
                           y3="0.05019"
                           yFract="0.00594668"
                           z3="8.53279"
                           zFract="0.38401395"/>
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                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a11"
                           x3="4.23786"
                           xFract="0.50211611"
                           y3="2.11699"
                           yFract="0.2508282"
                           z3="4.25147"
                           zFract="0.19133528"/>
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                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a13"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a14"
                           x3="0.00384"
                           xFract="0.00045498"
                           y3="8.42005"
                           yFract="0.99763626"
                           z3="6.39806"
                           zFract="0.28794149"/>
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                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a17"
                           x3="6.3416"
                           xFract="0.75137441"
                           y3="2.10483"
                           yFract="0.24938744"
                           z3="6.37825"
                           zFract="0.28704995"/>
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                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a19"
                           x3="6.33446"
                           xFract="0.75052844"
                           y3="4.21015"
                           yFract="0.49883294"
                           z3="4.23336"
                           zFract="0.19052025"/>
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                           id="a20"
                           x3="4.20759"
                           xFract="0.49852962"
                           y3="8.43453"
                           yFract="0.9993519"
                           z3="6.38116"
                           zFract="0.28718092"/>
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                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="2.11082"
                           xFract="0.25009716"
                           y3="4.19728"
                           yFract="0.49730806"
                           z3="4.23081"
                           zFract="0.19040549"/>
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                           id="a23"
                           x3="8.42053"
                           xFract="0.99769313"
                           y3="2.09365"
                           yFract="0.2480628"
                           z3="4.18479"
                           zFract="0.18833438"/>
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                           id="a24"
                           x3="0.00067"
                           xFract="0.00007938"
                           y3="4.21681"
                           yFract="0.49962204"
                           z3="6.38268"
                           zFract="0.28724932"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="8.37206"
                           xFract="0.99195024"
                           y3="6.35429"
                           yFract="0.75287796"
                           z3="8.66822"
                           zFract="0.39010891"/>
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                           id="a27"
                           x3="6.37695"
                           xFract="0.7555628"
                           y3="6.32101"
                           yFract="0.74893483"
                           z3="6.40111"
                           zFract="0.28807876"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="8.41624"
                           xFract="0.99718483"
                           y3="2.09568"
                           yFract="0.24830332"
                           z3="8.63066"
                           zFract="0.38841854"/>
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                           id="a30"
                           x3="2.12508"
                           xFract="0.25178673"
                           y3="0.02322"
                           yFract="0.00275118"
                           z3="4.23416"
                           zFract="0.19055626"/>
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                           id="a31"
                           x3="6.33731"
                           xFract="0.75086611"
                           y3="0.01609"
                           yFract="0.0019064"
                           z3="4.25298"
                           zFract="0.19140324"/>
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                           id="a32"
                           x3="2.08576"
                           xFract="0.24712796"
                           y3="4.14723"
                           yFract="0.49137796"
                           z3="8.51991"
                           zFract="0.38343429"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="4.24597"
                           xFract="0.50307701"
                           y3="2.09459"
                           yFract="0.24817417"
                           z3="8.55389"
                           zFract="0.38496355"/>
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                           xFract="0.50277607"
                           y3="6.32188"
                           yFract="0.74903791"
                           z3="4.24801"
                           zFract="0.19117957"/>
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                           xFract="0.24892299"
                           y3="6.3192"
                           yFract="0.74872038"
                           z3="6.22683"
                           zFract="0.28023537"/>
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                           y3="4.21953"
                           yFract="0.49994431"
                           z3="6.38891"
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                           xFract="0.24441943"
                           y3="2.11506"
                           yFract="0.25059953"
                           z3="6.3930"
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                           xFract="0.51190403"
                           y3="6.34174"
                           yFract="0.751391"
                           z3="8.49861"
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                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.07432"
                           xFract="0.24577251"
                           y3="6.37893"
                           yFract="0.75579739"
                           z3="10.09399"
                           zFract="0.45427498"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.36825"
                           xFract="0.75453199"
                           y3="4.20437"
                           yFract="0.4981481"
                           z3="8.43696"
                           zFract="0.37970117"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3603"
                           xFract="0.75359005"
                           y3="0.02542"
                           yFract="0.00301185"
                           z3="8.47453"
                           zFract="0.38139199"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08158"
                           xFract="0.2466327"
                           y3="0.05583"
                           yFract="0.00661493"
                           z3="8.53048"
                           zFract="0.38390999"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22454"
                           xFract="0.50053791"
                           y3="2.1211"
                           yFract="0.25131517"
                           z3="4.24708"
                           zFract="0.19113771"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01182"
                           xFract="0.00140047"
                           y3="8.41868"
                           yFract="0.99747393"
                           z3="6.40261"
                           zFract="0.28814626"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33839"
                           xFract="0.75099408"
                           y3="2.11026"
                           yFract="0.25003081"
                           z3="6.3742"
                           zFract="0.28686769"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33412"
                           xFract="0.75048815"
                           y3="4.20615"
                           yFract="0.498359"
                           z3="4.23608"
                           zFract="0.19064266"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19917"
                           xFract="0.49753199"
                           y3="8.42994"
                           yFract="0.99880806"
                           z3="6.38445"
                           zFract="0.28732898"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10866"
                           xFract="0.24984123"
                           y3="4.19685"
                           yFract="0.49725711"
                           z3="4.2330"
                           zFract="0.19050405"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42122"
                           xFract="0.99777488"
                           y3="2.09437"
                           yFract="0.2481481"
                           z3="4.18298"
                           zFract="0.18825293"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00146"
                           xFract="0.00017299"
                           y3="4.21677"
                           yFract="0.4996173"
                           z3="6.38298"
                           zFract="0.28726283"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.38068"
                           xFract="0.99297156"
                           y3="6.35075"
                           yFract="0.75245853"
                           z3="8.67843"
                           zFract="0.39056841"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.37626"
                           xFract="0.75548104"
                           y3="6.31574"
                           yFract="0.74831043"
                           z3="6.3976"
                           zFract="0.28792079"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.4176"
                           xFract="0.99734597"
                           y3="2.09849"
                           yFract="0.24863626"
                           z3="8.63821"
                           zFract="0.38875833"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12094"
                           xFract="0.25129621"
                           y3="0.0210"
                           yFract="0.00248815"
                           z3="4.23948"
                           zFract="0.19079568"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34022"
                           xFract="0.7512109"
                           y3="0.0146"
                           yFract="0.00172986"
                           z3="4.2587"
                           zFract="0.19166067"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08601"
                           xFract="0.24715758"
                           y3="4.15102"
                           yFract="0.49182701"
                           z3="8.52105"
                           zFract="0.3834856"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23904"
                           xFract="0.50225592"
                           y3="2.10224"
                           yFract="0.24908057"
                           z3="8.55664"
                           zFract="0.38508731"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23646"
                           xFract="0.50195024"
                           y3="6.31957"
                           yFract="0.74876422"
                           z3="4.25355"
                           zFract="0.19142889"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08338"
                           xFract="0.24684597"
                           y3="6.31482"
                           yFract="0.74820142"
                           z3="6.22398"
                           zFract="0.28010711"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20671"
                           xFract="0.49842536"
                           y3="4.21827"
                           yFract="0.49979502"
                           z3="6.39224"
                           zFract="0.28767957"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06493"
                           xFract="0.24465995"
                           y3="2.11762"
                           yFract="0.25090284"
                           z3="6.39096"
                           zFract="0.28762196"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.30979"
                           xFract="0.51063863"
                           y3="6.33644"
                           yFract="0.75076303"
                           z3="8.49884"
                           zFract="0.38248605"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00007"
                           xFract="0.00000829"
                           y3="6.32344"
                           yFract="0.74922275"
                           z3="4.20572"
                           zFract="0.18927633"/>
                     <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"
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                           x3="8.38975"
                           xFract="0.99404621"
                           y3="2.1216"
                           yFract="0.25137441"
                           z3="6.20011"
                           zFract="0.27903285"/>
                     <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="2.09156"
                           xFract="0.24781517"
                           y3="0.02852"
                           yFract="0.00337915"
                           z3="6.4593"
                           zFract="0.29069757"/>
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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="8.4185"
                           xFract="0.99745261"
                           y3="0.06174"
                           yFract="0.00731517"
                           z3="4.23851"
                           zFract="0.19075203"/>
                     <atom elementType="O"
                           id="a48"
                           x3="8.43669"
                           xFract="0.99960782"
                           y3="0.05451"
                           yFract="0.00645853"
                           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"/>
                     <atom elementType="O"
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                           xFract="0.27293128"
                           y3="2.10503"
                           yFract="0.24941114"
                           z3="4.21114"
                           zFract="0.18952025"/>
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                           xFract="0.25956991"
                           y3="2.07885"
                           yFract="0.24630924"
                           z3="8.59301"
                           zFract="0.38672412"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" 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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.07209"
                           xFract="0.24550829"
                           y3="6.37759"
                           yFract="0.75563863"
                           z3="10.09593"
                           zFract="0.45436229"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.37573"
                           xFract="0.75541825"
                           y3="4.20528"
                           yFract="0.49825592"
                           z3="8.43605"
                           zFract="0.37966022"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36565"
                           xFract="0.75422393"
                           y3="0.02882"
                           yFract="0.00341469"
                           z3="8.46888"
                           zFract="0.38113771"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08371"
                           xFract="0.24688507"
                           y3="0.0599"
                           yFract="0.00709716"
                           z3="8.53028"
                           zFract="0.38390099"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23158"
                           xFract="0.50137204"
                           y3="2.12307"
                           yFract="0.25154858"
                           z3="4.24752"
                           zFract="0.19115752"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01426"
                           xFract="0.00168957"
                           y3="8.41935"
                           yFract="0.99755332"
                           z3="6.4054"
                           zFract="0.28827183"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33598"
                           xFract="0.75070853"
                           y3="2.11265"
                           yFract="0.25031398"
                           z3="6.37287"
                           zFract="0.28680783"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33388"
                           xFract="0.75045972"
                           y3="4.20475"
                           yFract="0.49819313"
                           z3="4.23748"
                           zFract="0.19070567"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19623"
                           xFract="0.49718365"
                           y3="8.42729"
                           yFract="0.99849408"
                           z3="6.3872"
                           zFract="0.28745275"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10779"
                           xFract="0.24973815"
                           y3="4.19773"
                           yFract="0.49736137"
                           z3="4.23444"
                           zFract="0.19056886"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42101"
                           xFract="0.99775"
                           y3="2.09381"
                           yFract="0.24808175"
                           z3="4.18385"
                           zFract="0.18829208"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00235"
                           xFract="0.00027844"
                           y3="4.21525"
                           yFract="0.4994372"
                           z3="6.38384"
                           zFract="0.28730153"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.38229"
                           xFract="0.99316232"
                           y3="6.34833"
                           yFract="0.7521718"
                           z3="8.6863"
                           zFract="0.39092259"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3759"
                           xFract="0.75543839"
                           y3="6.31385"
                           yFract="0.74808649"
                           z3="6.39841"
                           zFract="0.28795725"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41819"
                           xFract="0.99741588"
                           y3="2.10009"
                           yFract="0.24882583"
                           z3="8.64351"
                           zFract="0.38899685"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1191"
                           xFract="0.2510782"
                           y3="0.01987"
                           yFract="0.00235427"
                           z3="4.24177"
                           zFract="0.19089874"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34106"
                           xFract="0.75131043"
                           y3="0.01466"
                           yFract="0.00173697"
                           z3="4.2617"
                           zFract="0.19179568"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08692"
                           xFract="0.2472654"
                           y3="4.15399"
                           yFract="0.49217891"
                           z3="8.52525"
                           zFract="0.38367462"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23642"
                           xFract="0.5019455"
                           y3="2.10663"
                           yFract="0.24960071"
                           z3="8.55935"
                           zFract="0.38520927"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23414"
                           xFract="0.50167536"
                           y3="6.31912"
                           yFract="0.7487109"
                           z3="4.25746"
                           zFract="0.19160486"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09193"
                           xFract="0.247859"
                           y3="6.31123"
                           yFract="0.74777607"
                           z3="6.22326"
                           zFract="0.28007471"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20555"
                           xFract="0.49828791"
                           y3="4.21851"
                           yFract="0.49982346"
                           z3="6.39556"
                           zFract="0.28782898"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06587"
                           xFract="0.24477133"
                           y3="2.11994"
                           yFract="0.25117773"
                           z3="6.39068"
                           zFract="0.28760936"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.30529"
                           xFract="0.51010545"
                           y3="6.33338"
                           yFract="0.75040047"
                           z3="8.4995"
                           zFract="0.38251575"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00208"
                           xFract="0.00024645"
                           y3="6.32129"
                           yFract="0.74896801"
                           z3="4.20466"
                           zFract="0.18922862"/>
                     <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="8.39118"
                           xFract="0.99421564"
                           y3="2.12206"
                           yFract="0.25142891"
                           z3="6.20328"
                           zFract="0.27917552"/>
                     <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="2.09256"
                           xFract="0.24793365"
                           y3="0.02747"
                           yFract="0.00325474"
                           z3="6.46331"
                           zFract="0.29087804"/>
                     <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="8.4313"
                           xFract="0.99896919"
                           y3="0.06147"
                           yFract="0.00728318"
                           z3="4.23911"
                           zFract="0.19077903"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00004"
                           xFract="0.00000474"
                           y3="0.05746"
                           yFract="0.00680806"
                           z3="8.50689"
                           zFract="0.38284833"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27242536"
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                           yFract="0.25018009"
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                           zFract="0.18958551"/>
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                           xFract="0.5000"
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                           yFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="2.07187"
                           xFract="0.24548223"
                           y3="6.37745"
                           yFract="0.75562204"
                           z3="10.09764"
                           zFract="0.45443924"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.37655"
                           xFract="0.7555154"
                           y3="4.20545"
                           yFract="0.49827607"
                           z3="8.43608"
                           zFract="0.37966157"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36619"
                           xFract="0.75428791"
                           y3="0.02924"
                           yFract="0.00346445"
                           z3="8.46811"
                           zFract="0.38110306"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0841"
                           xFract="0.24693128"
                           y3="0.06044"
                           yFract="0.00716114"
                           z3="8.53034"
                           zFract="0.38390369"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23266"
                           xFract="0.5015"
                           y3="2.12328"
                           yFract="0.25157346"
                           z3="4.24774"
                           zFract="0.19116742"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01446"
                           xFract="0.00171327"
                           y3="8.41947"
                           yFract="0.99756754"
                           z3="6.40576"
                           zFract="0.28828803"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33567"
                           xFract="0.7506718"
                           y3="2.11289"
                           yFract="0.25034242"
                           z3="6.37283"
                           zFract="0.28680603"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33388"
                           xFract="0.75045972"
                           y3="4.20471"
                           yFract="0.49818839"
                           z3="4.23764"
                           zFract="0.19071287"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.1960"
                           xFract="0.4971564"
                           y3="8.42701"
                           yFract="0.9984609"
                           z3="6.3876"
                           zFract="0.28747075"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10771"
                           xFract="0.24972867"
                           y3="4.19788"
                           yFract="0.49737915"
                           z3="4.23461"
                           zFract="0.19057651"/>
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                           id="a23"
                           x3="8.42099"
                           xFract="0.99774763"
                           y3="2.09367"
                           yFract="0.24806517"
                           z3="4.18407"
                           zFract="0.18830198"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00251"
                           xFract="0.00029739"
                           y3="4.21503"
                           yFract="0.49941114"
                           z3="6.3840"
                           zFract="0.28730873"/>
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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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                           id="a26"
                           x3="8.38231"
                           xFract="0.99316469"
                           y3="6.34802"
                           yFract="0.75213507"
                           z3="8.68741"
                           zFract="0.39097255"/>
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                           id="a27"
                           x3="6.37592"
                           xFract="0.75544076"
                           y3="6.31369"
                           yFract="0.74806754"
                           z3="6.39867"
                           zFract="0.28796895"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41825"
                           xFract="0.99742299"
                           y3="2.10028"
                           yFract="0.24884834"
                           z3="8.64425"
                           zFract="0.38903015"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11892"
                           xFract="0.25105687"
                           y3="0.01977"
                           yFract="0.00234242"
                           z3="4.24201"
                           zFract="0.19090954"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34115"
                           xFract="0.75132109"
                           y3="0.01468"
                           yFract="0.00173934"
                           z3="4.26202"
                           zFract="0.19181008"/>
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                           id="a32"
                           x3="2.08706"
                           xFract="0.24728199"
                           y3="4.1544"
                           yFract="0.49222749"
                           z3="8.52604"
                           zFract="0.38371017"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50191825"
                           y3="2.10717"
                           yFract="0.24966469"
                           z3="8.55978"
                           zFract="0.38522862"/>
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                           xFract="0.50166351"
                           y3="6.31913"
                           yFract="0.74871209"
                           z3="4.2579"
                           zFract="0.19162466"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0934"
                           xFract="0.24803318"
                           y3="6.31074"
                           yFract="0.74771801"
                           z3="6.2232"
                           zFract="0.28007201"/>
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                           x3="4.2055"
                           xFract="0.49828199"
                           y3="4.21854"
                           yFract="0.49982701"
                           z3="6.39607"
                           zFract="0.28785194"/>
                     <atom elementType="Zn"
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                           x3="2.06599"
                           xFract="0.24478555"
                           y3="2.12027"
                           yFract="0.25121682"
                           z3="6.39066"
                           zFract="0.28760846"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.3049"
                           xFract="0.51005924"
                           y3="6.33303"
                           yFract="0.750359"
                           z3="8.49966"
                           zFract="0.38252295"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0022"
                           xFract="0.00026066"
                           y3="6.32107"
                           yFract="0.74894194"
                           z3="4.20449"
                           zFract="0.18922097"/>
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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="8.39149"
                           xFract="0.99425237"
                           y3="2.12218"
                           yFract="0.25144313"
                           z3="6.20367"
                           zFract="0.27919307"/>
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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="2.09261"
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                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a47" order="S"/>
                     <bond atomRefs2="a23 a67" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a29 a61" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a47" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a53" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.07126"
                           xFract="0.24540995"
                           y3="6.37723"
                           yFract="0.75559597"
                           z3="10.09659"
                           zFract="0.45439199"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.37649"
                           xFract="0.75550829"
                           y3="4.20577"
                           yFract="0.49831398"
                           z3="8.43697"
                           zFract="0.37970162"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36579"
                           xFract="0.75424052"
                           y3="0.02954"
                           yFract="0.0035"
                           z3="8.46741"
                           zFract="0.38107156"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08496"
                           xFract="0.24703318"
                           y3="0.06095"
                           yFract="0.00722156"
                           z3="8.53076"
                           zFract="0.38392259"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23252"
                           xFract="0.50148341"
                           y3="2.1232"
                           yFract="0.25156398"
                           z3="4.24874"
                           zFract="0.19121242"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01417"
                           xFract="0.00167891"
                           y3="8.4196"
                           yFract="0.99758294"
                           z3="6.40605"
                           zFract="0.28830108"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3355"
                           xFract="0.75065166"
                           y3="2.11278"
                           yFract="0.25032938"
                           z3="6.37367"
                           zFract="0.28684383"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33415"
                           xFract="0.75049171"
                           y3="4.20552"
                           yFract="0.49828436"
                           z3="4.23765"
                           zFract="0.19071332"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19661"
                           xFract="0.49722867"
                           y3="8.42737"
                           yFract="0.99850355"
                           z3="6.38806"
                           zFract="0.28749145"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10784"
                           xFract="0.24974408"
                           y3="4.19807"
                           yFract="0.49740166"
                           z3="4.2347"
                           zFract="0.19058056"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42106"
                           xFract="0.99775592"
                           y3="2.09325"
                           yFract="0.2480154"
                           z3="4.18473"
                           zFract="0.18833168"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00293"
                           xFract="0.00034716"
                           y3="4.21493"
                           yFract="0.49939929"
                           z3="6.38437"
                           zFract="0.28732538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.38124"
                           xFract="0.99303791"
                           y3="6.34785"
                           yFract="0.75211493"
                           z3="8.68866"
                           zFract="0.3910288"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.37645"
                           xFract="0.75550355"
                           y3="6.31392"
                           yFract="0.74809479"
                           z3="6.39966"
                           zFract="0.2880135"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41821"
                           xFract="0.99741825"
                           y3="2.10024"
                           yFract="0.2488436"
                           z3="8.64514"
                           zFract="0.38907021"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11911"
                           xFract="0.25107938"
                           y3="0.02001"
                           yFract="0.00237085"
                           z3="4.24193"
                           zFract="0.19090594"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34122"
                           xFract="0.75132938"
                           y3="0.01463"
                           yFract="0.00173341"
                           z3="4.26184"
                           zFract="0.19180198"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08717"
                           xFract="0.24729502"
                           y3="4.15476"
                           yFract="0.49227014"
                           z3="8.5281"
                           zFract="0.38380288"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23656"
                           xFract="0.50196209"
                           y3="2.10739"
                           yFract="0.24969076"
                           z3="8.56063"
                           zFract="0.38526688"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23522"
                           xFract="0.50180332"
                           y3="6.31958"
                           yFract="0.7487654"
                           z3="4.25761"
                           zFract="0.19161161"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09414"
                           xFract="0.24812085"
                           y3="6.31024"
                           yFract="0.74765877"
                           z3="6.22336"
                           zFract="0.28007921"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20601"
                           xFract="0.49834242"
                           y3="4.2184"
                           yFract="0.49981043"
                           z3="6.39692"
                           zFract="0.28789019"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06614"
                           xFract="0.24480332"
                           y3="2.12064"
                           yFract="0.25126066"
                           z3="6.39076"
                           zFract="0.28761296"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.30587"
                           xFract="0.51017417"
                           y3="6.3331"
                           yFract="0.7503673"
                           z3="8.50029"
                           zFract="0.38255131"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00155"
                           xFract="0.00018365"
                           y3="6.32129"
                           yFract="0.74896801"
                           z3="4.2045"
                           zFract="0.18922142"/>
                     <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="8.3921"
                           xFract="0.99432464"
                           y3="2.12267"
                           yFract="0.25150118"
                           z3="6.20389"
                           zFract="0.27920297"/>
                     <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="2.0922"
                           xFract="0.247891"
                           y3="0.02766"
                           yFract="0.00327725"
                           z3="6.46441"
                           zFract="0.29092754"/>
                     <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="8.43418"
                           xFract="0.99931043"
                           y3="0.06153"
                           yFract="0.00729028"
                           z3="4.23956"
                           zFract="0.19079928"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00026"
                           xFract="0.00003081"
                           y3="0.05882"
                           yFract="0.00696919"
                           z3="8.50818"
                           zFract="0.38290639"/>
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                           id="a49"
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.2723282"
                           y3="2.11253"
                           yFract="0.25029976"
                           z3="4.21319"
                           zFract="0.18961251"/>
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                           xFract="0.26000118"
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                           yFract="0.24650474"
                           z3="8.59981"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           zFract="0.09495005"/>
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                           y3="2.05305"
                           yFract="0.24325237"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75140166"
                           y3="8.43336"
                           yFract="0.99921327"
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                           zFract="0.28860666"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           xFract="0.72849408"
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                           yFract="0.25679147"
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                           xFract="0.74246445"
                           y3="2.12561"
                           yFract="0.25184953"
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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="0.01622749"
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                           yFract="0.74705569"
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                           zFract="0.28215887"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.18992"
                           xFract="0.25946919"
                           y3="4.20081"
                           yFract="0.4977263"
                           z3="6.4879"
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                           xFract="0.0000"
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                           yFract="0.5000"
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                           xFract="0.99974408"
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                           xFract="0.2500"
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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.11">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.24515995"
                           y3="6.37637"
                           yFract="0.75549408"
                           z3="10.09552"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.3773"
                           xFract="0.75560427"
                           y3="4.20693"
                           yFract="0.49845142"
                           z3="8.43967"
                           zFract="0.37982313"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.75417417"
                           y3="0.03093"
                           yFract="0.00366469"
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                           zFract="0.38093474"/>
                     <atom elementType="Ni"
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                           x3="2.08803"
                           xFract="0.24739692"
                           y3="0.06313"
                           yFract="0.00747986"
                           z3="8.53211"
                           zFract="0.38398335"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23342"
                           xFract="0.50159005"
                           y3="2.12324"
                           yFract="0.25156872"
                           z3="4.25201"
                           zFract="0.19135959"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01354"
                           xFract="0.00160427"
                           y3="8.42012"
                           yFract="0.99764455"
                           z3="6.40737"
                           zFract="0.28836049"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.33462"
                           xFract="0.75054739"
                           y3="2.11274"
                           yFract="0.25032464"
                           z3="6.37614"
                           zFract="0.286955"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.33496"
                           xFract="0.75058768"
                           y3="4.2079"
                           yFract="0.49856635"
                           z3="4.23788"
                           zFract="0.19072367"/>
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                           x3="4.19817"
                           xFract="0.49741351"
                           y3="8.42809"
                           yFract="0.99858886"
                           z3="6.38993"
                           zFract="0.28757561"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                           x3="2.10814"
                           xFract="0.24977962"
                           y3="4.19883"
                           yFract="0.49749171"
                           z3="4.23518"
                           zFract="0.19060216"/>
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                           xFract="0.99778081"
                           y3="2.09182"
                           yFract="0.24784597"
                           z3="4.18698"
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                           xFract="0.00052014"
                           y3="4.21438"
                           yFract="0.49933412"
                           z3="6.38568"
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.34695"
                           yFract="0.75200829"
                           z3="8.69376"
                           zFract="0.39125833"/>
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                           xFract="0.7556955"
                           y3="6.31444"
                           yFract="0.7481564"
                           z3="6.40294"
                           zFract="0.28816112"/>
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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="8.41816"
                           xFract="0.99741232"
                           y3="2.10036"
                           yFract="0.24885782"
                           z3="8.64872"
                           zFract="0.38923132"/>
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                           xFract="0.25112204"
                           y3="0.02061"
                           yFract="0.00244194"
                           z3="4.24199"
                           zFract="0.19090864"/>
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                           x3="6.34151"
                           xFract="0.75136374"
                           y3="0.01449"
                           yFract="0.00171682"
                           z3="4.26168"
                           zFract="0.19179478"/>
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                           x3="2.08768"
                           xFract="0.24735545"
                           y3="4.15632"
                           yFract="0.49245498"
                           z3="8.53525"
                           zFract="0.38412466"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50206043"
                           y3="2.1087"
                           yFract="0.24984597"
                           z3="8.56369"
                           zFract="0.38540459"/>
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                           xFract="0.50220853"
                           y3="6.32096"
                           yFract="0.74892891"
                           z3="4.25726"
                           zFract="0.19159586"/>
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                           xFract="0.24859597"
                           y3="6.30816"
                           yFract="0.74741232"
                           z3="6.22377"
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                           xFract="0.49851777"
                           y3="4.21801"
                           yFract="0.49976422"
                           z3="6.40008"
                           zFract="0.2880324"/>
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                     <bond atomRefs2="a31 a54" order="S"/>
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                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
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                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
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                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
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                     <bond atomRefs2="a41 a63" order="S"/>
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                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" 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>
                     <atom elementType="H"
                           id="a1"
                           x3="2.06743"
                           xFract="0.24495616"
                           y3="6.37567"
                           yFract="0.75541114"
                           z3="10.09464"
                           zFract="0.45430423"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.37796"
                           xFract="0.75568246"
                           y3="4.20788"
                           yFract="0.49856398"
                           z3="8.44188"
                           zFract="0.37992259"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36478"
                           xFract="0.75412085"
                           y3="0.03207"
                           yFract="0.00379976"
                           z3="8.46187"
                           zFract="0.38082223"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09055"
                           xFract="0.2476955"
                           y3="0.06492"
                           yFract="0.00769194"
                           z3="8.53321"
                           zFract="0.38403285"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23416"
                           xFract="0.50167773"
                           y3="2.12326"
                           yFract="0.25157109"
                           z3="4.2547"
                           zFract="0.19148065"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01302"
                           xFract="0.00154265"
                           y3="8.42054"
                           yFract="0.99769431"
                           z3="6.40846"
                           zFract="0.28840954"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33389"
                           xFract="0.7504609"
                           y3="2.11271"
                           yFract="0.25032109"
                           z3="6.37817"
                           zFract="0.28704635"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33563"
                           xFract="0.75066706"
                           y3="4.20986"
                           yFract="0.49879858"
                           z3="4.23807"
                           zFract="0.19073222"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.19946"
                           xFract="0.49756635"
                           y3="8.42868"
                           yFract="0.99865877"
                           z3="6.39147"
                           zFract="0.28764491"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10839"
                           xFract="0.24980924"
                           y3="4.19945"
                           yFract="0.49756517"
                           z3="4.23557"
                           zFract="0.19061971"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42144"
                           xFract="0.99780095"
                           y3="2.09065"
                           yFract="0.24770735"
                           z3="4.18883"
                           zFract="0.1885162"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00559"
                           xFract="0.00066232"
                           y3="4.21392"
                           yFract="0.49927962"
                           z3="6.38675"
                           zFract="0.28743249"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.37543"
                           xFract="0.99234953"
                           y3="6.34622"
                           yFract="0.7519218"
                           z3="8.69794"
                           zFract="0.39144644"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.3794"
                           xFract="0.75585308"
                           y3="6.31486"
                           yFract="0.74820616"
                           z3="6.40564"
                           zFract="0.28828263"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41812"
                           xFract="0.99740758"
                           y3="2.10046"
                           yFract="0.24886967"
                           z3="8.65166"
                           zFract="0.38936364"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11977"
                           xFract="0.25115758"
                           y3="0.02111"
                           yFract="0.00250118"
                           z3="4.24204"
                           zFract="0.19091089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34176"
                           xFract="0.75139336"
                           y3="0.01439"
                           yFract="0.00170498"
                           z3="4.26154"
                           zFract="0.19178848"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0881"
                           xFract="0.24740521"
                           y3="4.15761"
                           yFract="0.49260782"
                           z3="8.54112"
                           zFract="0.38438884"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23807"
                           xFract="0.502141"
                           y3="2.10978"
                           yFract="0.24997393"
                           z3="8.56621"
                           zFract="0.385518"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24145"
                           xFract="0.50254147"
                           y3="6.32208"
                           yFract="0.74906161"
                           z3="4.25697"
                           zFract="0.19158281"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10144"
                           xFract="0.24898578"
                           y3="6.30645"
                           yFract="0.74720972"
                           z3="6.2241"
                           zFract="0.28011251"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2087"
                           xFract="0.49866114"
                           y3="4.2177"
                           yFract="0.49972749"
                           z3="6.40268"
                           zFract="0.28814941"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06722"
                           xFract="0.24493128"
                           y3="2.12336"
                           yFract="0.25158294"
                           z3="6.39128"
                           zFract="0.28763636"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.31029"
                           xFract="0.51069787"
                           y3="6.33269"
                           yFract="0.75031872"
                           z3="8.50407"
                           zFract="0.38272142"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00174"
                           xFract="-0.00020616"
                           y3="6.32198"
                           yFract="0.74904976"
                           z3="4.20418"
                           zFract="0.18920702"/>
                     <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="8.39609"
                           xFract="0.99479739"
                           y3="2.12563"
                           yFract="0.2518519"
                           z3="6.20593"
                           zFract="0.27929478"/>
                     <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="2.09003"
                           xFract="0.24763389"
                           y3="0.02891"
                           yFract="0.00342536"
                           z3="6.46862"
                           zFract="0.29111701"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.00444"
                           xFract="0.00052607"
                           y3="0.06196"
                           yFract="0.00734123"
                           z3="4.24163"
                           zFract="0.19089244"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00026"
                           xFract="0.00003081"
                           y3="0.06475"
                           yFract="0.0076718"
                           z3="8.51266"
                           zFract="0.38310801"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27203555"
                           y3="2.1155"
                           yFract="0.25065166"
                           z3="4.21579"
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                           xFract="0.26058294"
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                           yFract="0.24646209"
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                           zFract="0.38725833"/>
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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="0.50380213"
                           y3="2.05307"
                           yFract="0.24325474"
                           z3="6.31802"
                           zFract="0.28433933"/>
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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="0.75171682"
                           y3="8.43307"
                           yFract="0.99917891"
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                           zFract="0.28841134"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
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                           xFract="0.50157583"
                           y3="0.02502"
                           yFract="0.00296445"
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                           xFract="0.4993436"
                           y3="8.3579"
                           yFract="0.99027251"
                           z3="8.5439"
                           zFract="0.38451395"/>
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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="6.14502"
                           xFract="0.72808294"
                           y3="2.16746"
                           yFract="0.25680806"
                           z3="4.24545"
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                     <atom elementType="O"
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                           x3="6.25867"
                           xFract="0.74154858"
                           y3="2.12279"
                           yFract="0.2515154"
                           z3="8.50143"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.14">
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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="0.99868483"
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                           yFract="0.24885545"
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                     <bond atomRefs2="a40 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.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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                           id="a1"
                           x3="2.06293"
                           xFract="0.24442299"
                           y3="6.37455"
                           yFract="0.75527844"
                           z3="10.10193"
                           zFract="0.45463231"/>
                     <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"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.37881"
                           xFract="0.75578318"
                           y3="4.20894"
                           yFract="0.49868957"
                           z3="8.44625"
                           zFract="0.38011926"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36321"
                           xFract="0.75393483"
                           y3="0.03472"
                           yFract="0.00411374"
                           z3="8.45909"
                           zFract="0.38069712"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09487"
                           xFract="0.24820735"
                           y3="0.06773"
                           yFract="0.00802488"
                           z3="8.53568"
                           zFract="0.38414401"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22808"
                           xFract="0.50095735"
                           y3="2.12377"
                           yFract="0.25163152"
                           z3="4.25846"
                           zFract="0.19164986"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01336"
                           xFract="0.00158294"
                           y3="8.42064"
                           yFract="0.99770616"
                           z3="6.41183"
                           zFract="0.28856121"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33318"
                           xFract="0.75037678"
                           y3="2.11295"
                           yFract="0.25034953"
                           z3="6.38296"
                           zFract="0.28726193"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33741"
                           xFract="0.75087796"
                           y3="4.21098"
                           yFract="0.49893128"
                           z3="4.23881"
                           zFract="0.19076553"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20156"
                           xFract="0.49781517"
                           y3="8.42959"
                           yFract="0.99876659"
                           z3="6.39422"
                           zFract="0.28776868"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1093"
                           xFract="0.24991706"
                           y3="4.20034"
                           yFract="0.49767062"
                           z3="4.23642"
                           zFract="0.19065797"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42203"
                           xFract="0.99787085"
                           y3="2.0886"
                           yFract="0.24746445"
                           z3="4.19237"
                           zFract="0.18867552"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00822"
                           xFract="0.00097393"
                           y3="4.21408"
                           yFract="0.49929858"
                           z3="6.39023"
                           zFract="0.28758911"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.37116"
                           xFract="0.9918436"
                           y3="6.34581"
                           yFract="0.75187322"
                           z3="8.70874"
                           zFract="0.39193249"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.38376"
                           xFract="0.75636967"
                           y3="6.31488"
                           yFract="0.74820853"
                           z3="6.40961"
                           zFract="0.2884613"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41828"
                           xFract="0.99742654"
                           y3="2.09984"
                           yFract="0.24879621"
                           z3="8.6590"
                           zFract="0.38969397"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12093"
                           xFract="0.25129502"
                           y3="0.02136"
                           yFract="0.00253081"
                           z3="4.24303"
                           zFract="0.19095545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34328"
                           xFract="0.75157346"
                           y3="0.01435"
                           yFract="0.00170024"
                           z3="4.25976"
                           zFract="0.19170837"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08824"
                           xFract="0.2474218"
                           y3="4.15964"
                           yFract="0.49284834"
                           z3="8.55567"
                           zFract="0.38504365"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2387"
                           xFract="0.50221564"
                           y3="2.11159"
                           yFract="0.25018839"
                           z3="8.57391"
                           zFract="0.38586454"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24716"
                           xFract="0.50321801"
                           y3="6.32538"
                           yFract="0.74945261"
                           z3="4.25537"
                           zFract="0.1915108"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09589"
                           xFract="0.2483282"
                           y3="6.3039"
                           yFract="0.74690758"
                           z3="6.22476"
                           zFract="0.28014221"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2095"
                           xFract="0.49875592"
                           y3="4.21723"
                           yFract="0.4996718"
                           z3="6.40891"
                           zFract="0.28842979"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0683"
                           xFract="0.24505924"
                           y3="2.12593"
                           yFract="0.25188744"
                           z3="6.39328"
                           zFract="0.28772637"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.31798"
                           xFract="0.511609"
                           y3="6.33348"
                           yFract="0.75041232"
                           z3="8.50776"
                           zFract="0.38288749"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00493"
                           xFract="-0.00058412"
                           y3="6.32355"
                           yFract="0.74923578"
                           z3="4.2059"
                           zFract="0.18928443"/>
                     <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="8.39774"
                           xFract="0.99499289"
                           y3="2.12923"
                           yFract="0.25227844"
                           z3="6.20913"
                           zFract="0.27943879"/>
                     <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="2.08833"
                           xFract="0.24743246"
                           y3="0.02883"
                           yFract="0.00341588"
                           z3="6.47347"
                           zFract="0.29133528"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.01379"
                           xFract="0.00163389"
                           y3="0.06252"
                           yFract="0.00740758"
                           z3="4.24426"
                           zFract="0.1910108"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00084"
                           xFract="-0.00009953"
                           y3="0.07346"
                           yFract="0.00870379"
                           z3="8.51667"
                           zFract="0.38328848"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27208649"
                           y3="2.11868"
                           yFract="0.25102844"
                           z3="4.21831"
                           zFract="0.18984293"/>
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                           xFract="0.26164573"
                           y3="2.08132"
                           yFract="0.2466019"
                           z3="8.61143"
                           zFract="0.38755311"/>
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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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                           xFract="0.50317773"
                           y3="2.05349"
                           yFract="0.2433045"
                           z3="6.31773"
                           zFract="0.28432628"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" 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="2.05353"
                           xFract="0.24330924"
                           y3="6.37251"
                           yFract="0.75503673"
                           z3="10.09929"
                           zFract="0.4545135"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.38024"
                           xFract="0.75595261"
                           y3="4.2093"
                           yFract="0.49873223"
                           z3="8.45176"
                           zFract="0.38036724"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36102"
                           xFract="0.75367536"
                           y3="0.03876"
                           yFract="0.00459242"
                           z3="8.45714"
                           zFract="0.38060936"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09986"
                           xFract="0.24879858"
                           y3="0.07111"
                           yFract="0.00842536"
                           z3="8.53891"
                           zFract="0.38428938"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.21751"
                           xFract="0.49970498"
                           y3="2.12493"
                           yFract="0.25176896"
                           z3="4.26208"
                           zFract="0.19181278"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01503"
                           xFract="0.00178081"
                           y3="8.42053"
                           yFract="0.99769313"
                           z3="6.41778"
                           zFract="0.28882898"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3325"
                           xFract="0.75029621"
                           y3="2.11367"
                           yFract="0.25043483"
                           z3="6.38928"
                           zFract="0.28754635"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33983"
                           xFract="0.75116469"
                           y3="4.20909"
                           yFract="0.49870735"
                           z3="4.24039"
                           zFract="0.19083663"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20349"
                           xFract="0.49804384"
                           y3="8.42995"
                           yFract="0.99880924"
                           z3="6.39762"
                           zFract="0.28792169"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11074"
                           xFract="0.25008768"
                           y3="4.2013"
                           yFract="0.49778436"
                           z3="4.23783"
                           zFract="0.19072142"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42289"
                           xFract="0.99797275"
                           y3="2.08632"
                           yFract="0.24719431"
                           z3="4.19691"
                           zFract="0.18887984"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01176"
                           xFract="0.00139336"
                           y3="4.21465"
                           yFract="0.49936611"
                           z3="6.39643"
                           zFract="0.28786814"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.36602"
                           xFract="0.9912346"
                           y3="6.3461"
                           yFract="0.75190758"
                           z3="8.72631"
                           zFract="0.39272322"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39077"
                           xFract="0.75720024"
                           y3="6.31391"
                           yFract="0.7480936"
                           z3="6.41298"
                           zFract="0.28861296"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41869"
                           xFract="0.99747512"
                           y3="2.09855"
                           yFract="0.24864336"
                           z3="8.67061"
                           zFract="0.39021647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1228"
                           xFract="0.25151659"
                           y3="0.02064"
                           yFract="0.0024455"
                           z3="4.24557"
                           zFract="0.19106976"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34616"
                           xFract="0.75191469"
                           y3="0.01498"
                           yFract="0.00177488"
                           z3="4.25646"
                           zFract="0.19155986"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08788"
                           xFract="0.24737915"
                           y3="4.16199"
                           yFract="0.49312678"
                           z3="8.57776"
                           zFract="0.3860378"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23868"
                           xFract="0.50221327"
                           y3="2.11403"
                           yFract="0.25047749"
                           z3="8.58684"
                           zFract="0.38644644"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25389"
                           xFract="0.5040154"
                           y3="6.33042"
                           yFract="0.75004976"
                           z3="4.25349"
                           zFract="0.19142619"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08353"
                           xFract="0.24686374"
                           y3="6.3011"
                           yFract="0.74657583"
                           z3="6.22599"
                           zFract="0.28019757"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2088"
                           xFract="0.49867299"
                           y3="4.21739"
                           yFract="0.49969076"
                           z3="6.41838"
                           zFract="0.28885599"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06978"
                           xFract="0.2452346"
                           y3="2.12963"
                           yFract="0.25232583"
                           z3="6.39778"
                           zFract="0.28792889"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.33129"
                           xFract="0.51318602"
                           y3="6.33518"
                           yFract="0.75061374"
                           z3="8.51238"
                           zFract="0.38309541"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00905"
                           xFract="-0.00107227"
                           y3="6.32615"
                           yFract="0.74954384"
                           z3="4.20941"
                           zFract="0.18944239"/>
                     <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="8.39863"
                           xFract="0.99509834"
                           y3="2.13494"
                           yFract="0.25295498"
                           z3="6.21514"
                           zFract="0.27970927"/>
                     <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="2.08649"
                           xFract="0.24721445"
                           y3="0.0274"
                           yFract="0.00324645"
                           z3="6.48133"
                           zFract="0.29168902"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02766"
                           xFract="0.00327725"
                           y3="0.0633"
                           yFract="0.0075"
                           z3="4.2486"
                           zFract="0.19120612"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00289"
                           xFract="-0.00034242"
                           y3="0.08879"
                           yFract="0.01052014"
                           z3="8.52261"
                           zFract="0.38355581"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27223934"
                           y3="2.1243"
                           yFract="0.25169431"
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                           zFract="0.19001035"/>
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                           xFract="0.26366232"
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                           yFract="0.24697512"
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                           zFract="0.38806931"/>
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
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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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                           x3="2.05639"
                           xFract="0.2436481"
                           y3="6.37313"
                           yFract="0.75511019"
                           z3="10.1001"
                           zFract="0.45454995"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.37981"
                           xFract="0.75590166"
                           y3="4.20919"
                           yFract="0.49871919"
                           z3="8.45008"
                           zFract="0.38029163"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36169"
                           xFract="0.75375474"
                           y3="0.03753"
                           yFract="0.00444668"
                           z3="8.45773"
                           zFract="0.38063591"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09834"
                           xFract="0.24861848"
                           y3="0.07008"
                           yFract="0.00830332"
                           z3="8.53793"
                           zFract="0.38424527"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22072"
                           xFract="0.50008531"
                           y3="2.12457"
                           yFract="0.2517263"
                           z3="4.26098"
                           zFract="0.19176328"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01453"
                           xFract="0.00172156"
                           y3="8.42056"
                           yFract="0.99769668"
                           z3="6.41597"
                           zFract="0.28874752"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3327"
                           xFract="0.75031991"
                           y3="2.11345"
                           yFract="0.25040877"
                           z3="6.38736"
                           zFract="0.28745995"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33909"
                           xFract="0.75107701"
                           y3="4.20967"
                           yFract="0.49877607"
                           z3="4.23991"
                           zFract="0.19081503"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2029"
                           xFract="0.49797393"
                           y3="8.42984"
                           yFract="0.99879621"
                           z3="6.39659"
                           zFract="0.28787534"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11031"
                           xFract="0.25003673"
                           y3="4.20101"
                           yFract="0.49775"
                           z3="4.2374"
                           zFract="0.19070207"/>
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                           id="a23"
                           x3="8.42263"
                           xFract="0.99794194"
                           y3="2.08701"
                           yFract="0.24727607"
                           z3="4.19553"
                           zFract="0.18881773"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01069"
                           xFract="0.00126659"
                           y3="4.21448"
                           yFract="0.49934597"
                           z3="6.39455"
                           zFract="0.28778353"/>
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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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                           id="a26"
                           x3="8.36758"
                           xFract="0.99141943"
                           y3="6.34601"
                           yFract="0.75189692"
                           z3="8.72097"
                           zFract="0.3924829"/>
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                           id="a27"
                           x3="6.38864"
                           xFract="0.75694787"
                           y3="6.3142"
                           yFract="0.74812796"
                           z3="6.41196"
                           zFract="0.28856706"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41856"
                           xFract="0.99745972"
                           y3="2.09894"
                           yFract="0.24868957"
                           z3="8.66708"
                           zFract="0.39005761"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12223"
                           xFract="0.25144905"
                           y3="0.02086"
                           yFract="0.00247156"
                           z3="4.2448"
                           zFract="0.1910351"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34528"
                           xFract="0.75181043"
                           y3="0.01479"
                           yFract="0.00175237"
                           z3="4.25747"
                           zFract="0.19160531"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08799"
                           xFract="0.24739218"
                           y3="4.16128"
                           yFract="0.49304265"
                           z3="8.57105"
                           zFract="0.38573582"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="4.23869"
                           xFract="0.50221445"
                           y3="2.11328"
                           yFract="0.25038863"
                           z3="8.58291"
                           zFract="0.38626958"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25185"
                           xFract="0.5037737"
                           y3="6.32889"
                           yFract="0.74986848"
                           z3="4.25406"
                           zFract="0.19145185"/>
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                           id="a36"
                           x3="2.08729"
                           xFract="0.24730924"
                           y3="6.30195"
                           yFract="0.74667654"
                           z3="6.22562"
                           zFract="0.28018092"/>
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                           x3="4.20901"
                           xFract="0.49869787"
                           y3="4.21734"
                           yFract="0.49968483"
                           z3="6.4155"
                           zFract="0.28872637"/>
                     <atom elementType="Zn"
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                           x3="2.06933"
                           xFract="0.24518128"
                           y3="2.12851"
                           yFract="0.25219313"
                           z3="6.39641"
                           zFract="0.28786724"/>
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                           id="a39"
                           x3="4.32724"
                           xFract="0.51270616"
                           y3="6.33466"
                           yFract="0.75055213"
                           z3="8.51098"
                           zFract="0.3830324"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a41"
                           x3="-0.0078"
                           xFract="-0.00092417"
                           y3="6.32536"
                           yFract="0.74945024"
                           z3="4.20834"
                           zFract="0.18939424"/>
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                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="8.39836"
                           xFract="0.99506635"
                           y3="2.13321"
                           yFract="0.25275"
                           z3="6.21331"
                           zFract="0.27962691"/>
                     <atom elementType="O"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.08705"
                           xFract="0.24728081"
                           y3="0.02784"
                           yFract="0.00329858"
                           z3="6.47894"
                           zFract="0.29158146"/>
                     <atom elementType="O"
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                           x3="0.0000"
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                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a55" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.05069"
                           xFract="0.24297275"
                           y3="6.37273"
                           yFract="0.7550628"
                           z3="10.10397"
                           zFract="0.45472412"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.38139"
                           xFract="0.75608886"
                           y3="4.20738"
                           yFract="0.49850474"
                           z3="8.45071"
                           zFract="0.38031998"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36147"
                           xFract="0.75372867"
                           y3="0.03913"
                           yFract="0.00463626"
                           z3="8.45986"
                           zFract="0.38073177"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09798"
                           xFract="0.24857583"
                           y3="0.0703"
                           yFract="0.00832938"
                           z3="8.53911"
                           zFract="0.38429838"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22251"
                           xFract="0.50029739"
                           y3="2.12518"
                           yFract="0.25179858"
                           z3="4.26046"
                           zFract="0.19173987"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01589"
                           xFract="0.0018827"
                           y3="8.42115"
                           yFract="0.99776659"
                           z3="6.41998"
                           zFract="0.28892799"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33222"
                           xFract="0.75026303"
                           y3="2.11387"
                           yFract="0.25045853"
                           z3="6.38799"
                           zFract="0.2874883"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3389"
                           xFract="0.7510545"
                           y3="4.20351"
                           yFract="0.49804621"
                           z3="4.24181"
                           zFract="0.19090054"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20187"
                           xFract="0.4978519"
                           y3="8.42794"
                           yFract="0.99857109"
                           z3="6.39702"
                           zFract="0.28789469"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11058"
                           xFract="0.25006872"
                           y3="4.20075"
                           yFract="0.49771919"
                           z3="4.2385"
                           zFract="0.19075158"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.4227"
                           xFract="0.99795024"
                           y3="2.08725"
                           yFract="0.2473045"
                           z3="4.19663"
                           zFract="0.18886724"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0109"
                           xFract="0.00129147"
                           y3="4.21403"
                           yFract="0.49929265"
                           z3="6.39894"
                           zFract="0.2879811"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.36664"
                           xFract="0.99130806"
                           y3="6.34723"
                           yFract="0.75204147"
                           z3="8.73103"
                           zFract="0.39293564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39125"
                           xFract="0.75725711"
                           y3="6.31239"
                           yFract="0.74791351"
                           z3="6.4088"
                           zFract="0.28842484"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41864"
                           xFract="0.99746919"
                           y3="2.09851"
                           yFract="0.24863863"
                           z3="8.6727"
                           zFract="0.39031053"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12279"
                           xFract="0.2515154"
                           y3="0.01864"
                           yFract="0.00220853"
                           z3="4.24762"
                           zFract="0.19116202"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34704"
                           xFract="0.75201896"
                           y3="0.01674"
                           yFract="0.00198341"
                           z3="4.25627"
                           zFract="0.19155131"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08712"
                           xFract="0.2472891"
                           y3="4.16155"
                           yFract="0.49307464"
                           z3="8.58019"
                           zFract="0.38614716"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23785"
                           xFract="0.50211493"
                           y3="2.1141"
                           yFract="0.25048578"
                           z3="8.59025"
                           zFract="0.38659991"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25005"
                           xFract="0.50356043"
                           y3="6.33031"
                           yFract="0.75003673"
                           z3="4.25594"
                           zFract="0.19153645"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.08887"
                           xFract="0.24749645"
                           y3="6.30216"
                           yFract="0.74670142"
                           z3="6.22739"
                           zFract="0.28026058"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20654"
                           xFract="0.49840521"
                           y3="4.21962"
                           yFract="0.49995498"
                           z3="6.41951"
                           zFract="0.28890684"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.06967"
                           xFract="0.24522156"
                           y3="2.12971"
                           yFract="0.25233531"
                           z3="6.40104"
                           zFract="0.28807561"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.33396"
                           xFract="0.51350237"
                           y3="6.33545"
                           yFract="0.75064573"
                           z3="8.51099"
                           zFract="0.38303285"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.0080"
                           xFract="-0.00094787"
                           y3="6.32602"
                           yFract="0.74952844"
                           z3="4.20939"
                           zFract="0.18944149"/>
                     <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="8.39785"
                           xFract="0.99500592"
                           y3="2.13583"
                           yFract="0.25306043"
                           z3="6.21756"
                           zFract="0.27981818"/>
                     <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="2.0879"
                           xFract="0.24738152"
                           y3="0.02533"
                           yFract="0.00300118"
                           z3="6.48309"
                           zFract="0.29176823"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02936"
                           xFract="0.00347867"
                           y3="0.06328"
                           yFract="0.00749763"
                           z3="4.24955"
                           zFract="0.19124887"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00243"
                           xFract="-0.00028791"
                           y3="0.09312"
                           yFract="0.01103318"
                           z3="8.52305"
                           zFract="0.38357561"/>
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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="0.27199645"
                           y3="2.12697"
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                           z3="4.22227"
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                           xFract="0.26437678"
                           y3="2.08612"
                           yFract="0.24717062"
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                           zFract="0.38825473"/>
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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="0.50256043"
                           y3="2.05477"
                           yFract="0.24345616"
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                           zFract="0.28449235"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.4996173"
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                           xFract="0.7500"
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                           yFract="0.2500"
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                           yFract="0.25545972"
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                           xFract="0.73850355"
                           y3="2.11347"
                           yFract="0.25041114"
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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="0.01518246"
                           y3="6.29587"
                           yFract="0.74595616"
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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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                           x3="2.18397"
                           xFract="0.25876422"
                           y3="4.20834"
                           yFract="0.49861848"
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                           zFract="0.29401665"/>
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99805332"
                           y3="4.1207"
                           yFract="0.4882346"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.22">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.24195853"
                           y3="6.37212"
                           yFract="0.75499052"
                           z3="10.10979"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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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="6.38376"
                           xFract="0.75636967"
                           y3="4.20465"
                           yFract="0.49818128"
                           z3="8.45166"
                           zFract="0.38036274"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.36115"
                           xFract="0.75369076"
                           y3="0.04154"
                           yFract="0.0049218"
                           z3="8.46305"
                           zFract="0.38087534"/>
                     <atom elementType="Ni"
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                           x3="2.09742"
                           xFract="0.24850948"
                           y3="0.07063"
                           yFract="0.00836848"
                           z3="8.54088"
                           zFract="0.38437804"/>
                     <atom elementType="Ni"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22518"
                           xFract="0.50061374"
                           y3="2.12609"
                           yFract="0.2519064"
                           z3="4.25969"
                           zFract="0.19170522"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01794"
                           xFract="0.00212559"
                           y3="8.42204"
                           yFract="0.99787204"
                           z3="6.42599"
                           zFract="0.28919847"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.33149"
                           xFract="0.75017654"
                           y3="2.11451"
                           yFract="0.25053436"
                           z3="6.38895"
                           zFract="0.2875315"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
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                           x3="6.33861"
                           xFract="0.75102014"
                           y3="4.19427"
                           yFract="0.49695142"
                           z3="4.24465"
                           zFract="0.19102835"/>
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                           x3="4.20032"
                           xFract="0.49766825"
                           y3="8.42508"
                           yFract="0.99823223"
                           z3="6.39767"
                           zFract="0.28792394"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.11099"
                           xFract="0.2501173"
                           y3="4.20036"
                           yFract="0.49767299"
                           z3="4.24014"
                           zFract="0.19082538"/>
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                           x3="8.4228"
                           xFract="0.99796209"
                           y3="2.08761"
                           yFract="0.24734716"
                           z3="4.19829"
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                           xFract="0.00132938"
                           y3="4.21336"
                           yFract="0.49921327"
                           z3="6.40553"
                           zFract="0.28827768"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.991141"
                           y3="6.34904"
                           yFract="0.75225592"
                           z3="8.74612"
                           zFract="0.39361476"/>
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                           xFract="0.75772156"
                           y3="6.30968"
                           yFract="0.74759242"
                           z3="6.40407"
                           zFract="0.28821197"/>
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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="8.41875"
                           xFract="0.99748223"
                           y3="2.09785"
                           yFract="0.24856043"
                           z3="8.68113"
                           zFract="0.39068992"/>
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                           x3="2.12363"
                           xFract="0.25161493"
                           y3="0.01531"
                           yFract="0.00181398"
                           z3="4.25186"
                           zFract="0.19135284"/>
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                           x3="6.34966"
                           xFract="0.75232938"
                           y3="0.01966"
                           yFract="0.00232938"
                           z3="4.25447"
                           zFract="0.1914703"/>
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                           x3="2.08581"
                           xFract="0.24713389"
                           y3="4.16196"
                           yFract="0.49312322"
                           z3="8.59392"
                           zFract="0.38676508"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50196682"
                           y3="2.11531"
                           yFract="0.25062915"
                           z3="8.60128"
                           zFract="0.38709631"/>
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                           xFract="0.50324171"
                           y3="6.33244"
                           yFract="0.7502891"
                           z3="4.25877"
                           zFract="0.19166382"/>
                     <atom elementType="Zn"
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                           xFract="0.24777844"
                           y3="6.30248"
                           yFract="0.74673934"
                           z3="6.23005"
                           zFract="0.28038029"/>
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                           xFract="0.49796682"
                           y3="4.22305"
                           yFract="0.50036137"
                           z3="6.42553"
                           zFract="0.28917777"/>
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                           xFract="0.24528318"
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                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
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                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
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                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" 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="2.03656"
                           xFract="0.24129858"
                           y3="6.37187"
                           yFract="0.7549609"
                           z3="10.10753"
                           zFract="0.45488434"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.38494"
                           xFract="0.75650948"
                           y3="4.20218"
                           yFract="0.49788863"
                           z3="8.45263"
                           zFract="0.38040639"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36129"
                           xFract="0.75370735"
                           y3="0.0416"
                           yFract="0.00492891"
                           z3="8.46505"
                           zFract="0.38096535"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09584"
                           xFract="0.24832227"
                           y3="0.07062"
                           yFract="0.0083673"
                           z3="8.54307"
                           zFract="0.3844766"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22394"
                           xFract="0.50046682"
                           y3="2.12563"
                           yFract="0.2518519"
                           z3="4.26098"
                           zFract="0.19176328"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01711"
                           xFract="0.00202725"
                           y3="8.42286"
                           yFract="0.99796919"
                           z3="6.42846"
                           zFract="0.28930963"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32937"
                           xFract="0.74992536"
                           y3="2.11296"
                           yFract="0.25035071"
                           z3="6.38965"
                           zFract="0.28756301"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33775"
                           xFract="0.75091825"
                           y3="4.19288"
                           yFract="0.49678673"
                           z3="4.24633"
                           zFract="0.19110396"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20061"
                           xFract="0.49770261"
                           y3="8.4256"
                           yFract="0.99829384"
                           z3="6.3980"
                           zFract="0.28793879"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.11037"
                           xFract="0.25004384"
                           y3="4.19893"
                           yFract="0.49750355"
                           z3="4.24119"
                           zFract="0.19087264"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42374"
                           xFract="0.99807346"
                           y3="2.08831"
                           yFract="0.24743009"
                           z3="4.19927"
                           zFract="0.18898605"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01095"
                           xFract="0.00129739"
                           y3="4.21283"
                           yFract="0.49915047"
                           z3="6.40939"
                           zFract="0.2884514"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.36118"
                           xFract="0.99066114"
                           y3="6.34978"
                           yFract="0.7523436"
                           z3="8.75299"
                           zFract="0.39392394"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39633"
                           xFract="0.757859"
                           y3="6.30961"
                           yFract="0.74758412"
                           z3="6.40108"
                           zFract="0.28807741"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.4175"
                           xFract="0.99733412"
                           y3="2.09861"
                           yFract="0.24865047"
                           z3="8.6847"
                           zFract="0.39085059"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1233"
                           xFract="0.25157583"
                           y3="0.01483"
                           yFract="0.00175711"
                           z3="4.25378"
                           zFract="0.19143924"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35073"
                           xFract="0.75245616"
                           y3="0.02131"
                           yFract="0.00252488"
                           z3="4.25555"
                           zFract="0.1915189"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08453"
                           xFract="0.24698223"
                           y3="4.16228"
                           yFract="0.49316114"
                           z3="8.59838"
                           zFract="0.3869658"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.23899"
                           xFract="0.50225"
                           y3="2.11568"
                           yFract="0.25067299"
                           z3="8.60569"
                           zFract="0.38729478"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24495"
                           xFract="0.50295616"
                           y3="6.33134"
                           yFract="0.75015877"
                           z3="4.26042"
                           zFract="0.19173807"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09644"
                           xFract="0.24839336"
                           y3="6.30299"
                           yFract="0.74679976"
                           z3="6.23267"
                           zFract="0.2804982"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.2035"
                           xFract="0.49804502"
                           y3="4.22387"
                           yFract="0.50045853"
                           z3="6.42786"
                           zFract="0.28928263"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07137"
                           xFract="0.24542299"
                           y3="2.13197"
                           yFract="0.25260308"
                           z3="6.41176"
                           zFract="0.28855806"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.3479"
                           xFract="0.51515403"
                           y3="6.33693"
                           yFract="0.75082109"
                           z3="8.51103"
                           zFract="0.38303465"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00642"
                           xFract="-0.00076066"
                           y3="6.32586"
                           yFract="0.74950948"
                           z3="4.21066"
                           zFract="0.18949865"/>
                     <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="8.39878"
                           xFract="0.99511611"
                           y3="2.14137"
                           yFract="0.25371682"
                           z3="6.22656"
                           zFract="0.28022322"/>
                     <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="2.09004"
                           xFract="0.24763507"
                           y3="0.01983"
                           yFract="0.00234953"
                           z3="6.49186"
                           zFract="0.29216292"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.04229"
                           xFract="0.00501066"
                           y3="0.06418"
                           yFract="0.00760427"
                           z3="4.25471"
                           zFract="0.1914811"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00008768"
                           y3="0.11299"
                           yFract="0.01338744"
                           z3="8.52783"
                           zFract="0.38379073"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27169905"
                           y3="2.13698"
                           yFract="0.25319668"
                           z3="4.22559"
                           zFract="0.19017057"/>
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                           xFract="0.26718246"
                           y3="2.09056"
                           yFract="0.24769668"
                           z3="8.64469"
                           zFract="0.38904995"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.24002"
                           xFract="0.50237204"
                           y3="2.05709"
                           yFract="0.24373104"
                           z3="6.32693"
                           zFract="0.28474032"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75222867"
                           y3="0.01334"
                           yFract="0.00158057"
                           z3="6.39831"
                           zFract="0.28795275"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49799171"
                           y3="0.03741"
                           yFract="0.00443246"
                           z3="4.25547"
                           zFract="0.1915153"/>
                     <atom elementType="O"
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                           xFract="0.49948815"
                           y3="8.32292"
                           yFract="0.98612796"
                           z3="8.55257"
                           zFract="0.38490414"/>
                     <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="6.1366"
                           xFract="0.72708531"
                           y3="2.14715"
                           yFract="0.25440166"
                           z3="4.25042"
                           zFract="0.19128803"/>
                     <atom elementType="O"
                           id="a61"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.02887"
                           xFract="0.24038744"
                           y3="6.37228"
                           yFract="0.75500948"
                           z3="10.11588"
                           zFract="0.45526013"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.38672"
                           xFract="0.75672038"
                           y3="4.19805"
                           yFract="0.49739929"
                           z3="8.45489"
                           zFract="0.3805081"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.36166"
                           xFract="0.75375118"
                           y3="0.04081"
                           yFract="0.00483531"
                           z3="8.46845"
                           zFract="0.38111836"/>
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                           id="a7"
                           x3="2.09274"
                           xFract="0.24795498"
                           y3="0.07051"
                           yFract="0.00835427"
                           z3="8.54745"
                           zFract="0.38467372"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.22099"
                           xFract="0.5001173"
                           y3="2.12451"
                           yFract="0.25171919"
                           z3="4.26399"
                           zFract="0.19189874"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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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                           x3="0.01495"
                           xFract="0.00177133"
                           y3="8.42414"
                           yFract="0.99812085"
                           z3="6.43194"
                           zFract="0.28946625"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.32533"
                           xFract="0.74944668"
                           y3="2.10958"
                           yFract="0.24995024"
                           z3="6.39113"
                           zFract="0.28762961"/>
                     <atom elementType="Mg"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75073697"
                           y3="4.19299"
                           yFract="0.49679976"
                           z3="4.24896"
                           zFract="0.19122232"/>
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                           x3="4.20183"
                           xFract="0.49784716"
                           y3="8.42762"
                           yFract="0.99853318"
                           z3="6.39872"
                           zFract="0.2879712"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10895"
                           xFract="0.24987559"
                           y3="4.19621"
                           yFract="0.49718128"
                           z3="4.2430"
                           zFract="0.1909541"/>
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                           xFract="0.99832109"
                           y3="2.08981"
                           yFract="0.24760782"
                           z3="4.2011"
                           zFract="0.18906841"/>
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                           x3="0.01042"
                           xFract="0.0012346"
                           y3="4.21215"
                           yFract="0.49906991"
                           z3="6.41588"
                           zFract="0.28874347"/>
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                           xFract="0.0000"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.9897891"
                           y3="6.35067"
                           yFract="0.75244905"
                           z3="8.76392"
                           zFract="0.39441584"/>
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                           xFract="0.75806043"
                           y3="6.3105"
                           yFract="0.74768957"
                           z3="6.39667"
                           zFract="0.28787894"/>
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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="8.41477"
                           xFract="0.99701066"
                           y3="2.10027"
                           yFract="0.24884716"
                           z3="8.69016"
                           zFract="0.39109631"/>
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                           xFract="0.25145853"
                           y3="0.01496"
                           yFract="0.00177251"
                           z3="4.25652"
                           zFract="0.19156256"/>
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                           xFract="0.75263626"
                           y3="0.02368"
                           yFract="0.00280569"
                           z3="4.25834"
                           zFract="0.19164446"/>
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                           xFract="0.24669787"
                           y3="4.16299"
                           yFract="0.49324526"
                           z3="8.6046"
                           zFract="0.38724572"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="6.32825"
                           yFract="0.74979265"
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                           zFract="0.19183393"/>
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                     <bond atomRefs2="a40 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.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           x3="2.02905"
                           xFract="0.24040877"
                           y3="6.37242"
                           yFract="0.75502607"
                           z3="10.11833"
                           zFract="0.45537039"/>
                     <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"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.38675"
                           xFract="0.75672393"
                           y3="4.19825"
                           yFract="0.49742299"
                           z3="8.45539"
                           zFract="0.3805306"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36175"
                           xFract="0.75376185"
                           y3="0.04043"
                           yFract="0.00479028"
                           z3="8.4686"
                           zFract="0.38112511"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09279"
                           xFract="0.2479609"
                           y3="0.07056"
                           yFract="0.00836019"
                           z3="8.54769"
                           zFract="0.38468452"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22144"
                           xFract="0.50017062"
                           y3="2.12461"
                           yFract="0.25173104"
                           z3="4.26404"
                           zFract="0.19190099"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01505"
                           xFract="0.00178318"
                           y3="8.42395"
                           yFract="0.99809834"
                           z3="6.43168"
                           zFract="0.28945455"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32554"
                           xFract="0.74947156"
                           y3="2.10968"
                           yFract="0.24996209"
                           z3="6.39128"
                           zFract="0.28763636"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33642"
                           xFract="0.75076066"
                           y3="4.19374"
                           yFract="0.49688863"
                           z3="4.24879"
                           zFract="0.19121467"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20201"
                           xFract="0.49786848"
                           y3="8.4278"
                           yFract="0.9985545"
                           z3="6.39887"
                           zFract="0.28797795"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10891"
                           xFract="0.24987085"
                           y3="4.19637"
                           yFract="0.49720024"
                           z3="4.24306"
                           zFract="0.1909568"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42601"
                           xFract="0.99834242"
                           y3="2.09001"
                           yFract="0.24763152"
                           z3="4.20128"
                           zFract="0.18907651"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01048"
                           xFract="0.00124171"
                           y3="4.21241"
                           yFract="0.49910071"
                           z3="6.41597"
                           zFract="0.28874752"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35442"
                           xFract="0.98986019"
                           y3="6.35043"
                           yFract="0.75242062"
                           z3="8.76405"
                           zFract="0.39442169"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39818"
                           xFract="0.7580782"
                           y3="6.3109"
                           yFract="0.74773697"
                           z3="6.39724"
                           zFract="0.28790459"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41464"
                           xFract="0.99699526"
                           y3="2.10017"
                           yFract="0.24883531"
                           z3="8.69016"
                           zFract="0.39109631"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1222"
                           xFract="0.2514455"
                           y3="0.01529"
                           yFract="0.00181161"
                           z3="4.25634"
                           zFract="0.19155446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35214"
                           xFract="0.75262322"
                           y3="0.02332"
                           yFract="0.00276303"
                           z3="4.25854"
                           zFract="0.19165347"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08204"
                           xFract="0.2466872"
                           y3="4.16301"
                           yFract="0.49324763"
                           z3="8.60461"
                           zFract="0.38724617"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2434"
                           xFract="0.50277251"
                           y3="2.11623"
                           yFract="0.25073815"
                           z3="8.61237"
                           zFract="0.38759541"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24157"
                           xFract="0.50255569"
                           y3="6.32793"
                           yFract="0.74975474"
                           z3="4.2620"
                           zFract="0.19180918"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10283"
                           xFract="0.24915047"
                           y3="6.30408"
                           yFract="0.74692891"
                           z3="6.23776"
                           zFract="0.28072727"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20608"
                           xFract="0.49835071"
                           y3="4.22405"
                           yFract="0.50047986"
                           z3="6.43135"
                           zFract="0.28943969"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07401"
                           xFract="0.24573578"
                           y3="2.13233"
                           yFract="0.25264573"
                           z3="6.41844"
                           zFract="0.28885869"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.35323"
                           xFract="0.51578555"
                           y3="6.33752"
                           yFract="0.750891"
                           z3="8.51188"
                           zFract="0.38307291"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00185"
                           xFract="-0.00021919"
                           y3="6.32262"
                           yFract="0.74912559"
                           z3="4.2101"
                           zFract="0.18947345"/>
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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="8.40288"
                           xFract="0.9956019"
                           y3="2.14412"
                           yFract="0.25404265"
                           z3="6.23017"
                           zFract="0.28038569"/>
                     <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="2.09119"
                           xFract="0.24777133"
                           y3="0.01775"
                           yFract="0.00210308"
                           z3="6.49553"
                           zFract="0.29232808"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04855"
                           xFract="0.00575237"
                           y3="0.06547"
                           yFract="0.00775711"
                           z3="4.25767"
                           zFract="0.19161431"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00356"
                           xFract="0.0004218"
                           y3="0.12315"
                           yFract="0.01459123"
                           z3="8.52998"
                           zFract="0.38388749"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27175118"
                           y3="2.1423"
                           yFract="0.25382701"
                           z3="4.22799"
                           zFract="0.19027858"/>
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                           x3="2.26535"
                           xFract="0.2684064"
                           y3="2.09033"
                           yFract="0.24766943"
                           z3="8.65483"
                           zFract="0.3895063"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.02886"
                           xFract="0.24038626"
                           y3="6.37253"
                           yFract="0.7550391"
                           z3="10.12061"
                           zFract="0.455473"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.38686"
                           xFract="0.75673697"
                           y3="4.19869"
                           yFract="0.49747512"
                           z3="8.45658"
                           zFract="0.38058416"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3620"
                           xFract="0.75379147"
                           y3="0.03948"
                           yFract="0.00467773"
                           z3="8.46908"
                           zFract="0.38114671"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09285"
                           xFract="0.24796801"
                           y3="0.07067"
                           yFract="0.00837322"
                           z3="8.54828"
                           zFract="0.38471107"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22238"
                           xFract="0.50028199"
                           y3="2.1248"
                           yFract="0.25175355"
                           z3="4.26415"
                           zFract="0.19190594"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01524"
                           xFract="0.00180569"
                           y3="8.42356"
                           yFract="0.99805213"
                           z3="6.43108"
                           zFract="0.28942754"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32605"
                           xFract="0.74953199"
                           y3="2.10991"
                           yFract="0.24998934"
                           z3="6.39168"
                           zFract="0.28765437"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33689"
                           xFract="0.75081635"
                           y3="4.19553"
                           yFract="0.49710071"
                           z3="4.24844"
                           zFract="0.19119892"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20241"
                           xFract="0.49791588"
                           y3="8.42819"
                           yFract="0.99860071"
                           z3="6.39925"
                           zFract="0.28799505"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10879"
                           xFract="0.24985664"
                           y3="4.19671"
                           yFract="0.49724052"
                           z3="4.24324"
                           zFract="0.1909649"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42649"
                           xFract="0.99839929"
                           y3="2.09053"
                           yFract="0.24769313"
                           z3="4.20174"
                           zFract="0.18909721"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01059"
                           xFract="0.00125474"
                           y3="4.21299"
                           yFract="0.49916943"
                           z3="6.41629"
                           zFract="0.28876193"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35557"
                           xFract="0.98999645"
                           y3="6.34985"
                           yFract="0.7523519"
                           z3="8.76446"
                           zFract="0.39444014"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39853"
                           xFract="0.75811967"
                           y3="6.31187"
                           yFract="0.7478519"
                           z3="6.39853"
                           zFract="0.28796265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41427"
                           xFract="0.99695142"
                           y3="2.09996"
                           yFract="0.24881043"
                           z3="8.69023"
                           zFract="0.39109946"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12197"
                           xFract="0.25141825"
                           y3="0.0161"
                           yFract="0.00190758"
                           z3="4.25593"
                           zFract="0.191536"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35189"
                           xFract="0.7525936"
                           y3="0.02246"
                           yFract="0.00266114"
                           z3="4.25907"
                           zFract="0.19167732"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08178"
                           xFract="0.2466564"
                           y3="4.16302"
                           yFract="0.49324882"
                           z3="8.60461"
                           zFract="0.38724617"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24248"
                           xFract="0.50266351"
                           y3="2.11627"
                           yFract="0.25074289"
                           z3="8.61261"
                           zFract="0.38760621"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24242"
                           xFract="0.5026564"
                           y3="6.32709"
                           yFract="0.74965521"
                           z3="4.26078"
                           zFract="0.19175428"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0994"
                           xFract="0.24874408"
                           y3="6.30431"
                           yFract="0.74695616"
                           z3="6.23819"
                           zFract="0.28074662"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20639"
                           xFract="0.49838744"
                           y3="4.22336"
                           yFract="0.5003981"
                           z3="6.43146"
                           zFract="0.28944464"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07443"
                           xFract="0.24578555"
                           y3="2.13206"
                           yFract="0.25261374"
                           z3="6.41919"
                           zFract="0.28889244"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.35281"
                           xFract="0.51573578"
                           y3="6.33781"
                           yFract="0.75092536"
                           z3="8.51271"
                           zFract="0.38311026"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00099"
                           xFract="-0.0001173"
                           y3="6.32176"
                           yFract="0.7490237"
                           z3="4.21058"
                           zFract="0.18949505"/>
                     <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="8.40333"
                           xFract="0.99565521"
                           y3="2.14454"
                           yFract="0.25409242"
                           z3="6.22972"
                           zFract="0.28036544"/>
                     <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="2.09089"
                           xFract="0.24773578"
                           y3="0.01853"
                           yFract="0.0021955"
                           z3="6.49527"
                           zFract="0.29231638"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04828"
                           xFract="0.00572038"
                           y3="0.06569"
                           yFract="0.00778318"
                           z3="4.25787"
                           zFract="0.19162331"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00387"
                           xFract="0.00045853"
                           y3="0.12309"
                           yFract="0.01458412"
                           z3="8.5300"
                           zFract="0.38388839"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27172986"
                           y3="2.14197"
                           yFract="0.25378791"
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                           zFract="0.19029433"/>
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                           xFract="0.26840284"
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                           yFract="0.24762322"
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                           xFract="0.5000"
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                           yFract="0.2500"
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                           xFract="0.50208768"
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                           yFract="0.24408294"
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                           xFract="0.7500"
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                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
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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="0.24025592"
                           y3="6.37247"
                           yFract="0.75503199"
                           z3="10.12065"
                           zFract="0.4554748"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.3871"
                           xFract="0.7567654"
                           y3="4.19945"
                           yFract="0.49756517"
                           z3="8.4588"
                           zFract="0.38068407"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3625"
                           xFract="0.75385071"
                           y3="0.03771"
                           yFract="0.00446801"
                           z3="8.47009"
                           zFract="0.38119217"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0929"
                           xFract="0.24797393"
                           y3="0.07085"
                           yFract="0.00839455"
                           z3="8.54942"
                           zFract="0.38476238"/>
                     <atom elementType="Ni"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22394"
                           xFract="0.50046682"
                           y3="2.12511"
                           yFract="0.25179028"
                           z3="4.26434"
                           zFract="0.19191449"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01558"
                           xFract="0.00184597"
                           y3="8.42289"
                           yFract="0.99797275"
                           z3="6.43003"
                           zFract="0.28938029"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32699"
                           xFract="0.74964336"
                           y3="2.11033"
                           yFract="0.2500391"
                           z3="6.39248"
                           zFract="0.28769037"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33774"
                           xFract="0.75091706"
                           y3="4.19882"
                           yFract="0.49749052"
                           z3="4.24782"
                           zFract="0.19117102"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20315"
                           xFract="0.49800355"
                           y3="8.42887"
                           yFract="0.99868128"
                           z3="6.39994"
                           zFract="0.2880261"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="2.10854"
                           xFract="0.24982701"
                           y3="4.19729"
                           yFract="0.49730924"
                           z3="4.24362"
                           zFract="0.190982"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42742"
                           xFract="0.99850948"
                           y3="2.09153"
                           yFract="0.24781161"
                           z3="4.20261"
                           zFract="0.18913636"/>
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                           x3="0.01077"
                           xFract="0.00127607"
                           y3="4.2140"
                           yFract="0.4992891"
                           z3="6.4170"
                           zFract="0.28879388"/>
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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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                           id="a26"
                           x3="8.35731"
                           xFract="0.99020261"
                           y3="6.34874"
                           yFract="0.75222038"
                           z3="8.76532"
                           zFract="0.39447885"/>
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                           id="a27"
                           x3="6.39915"
                           xFract="0.75819313"
                           y3="6.3137"
                           yFract="0.74806872"
                           z3="6.40081"
                           zFract="0.28806526"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41352"
                           xFract="0.99686256"
                           y3="2.09961"
                           yFract="0.24876896"
                           z3="8.69045"
                           zFract="0.39110936"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12154"
                           xFract="0.2513673"
                           y3="0.01763"
                           yFract="0.00208886"
                           z3="4.25522"
                           zFract="0.19150405"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35142"
                           xFract="0.75253791"
                           y3="0.02088"
                           yFract="0.00247393"
                           z3="4.26012"
                           zFract="0.19172457"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.08125"
                           xFract="0.2465936"
                           y3="4.16299"
                           yFract="0.49324526"
                           z3="8.6046"
                           zFract="0.38724572"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.24101"
                           xFract="0.50248934"
                           y3="2.11634"
                           yFract="0.25075118"
                           z3="8.61315"
                           zFract="0.38763051"/>
                     <atom elementType="Zn"
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                           xFract="0.5028282"
                           y3="6.32547"
                           yFract="0.74946327"
                           z3="4.25864"
                           zFract="0.19165797"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09383"
                           xFract="0.24808412"
                           y3="6.30478"
                           yFract="0.74701185"
                           z3="6.23911"
                           zFract="0.28078803"/>
                     <atom elementType="Zn"
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                           x3="4.20696"
                           xFract="0.49845498"
                           y3="4.22217"
                           yFract="0.50025711"
                           z3="6.4317"
                           zFract="0.28945545"/>
                     <atom elementType="Zn"
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                           xFract="0.24588033"
                           y3="2.13155"
                           yFract="0.25255332"
                           z3="6.42068"
                           zFract="0.2889595"/>
                     <atom elementType="Zn"
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                           x3="4.35206"
                           xFract="0.51564692"
                           y3="6.33829"
                           yFract="0.75098223"
                           z3="8.51419"
                           zFract="0.38317687"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00064"
                           xFract="0.00007583"
                           y3="6.32008"
                           yFract="0.74882464"
                           z3="4.21139"
                           zFract="0.1895315"/>
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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="8.40424"
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                     <bond atomRefs2="a18 a62" order="S"/>
                     <bond atomRefs2="a18 a72" order="S"/>
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                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.02554"
                           xFract="0.23999289"
                           y3="6.37251"
                           yFract="0.75503673"
                           z3="10.12265"
                           zFract="0.45556481"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.38813"
                           xFract="0.75688744"
                           y3="4.20006"
                           yFract="0.49763744"
                           z3="8.46114"
                           zFract="0.38078938"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36353"
                           xFract="0.75397275"
                           y3="0.03544"
                           yFract="0.00419905"
                           z3="8.47293"
                           zFract="0.38131998"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09248"
                           xFract="0.24792417"
                           y3="0.07044"
                           yFract="0.00834597"
                           z3="8.55114"
                           zFract="0.38483978"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22384"
                           xFract="0.50045498"
                           y3="2.12504"
                           yFract="0.25178199"
                           z3="4.26418"
                           zFract="0.19190729"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01579"
                           xFract="0.00187085"
                           y3="8.42311"
                           yFract="0.99799882"
                           z3="6.42914"
                           zFract="0.28934023"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32863"
                           xFract="0.74983768"
                           y3="2.11121"
                           yFract="0.25014336"
                           z3="6.39373"
                           zFract="0.28774662"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33866"
                           xFract="0.75102607"
                           y3="4.20185"
                           yFract="0.49784953"
                           z3="4.24734"
                           zFract="0.19114941"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20315"
                           xFract="0.49800355"
                           y3="8.42832"
                           yFract="0.99861611"
                           z3="6.40049"
                           zFract="0.28805086"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10831"
                           xFract="0.24979976"
                           y3="4.19759"
                           yFract="0.49734479"
                           z3="4.24451"
                           zFract="0.19102205"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.42885"
                           xFract="0.99867891"
                           y3="2.09323"
                           yFract="0.24801303"
                           z3="4.20353"
                           zFract="0.18917777"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01028"
                           xFract="0.00121801"
                           y3="4.21454"
                           yFract="0.49935308"
                           z3="6.41897"
                           zFract="0.28888254"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35682"
                           xFract="0.99014455"
                           y3="6.34691"
                           yFract="0.75200355"
                           z3="8.76714"
                           zFract="0.39456076"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39895"
                           xFract="0.75816943"
                           y3="6.31575"
                           yFract="0.74831161"
                           z3="6.40221"
                           zFract="0.28812826"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41203"
                           xFract="0.99668602"
                           y3="2.0992"
                           yFract="0.24872038"
                           z3="8.69148"
                           zFract="0.39115572"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1213"
                           xFract="0.25133886"
                           y3="0.01963"
                           yFract="0.00232583"
                           z3="4.25474"
                           zFract="0.19148245"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35046"
                           xFract="0.75242417"
                           y3="0.0189"
                           yFract="0.00223934"
                           z3="4.26197"
                           zFract="0.19180783"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0801"
                           xFract="0.24645735"
                           y3="4.16276"
                           yFract="0.49321801"
                           z3="8.60367"
                           zFract="0.38720387"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24272"
                           xFract="0.50269194"
                           y3="2.11631"
                           yFract="0.25074763"
                           z3="8.6144"
                           zFract="0.38768677"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24372"
                           xFract="0.50281043"
                           y3="6.32356"
                           yFract="0.74923697"
                           z3="4.25804"
                           zFract="0.19163096"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09982"
                           xFract="0.24879384"
                           y3="6.30608"
                           yFract="0.74716588"
                           z3="6.24086"
                           zFract="0.28086679"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20702"
                           xFract="0.49846209"
                           y3="4.22235"
                           yFract="0.50027844"
                           z3="6.4321"
                           zFract="0.28947345"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07605"
                           xFract="0.24597749"
                           y3="2.13051"
                           yFract="0.25243009"
                           z3="6.42308"
                           zFract="0.28906751"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.35004"
                           xFract="0.51540758"
                           y3="6.33804"
                           yFract="0.75095261"
                           z3="8.51503"
                           zFract="0.38321467"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00253"
                           xFract="0.00029976"
                           y3="6.31772"
                           yFract="0.74854502"
                           z3="4.2110"
                           zFract="0.18951395"/>
                     <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="8.40529"
                           xFract="0.99588744"
                           y3="2.14709"
                           yFract="0.25439455"
                           z3="6.22823"
                           zFract="0.28029838"/>
                     <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="2.08985"
                           xFract="0.24761256"
                           y3="0.02133"
                           yFract="0.00252725"
                           z3="6.49484"
                           zFract="0.29229703"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04657"
                           xFract="0.00551777"
                           y3="0.06685"
                           yFract="0.00792062"
                           z3="4.2590"
                           zFract="0.19167417"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0055"
                           xFract="0.00065166"
                           y3="0.12291"
                           yFract="0.0145628"
                           z3="8.52977"
                           zFract="0.38387804"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27179621"
                           y3="2.14073"
                           yFract="0.253641"
                           z3="4.22946"
                           zFract="0.19034473"/>
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                           xFract="0.26829976"
                           y3="2.08858"
                           yFract="0.24746209"
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                           zFract="0.38951845"/>
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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="0.50192773"
                           y3="2.0615"
                           yFract="0.24425355"
                           z3="6.32213"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75211256"
                           y3="0.01408"
                           yFract="0.00166825"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49722393"
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                           yFract="0.00408886"
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                           xFract="0.49853791"
                           y3="8.31817"
                           yFract="0.98556517"
                           z3="8.55101"
                           zFract="0.38483393"/>
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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="6.14236"
                           xFract="0.72776777"
                           y3="2.14693"
                           yFract="0.25437559"
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                     <atom elementType="O"
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                           x3="6.21245"
                           xFract="0.73607227"
                           y3="2.10882"
                           yFract="0.24986019"
                           z3="8.51528"
                           zFract="0.38322592"/>
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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="0.13036"
                           xFract="0.0154455"
                           y3="6.28671"
                           yFract="0.74487085"
                           z3="6.27986"
                           zFract="0.28262196"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.17721"
                           xFract="0.25796327"
                           y3="4.21433"
                           yFract="0.4993282"
                           z3="6.5604"
                           zFract="0.29524752"/>
                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.33">
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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="0.23959834"
                           y3="6.37258"
                           yFract="0.75504502"
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                           y3="4.2200"
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                           y3="4.20097"
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                           y3="0.06983"
                           yFract="0.0082737"
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                           yFract="0.0000"
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                           zFract="0.0000"/>
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                           y3="0.0000"
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                           y3="2.12494"
                           yFract="0.25177014"
                           z3="4.26394"
                           zFract="0.19189649"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                           yFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
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                           yFract="0.25029858"
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                           zFract="0.28783078"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.75118957"
                           y3="4.2064"
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                           y3="8.42751"
                           yFract="0.99852014"
                           z3="6.40131"
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                           y3="4.19805"
                           yFract="0.49739929"
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                           yFract="0.49944787"
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                           z3="8.76988"
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                           xFract="0.75813507"
                           y3="6.31883"
                           yFract="0.74867654"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.9964218"
                           y3="2.09859"
                           yFract="0.2486481"
                           z3="8.69301"
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                           xFract="0.25129502"
                           y3="0.02264"
                           yFract="0.00268246"
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                           y3="0.01592"
                           yFract="0.00188626"
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                           xFract="0.24625118"
                           y3="4.16241"
                           yFract="0.49317654"
                           z3="8.60227"
                           zFract="0.38714086"/>
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                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
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                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.02442"
                           xFract="0.23986019"
                           y3="6.37259"
                           yFract="0.75504621"
                           z3="10.12468"
                           zFract="0.45565617"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.38877"
                           xFract="0.75696327"
                           y3="4.20038"
                           yFract="0.49767536"
                           z3="8.46236"
                           zFract="0.38084428"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3641"
                           xFract="0.75404028"
                           y3="0.03421"
                           yFract="0.00405332"
                           z3="8.47451"
                           zFract="0.38139109"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09221"
                           xFract="0.24789218"
                           y3="0.07018"
                           yFract="0.00831517"
                           z3="8.55209"
                           zFract="0.38488254"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22387"
                           xFract="0.50045853"
                           y3="2.12499"
                           yFract="0.25177607"
                           z3="4.26408"
                           zFract="0.19190279"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01591"
                           xFract="0.00188507"
                           y3="8.42323"
                           yFract="0.99801303"
                           z3="6.4287"
                           zFract="0.28932043"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.32949"
                           xFract="0.74993957"
                           y3="2.11168"
                           yFract="0.25019905"
                           z3="6.39437"
                           zFract="0.28777543"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33915"
                           xFract="0.75108412"
                           y3="4.20336"
                           yFract="0.49802844"
                           z3="4.2471"
                           zFract="0.19113861"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20313"
                           xFract="0.49800118"
                           y3="8.42807"
                           yFract="0.99858649"
                           z3="6.40076"
                           zFract="0.28806301"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10817"
                           xFract="0.24978318"
                           y3="4.19773"
                           yFract="0.49736137"
                           z3="4.24499"
                           zFract="0.19104365"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.4296"
                           xFract="0.99876777"
                           y3="2.09415"
                           yFract="0.24812204"
                           z3="4.20398"
                           zFract="0.18919802"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0100"
                           xFract="0.00118483"
                           y3="4.21488"
                           yFract="0.49939336"
                           z3="6.42008"
                           zFract="0.28893249"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35658"
                           xFract="0.99011611"
                           y3="6.34592"
                           yFract="0.75188626"
                           z3="8.76817"
                           zFract="0.39460711"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39885"
                           xFract="0.75815758"
                           y3="6.31683"
                           yFract="0.74843957"
                           z3="6.40287"
                           zFract="0.28815797"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41124"
                           xFract="0.99659242"
                           y3="2.09898"
                           yFract="0.24869431"
                           z3="8.6921"
                           zFract="0.39118362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12116"
                           xFract="0.25132227"
                           y3="0.02068"
                           yFract="0.00245024"
                           z3="4.2545"
                           zFract="0.19147165"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34994"
                           xFract="0.75236256"
                           y3="0.01788"
                           yFract="0.00211848"
                           z3="4.26298"
                           zFract="0.19185329"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07942"
                           xFract="0.24637678"
                           y3="4.16262"
                           yFract="0.49320142"
                           z3="8.60315"
                           zFract="0.38718047"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24365"
                           xFract="0.50280213"
                           y3="2.11627"
                           yFract="0.25074289"
                           z3="8.6151"
                           zFract="0.38771827"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24357"
                           xFract="0.50279265"
                           y3="6.32257"
                           yFract="0.74911967"
                           z3="4.25775"
                           zFract="0.19161791"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10291"
                           xFract="0.24915995"
                           y3="6.30683"
                           yFract="0.74725474"
                           z3="6.24179"
                           zFract="0.28090864"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20708"
                           xFract="0.49846919"
                           y3="4.22243"
                           yFract="0.50028791"
                           z3="6.43232"
                           zFract="0.28948335"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07651"
                           xFract="0.24603199"
                           y3="2.12994"
                           yFract="0.25236256"
                           z3="6.42441"
                           zFract="0.28912736"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.34894"
                           xFract="0.51527725"
                           y3="6.33789"
                           yFract="0.75093483"
                           z3="8.51548"
                           zFract="0.38323492"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00355"
                           xFract="0.00042062"
                           y3="6.31648"
                           yFract="0.7483981"
                           z3="4.21082"
                           zFract="0.18950585"/>
                     <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="8.40583"
                           xFract="0.99595142"
                           y3="2.14807"
                           yFract="0.25451066"
                           z3="6.22792"
                           zFract="0.28028443"/>
                     <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="2.0896"
                           xFract="0.24758294"
                           y3="0.0220"
                           yFract="0.00260664"
                           z3="6.49487"
                           zFract="0.29229838"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04587"
                           xFract="0.00543483"
                           y3="0.06724"
                           yFract="0.00796682"
                           z3="4.25938"
                           zFract="0.19169127"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00601"
                           xFract="0.00071209"
                           y3="0.12281"
                           yFract="0.01455095"
                           z3="8.52959"
                           zFract="0.38386994"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27184716"
                           y3="2.14037"
                           yFract="0.25359834"
                           z3="4.22965"
                           zFract="0.19035329"/>
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                           xFract="0.26825118"
                           y3="2.08826"
                           yFract="0.24742417"
                           z3="8.65536"
                           zFract="0.38953015"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50194194"
                           y3="2.06195"
                           yFract="0.24430687"
                           z3="6.32094"
                           zFract="0.28447075"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75210071"
                           y3="0.01362"
                           yFract="0.00161374"
                           z3="6.4129"
                           zFract="0.28860936"/>
                     <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="0.49722749"
                           y3="0.03386"
                           yFract="0.00401185"
                           z3="4.25672"
                           zFract="0.19157156"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.0222"
                           xFract="0.23959716"
                           y3="6.37311"
                           yFract="0.75510782"
                           z3="10.13585"
                           zFract="0.45615887"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.39091"
                           xFract="0.75721682"
                           y3="4.20109"
                           yFract="0.49775948"
                           z3="8.46511"
                           zFract="0.38096805"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36554"
                           xFract="0.7542109"
                           y3="0.03128"
                           yFract="0.00370616"
                           z3="8.47863"
                           zFract="0.38157651"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09131"
                           xFract="0.24778555"
                           y3="0.06926"
                           yFract="0.00820616"
                           z3="8.55454"
                           zFract="0.3849928"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22453"
                           xFract="0.50053673"
                           y3="2.12477"
                           yFract="0.25175"
                           z3="4.26375"
                           zFract="0.19188794"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01618"
                           xFract="0.00191706"
                           y3="8.42347"
                           yFract="0.99804147"
                           z3="6.42788"
                           zFract="0.28928353"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33139"
                           xFract="0.75016469"
                           y3="2.11277"
                           yFract="0.2503282"
                           z3="6.39572"
                           zFract="0.28783618"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34033"
                           xFract="0.75122393"
                           y3="4.20615"
                           yFract="0.498359"
                           z3="4.2466"
                           zFract="0.19111611"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20299"
                           xFract="0.4979846"
                           y3="8.4277"
                           yFract="0.99854265"
                           z3="6.40133"
                           zFract="0.28808866"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10773"
                           xFract="0.24973104"
                           y3="4.19794"
                           yFract="0.49738626"
                           z3="4.24615"
                           zFract="0.19109586"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.4313"
                           xFract="0.99896919"
                           y3="2.09645"
                           yFract="0.24839455"
                           z3="4.20479"
                           zFract="0.18923447"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00924"
                           xFract="0.00109479"
                           y3="4.21599"
                           yFract="0.49952488"
                           z3="6.42311"
                           zFract="0.28906886"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35613"
                           xFract="0.9900628"
                           y3="6.3434"
                           yFract="0.75158768"
                           z3="8.77093"
                           zFract="0.39473132"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39859"
                           xFract="0.75812678"
                           y3="6.31922"
                           yFract="0.74872275"
                           z3="6.40386"
                           zFract="0.28820252"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.4094"
                           xFract="0.99637441"
                           y3="2.09847"
                           yFract="0.24863389"
                           z3="8.69404"
                           zFract="0.39127093"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12075"
                           xFract="0.2512737"
                           y3="0.02299"
                           yFract="0.00272393"
                           z3="4.25411"
                           zFract="0.1914541"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34861"
                           xFract="0.75220498"
                           y3="0.01574"
                           yFract="0.00186493"
                           z3="4.2655"
                           zFract="0.1919667"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07745"
                           xFract="0.24614336"
                           y3="4.16219"
                           yFract="0.49315047"
                           z3="8.6018"
                           zFract="0.38711971"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24595"
                           xFract="0.50307464"
                           y3="2.11605"
                           yFract="0.25071682"
                           z3="8.61693"
                           zFract="0.38780063"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24282"
                           xFract="0.50270379"
                           y3="6.32045"
                           yFract="0.74886848"
                           z3="4.25722"
                           zFract="0.19159406"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1095"
                           xFract="0.24994076"
                           y3="6.30893"
                           yFract="0.74750355"
                           z3="6.24395"
                           zFract="0.28100585"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20737"
                           xFract="0.49850355"
                           y3="4.22258"
                           yFract="0.50030569"
                           z3="6.43285"
                           zFract="0.2895072"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07768"
                           xFract="0.24617062"
                           y3="2.12844"
                           yFract="0.25218483"
                           z3="6.42791"
                           zFract="0.28928488"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.34616"
                           xFract="0.51494787"
                           y3="6.33748"
                           yFract="0.75088626"
                           z3="8.51654"
                           zFract="0.38328263"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00602"
                           xFract="0.00071327"
                           y3="6.31369"
                           yFract="0.74806754"
                           z3="4.21062"
                           zFract="0.18949685"/>
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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="8.40698"
                           xFract="0.99608768"
                           y3="2.15081"
                           yFract="0.25483531"
                           z3="6.22763"
                           zFract="0.28027138"/>
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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="2.08917"
                           xFract="0.24753199"
                           y3="0.02313"
                           yFract="0.00274052"
                           z3="6.49518"
                           zFract="0.29231233"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00521445"
                           y3="0.06824"
                           yFract="0.00808531"
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                           zFract="0.19173177"/>
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                           xFract="0.00084479"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.38">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.23971682"
                           y3="6.37287"
                           yFract="0.75507938"
                           z3="10.13077"
                           zFract="0.45593024"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.7571019"
                           y3="4.20077"
                           yFract="0.49772156"
                           z3="8.46386"
                           zFract="0.38091179"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.36489"
                           xFract="0.75413389"
                           y3="0.03261"
                           yFract="0.00386374"
                           z3="8.47676"
                           zFract="0.38149235"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09172"
                           xFract="0.24783412"
                           y3="0.06968"
                           yFract="0.00825592"
                           z3="8.55343"
                           zFract="0.38494284"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22423"
                           xFract="0.50050118"
                           y3="2.12487"
                           yFract="0.25176185"
                           z3="4.2639"
                           zFract="0.19189469"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01606"
                           xFract="0.00190284"
                           y3="8.42336"
                           yFract="0.99802844"
                           z3="6.42825"
                           zFract="0.28930018"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33053"
                           xFract="0.7500628"
                           y3="2.11227"
                           yFract="0.25026896"
                           z3="6.39511"
                           zFract="0.28780873"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33979"
                           xFract="0.75115995"
                           y3="4.20488"
                           yFract="0.49820853"
                           z3="4.24682"
                           zFract="0.19112601"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20305"
                           xFract="0.49799171"
                           y3="8.42787"
                           yFract="0.9985628"
                           z3="6.40107"
                           zFract="0.28807696"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10793"
                           xFract="0.24975474"
                           y3="4.19785"
                           yFract="0.49737559"
                           z3="4.24562"
                           zFract="0.19107201"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43053"
                           xFract="0.99887796"
                           y3="2.09541"
                           yFract="0.24827133"
                           z3="4.20442"
                           zFract="0.18921782"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00959"
                           xFract="0.00113626"
                           y3="4.21549"
                           yFract="0.49946564"
                           z3="6.42173"
                           zFract="0.28900675"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35634"
                           xFract="0.99008768"
                           y3="6.34454"
                           yFract="0.75172275"
                           z3="8.76967"
                           zFract="0.39467462"/>
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                           id="a27"
                           x3="6.39871"
                           xFract="0.758141"
                           y3="6.31813"
                           yFract="0.7485936"
                           z3="6.40341"
                           zFract="0.28818227"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41024"
                           xFract="0.99647393"
                           y3="2.0987"
                           yFract="0.24866114"
                           z3="8.69316"
                           zFract="0.39123132"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12093"
                           xFract="0.25129502"
                           y3="0.02194"
                           yFract="0.00259953"
                           z3="4.25429"
                           zFract="0.1914622"/>
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                           id="a31"
                           x3="6.34922"
                           xFract="0.75227725"
                           y3="0.01671"
                           yFract="0.00197986"
                           z3="4.26435"
                           zFract="0.19191494"/>
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                           id="a32"
                           x3="2.07835"
                           xFract="0.24625"
                           y3="4.16238"
                           yFract="0.49317299"
                           z3="8.60242"
                           zFract="0.38714761"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2449"
                           xFract="0.50295024"
                           y3="2.11615"
                           yFract="0.25072867"
                           z3="8.6161"
                           zFract="0.38776328"/>
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                           xFract="0.50274408"
                           y3="6.32142"
                           yFract="0.74898341"
                           z3="4.25746"
                           zFract="0.19160486"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1065"
                           xFract="0.24958531"
                           y3="6.30798"
                           yFract="0.747391"
                           z3="6.24296"
                           zFract="0.2809613"/>
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                           x3="4.20724"
                           xFract="0.49848815"
                           y3="4.22251"
                           yFract="0.50029739"
                           z3="6.43261"
                           zFract="0.2894964"/>
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                           xFract="0.24610782"
                           y3="2.12912"
                           yFract="0.2522654"
                           z3="6.42632"
                           zFract="0.28921332"/>
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                           id="a39"
                           x3="4.34743"
                           xFract="0.51509834"
                           y3="6.33767"
                           yFract="0.75090877"
                           z3="8.51606"
                           zFract="0.38326103"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0049"
                           xFract="0.00058057"
                           y3="6.31496"
                           yFract="0.74821801"
                           z3="4.21071"
                           zFract="0.1895009"/>
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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="8.40646"
                           xFract="0.99602607"
                           y3="2.14956"
                           yFract="0.2546872"
                           z3="6.22776"
                           zFract="0.28027723"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2475545"
                           y3="0.02262"
                           yFract="0.00268009"
                           z3="6.49504"
                           zFract="0.29230603"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00531517"
                           y3="0.06779"
                           yFract="0.00803199"
                           z3="4.25987"
                           zFract="0.19171332"/>
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                           xFract="0.00078436"
                           y3="0.12267"
                           yFract="0.01453436"
                           z3="8.52931"
                           zFract="0.38385734"/>
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                           xFract="0.2500"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.02302"
                           xFract="0.23969431"
                           y3="6.37286"
                           yFract="0.7550782"
                           z3="10.13079"
                           zFract="0.45593114"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.39021"
                           xFract="0.75713389"
                           y3="4.20076"
                           yFract="0.49772038"
                           z3="8.46385"
                           zFract="0.38091134"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36496"
                           xFract="0.75414218"
                           y3="0.03255"
                           yFract="0.00385664"
                           z3="8.47695"
                           zFract="0.3815009"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09162"
                           xFract="0.24782227"
                           y3="0.06958"
                           yFract="0.00824408"
                           z3="8.55355"
                           zFract="0.38494824"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22447"
                           xFract="0.50052962"
                           y3="2.12485"
                           yFract="0.25175948"
                           z3="4.2639"
                           zFract="0.19189469"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01606"
                           xFract="0.00190284"
                           y3="8.42333"
                           yFract="0.99802488"
                           z3="6.42833"
                           zFract="0.28930378"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3305"
                           xFract="0.75005924"
                           y3="2.11228"
                           yFract="0.25027014"
                           z3="6.39506"
                           zFract="0.28780648"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.33982"
                           xFract="0.75116351"
                           y3="4.20465"
                           yFract="0.49818128"
                           z3="4.24686"
                           zFract="0.19112781"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20305"
                           xFract="0.49799171"
                           y3="8.42798"
                           yFract="0.99857583"
                           z3="6.40106"
                           zFract="0.28807651"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10788"
                           xFract="0.24974882"
                           y3="4.19781"
                           yFract="0.49737085"
                           z3="4.24564"
                           zFract="0.19107291"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43052"
                           xFract="0.99887678"
                           y3="2.09546"
                           yFract="0.24827725"
                           z3="4.20435"
                           zFract="0.18921467"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00956"
                           xFract="0.0011327"
                           y3="4.21566"
                           yFract="0.49948578"
                           z3="6.42191"
                           zFract="0.28901485"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35639"
                           xFract="0.9900936"
                           y3="6.34445"
                           yFract="0.75171209"
                           z3="8.76982"
                           zFract="0.39468137"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39874"
                           xFract="0.75814455"
                           y3="6.31812"
                           yFract="0.74859242"
                           z3="6.40327"
                           zFract="0.28817597"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41024"
                           xFract="0.99647393"
                           y3="2.0987"
                           yFract="0.24866114"
                           z3="8.69339"
                           zFract="0.39124167"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1209"
                           xFract="0.25129147"
                           y3="0.02191"
                           yFract="0.00259597"
                           z3="4.25433"
                           zFract="0.191464"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34918"
                           xFract="0.75227251"
                           y3="0.01679"
                           yFract="0.00198934"
                           z3="4.26442"
                           zFract="0.19191809"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07818"
                           xFract="0.24622986"
                           y3="4.16232"
                           yFract="0.49316588"
                           z3="8.60238"
                           zFract="0.38714581"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24485"
                           xFract="0.50294431"
                           y3="2.11609"
                           yFract="0.25072156"
                           z3="8.61617"
                           zFract="0.38776643"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24305"
                           xFract="0.50273104"
                           y3="6.32148"
                           yFract="0.74899052"
                           z3="4.25746"
                           zFract="0.19160486"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10595"
                           xFract="0.24952014"
                           y3="6.30811"
                           yFract="0.7474064"
                           z3="6.24296"
                           zFract="0.2809613"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20731"
                           xFract="0.49849645"
                           y3="4.22244"
                           yFract="0.5002891"
                           z3="6.43262"
                           zFract="0.28949685"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07719"
                           xFract="0.24611256"
                           y3="2.12906"
                           yFract="0.25225829"
                           z3="6.42648"
                           zFract="0.28922052"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.34737"
                           xFract="0.51509123"
                           y3="6.33767"
                           yFract="0.75090877"
                           z3="8.51609"
                           zFract="0.38326238"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00495"
                           xFract="0.00058649"
                           y3="6.31498"
                           yFract="0.74822038"
                           z3="4.21083"
                           zFract="0.1895063"/>
                     <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="8.40645"
                           xFract="0.99602488"
                           y3="2.14974"
                           yFract="0.25470853"
                           z3="6.2279"
                           zFract="0.28028353"/>
                     <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="2.08942"
                           xFract="0.24756161"
                           y3="0.02248"
                           yFract="0.00266351"
                           z3="6.49511"
                           zFract="0.29230918"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04477"
                           xFract="0.0053045"
                           y3="0.06784"
                           yFract="0.00803791"
                           z3="4.25988"
                           zFract="0.19171377"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00658"
                           xFract="0.00077962"
                           y3="0.12266"
                           yFract="0.01453318"
                           z3="8.52927"
                           zFract="0.38385554"/>
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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="0.27190403"
                           y3="2.13988"
                           yFract="0.25354028"
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                           xFract="0.26822749"
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                           z3="8.65569"
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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="0.50203791"
                           y3="2.06261"
                           yFract="0.24438507"
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                           zFract="0.28441089"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
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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="0.23958531"
                           y3="6.37292"
                           yFract="0.75508531"
                           z3="10.13259"
                           zFract="0.45601215"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.39134"
                           xFract="0.75726777"
                           y3="4.20084"
                           yFract="0.49772986"
                           z3="8.46426"
                           zFract="0.38092979"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.3654"
                           xFract="0.75419431"
                           y3="0.0319"
                           yFract="0.00377962"
                           z3="8.47816"
                           zFract="0.38155536"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0912"
                           xFract="0.24777251"
                           y3="0.06914"
                           yFract="0.00819194"
                           z3="8.55429"
                           zFract="0.38498155"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2253"
                           xFract="0.50062796"
                           y3="2.12476"
                           yFract="0.25174882"
                           z3="4.26386"
                           zFract="0.19189289"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0161"
                           xFract="0.00190758"
                           y3="8.42327"
                           yFract="0.99801777"
                           z3="6.42842"
                           zFract="0.28930783"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33073"
                           xFract="0.75008649"
                           y3="2.11247"
                           yFract="0.25029265"
                           z3="6.39513"
                           zFract="0.28780963"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34007"
                           xFract="0.75119313"
                           y3="4.2044"
                           yFract="0.49815166"
                           z3="4.24688"
                           zFract="0.19112871"/>
                     <atom elementType="Mg"
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                           x3="4.2030"
                           xFract="0.49798578"
                           y3="8.42827"
                           yFract="0.99861019"
                           z3="6.4011"
                           zFract="0.28807831"/>
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                           id="a21"
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="2.10767"
                           xFract="0.24972393"
                           y3="4.19772"
                           yFract="0.49736019"
                           z3="4.24588"
                           zFract="0.19108371"/>
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                           id="a23"
                           x3="8.43074"
                           xFract="0.99890284"
                           y3="2.09598"
                           yFract="0.24833886"
                           z3="4.20424"
                           zFract="0.18920972"/>
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                           id="a24"
                           x3="0.00937"
                           xFract="0.00111019"
                           y3="4.21634"
                           yFract="0.49956635"
                           z3="6.42289"
                           zFract="0.28905896"/>
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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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                           id="a26"
                           x3="8.35647"
                           xFract="0.99010308"
                           y3="6.34379"
                           yFract="0.75163389"
                           z3="8.77068"
                           zFract="0.39472007"/>
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                           id="a27"
                           x3="6.39879"
                           xFract="0.75815047"
                           y3="6.31845"
                           yFract="0.74863152"
                           z3="6.40299"
                           zFract="0.28816337"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40996"
                           xFract="0.99644076"
                           y3="2.0986"
                           yFract="0.24864929"
                           z3="8.69438"
                           zFract="0.39128623"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12072"
                           xFract="0.25127014"
                           y3="0.02217"
                           yFract="0.00262678"
                           z3="4.25441"
                           zFract="0.1914676"/>
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                           id="a31"
                           x3="6.34889"
                           xFract="0.75223815"
                           y3="0.0167"
                           yFract="0.00197867"
                           z3="4.2650"
                           zFract="0.19194419"/>
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                           x3="2.07738"
                           xFract="0.24613507"
                           y3="4.16206"
                           yFract="0.49313507"
                           z3="8.60208"
                           zFract="0.38713231"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.24504"
                           xFract="0.50296682"
                           y3="2.11588"
                           yFract="0.25069668"
                           z3="8.61669"
                           zFract="0.38778983"/>
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                           x3="4.24261"
                           xFract="0.50267891"
                           y3="6.32133"
                           yFract="0.74897275"
                           z3="4.25738"
                           zFract="0.19160126"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10531"
                           xFract="0.24944431"
                           y3="6.30884"
                           yFract="0.74749289"
                           z3="6.2433"
                           zFract="0.2809766"/>
                     <atom elementType="Zn"
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                           x3="4.20756"
                           xFract="0.49852607"
                           y3="4.22227"
                           yFract="0.50026896"
                           z3="6.43273"
                           zFract="0.2895018"/>
                     <atom elementType="Zn"
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                           xFract="0.24615047"
                           y3="2.12866"
                           yFract="0.2522109"
                           z3="6.4275"
                           zFract="0.28926643"/>
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                           xFract="0.51501777"
                           y3="6.33759"
                           yFract="0.75089929"
                           z3="8.51636"
                           zFract="0.38327453"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.0055"
                           xFract="0.00065166"
                           y3="6.31464"
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                     <bond atomRefs2="a17 a60" order="S"/>
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                     <bond atomRefs2="a21 a52" order="S"/>
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                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
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                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
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                     <bond atomRefs2="a36 a65" order="S"/>
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                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.01657"
                           xFract="0.23893009"
                           y3="6.37328"
                           yFract="0.75512796"
                           z3="10.14334"
                           zFract="0.45649595"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.39815"
                           xFract="0.75807464"
                           y3="4.20134"
                           yFract="0.4977891"
                           z3="8.46671"
                           zFract="0.38104005"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36804"
                           xFract="0.75450711"
                           y3="0.02802"
                           yFract="0.00331991"
                           z3="8.48544"
                           zFract="0.38188299"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08862"
                           xFract="0.24746682"
                           y3="0.06649"
                           yFract="0.00787796"
                           z3="8.55874"
                           zFract="0.38518182"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23025"
                           xFract="0.50121445"
                           y3="2.12419"
                           yFract="0.25168128"
                           z3="4.26359"
                           zFract="0.19188074"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01638"
                           xFract="0.00194076"
                           y3="8.4229"
                           yFract="0.99797393"
                           z3="6.42897"
                           zFract="0.28933258"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33206"
                           xFract="0.75024408"
                           y3="2.11364"
                           yFract="0.25043128"
                           z3="6.39556"
                           zFract="0.28782898"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34157"
                           xFract="0.75137085"
                           y3="4.20291"
                           yFract="0.49797512"
                           z3="4.2470"
                           zFract="0.19113411"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20274"
                           xFract="0.49795498"
                           y3="8.43003"
                           yFract="0.99881872"
                           z3="6.40137"
                           zFract="0.28809046"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10643"
                           xFract="0.24957701"
                           y3="4.19718"
                           yFract="0.49729621"
                           z3="4.24729"
                           zFract="0.19114716"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.4321"
                           xFract="0.99906398"
                           y3="2.09911"
                           yFract="0.24870972"
                           z3="4.2036"
                           zFract="0.18918092"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00824"
                           xFract="0.0009763"
                           y3="4.22042"
                           yFract="0.50004976"
                           z3="6.42881"
                           zFract="0.28932538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35699"
                           xFract="0.99016469"
                           y3="6.33981"
                           yFract="0.75116232"
                           z3="8.77586"
                           zFract="0.3949532"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39913"
                           xFract="0.75819076"
                           y3="6.32046"
                           yFract="0.74886967"
                           z3="6.4013"
                           zFract="0.28808731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40828"
                           xFract="0.99624171"
                           y3="2.09802"
                           yFract="0.24858057"
                           z3="8.70035"
                           zFract="0.39155491"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11965"
                           xFract="0.25114336"
                           y3="0.02377"
                           yFract="0.00281635"
                           z3="4.25486"
                           zFract="0.19148785"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3471"
                           xFract="0.75202607"
                           y3="0.01615"
                           yFract="0.00191351"
                           z3="4.26847"
                           zFract="0.19210036"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.07257"
                           xFract="0.24556517"
                           y3="4.16049"
                           yFract="0.49294905"
                           z3="8.60024"
                           zFract="0.3870495"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24617"
                           xFract="0.50310071"
                           y3="2.11461"
                           yFract="0.25054621"
                           z3="8.61979"
                           zFract="0.38792934"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23995"
                           xFract="0.50236374"
                           y3="6.32045"
                           yFract="0.74886848"
                           z3="4.25688"
                           zFract="0.19157876"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10145"
                           xFract="0.24898697"
                           y3="6.3132"
                           yFract="0.74800948"
                           z3="6.2453"
                           zFract="0.28106661"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20908"
                           xFract="0.49870616"
                           y3="4.22123"
                           yFract="0.50014573"
                           z3="6.4334"
                           zFract="0.28953195"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07942"
                           xFract="0.24637678"
                           y3="2.12622"
                           yFract="0.2519218"
                           z3="6.43361"
                           zFract="0.2895414"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.34305"
                           xFract="0.51457938"
                           y3="6.33716"
                           yFract="0.75084834"
                           z3="8.51795"
                           zFract="0.38334608"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00875"
                           xFract="0.00103673"
                           y3="6.31255"
                           yFract="0.74793246"
                           z3="4.21308"
                           zFract="0.18960756"/>
                     <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="8.40743"
                           xFract="0.996141"
                           y3="2.15646"
                           yFract="0.25550474"
                           z3="6.23048"
                           zFract="0.28039964"/>
                     <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="2.09019"
                           xFract="0.24765284"
                           y3="0.02093"
                           yFract="0.00247986"
                           z3="6.49698"
                           zFract="0.29239334"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.04097"
                           xFract="0.00485427"
                           y3="0.07008"
                           yFract="0.00830332"
                           z3="4.26104"
                           zFract="0.19176598"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.0070"
                           xFract="0.00082938"
                           y3="0.12217"
                           yFract="0.01447512"
                           z3="8.52787"
                           zFract="0.38379253"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27196801"
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                           yFract="0.25337796"
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                           zFract="0.19028803"/>
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                           xFract="0.26853673"
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                           yFract="0.24738744"
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                           zFract="0.38956526"/>
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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="0.50278199"
                           y3="2.06496"
                           yFract="0.24466351"
                           z3="6.31743"
                           zFract="0.28431278"/>
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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="0.75205569"
                           y3="0.01728"
                           yFract="0.00204739"
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                           zFract="0.28900495"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49759005"
                           y3="0.02906"
                           yFract="0.00344313"
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                           zFract="0.19163546"/>
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                           xFract="0.49789573"
                           y3="8.31886"
                           yFract="0.98564692"
                           z3="8.55045"
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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="6.14668"
                           xFract="0.72827962"
                           y3="2.14898"
                           yFract="0.25461848"
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                           x3="6.21347"
                           xFract="0.73619313"
                           y3="2.10769"
                           yFract="0.2497263"
                           z3="8.51763"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
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                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           xFract="0.01629028"
                           y3="6.28401"
                           yFract="0.74455095"
                           z3="6.28496"
                           zFract="0.28285149"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
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                     <atom elementType="O"
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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.44">
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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="0.23805687"
                           y3="6.37375"
                           yFract="0.75518365"
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                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.75915047"
                           y3="4.20201"
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                           y3="0.02284"
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                           y3="0.06296"
                           yFract="0.00745972"
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                           xFract="0.7500"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0000"
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                           yFract="0.0000"
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                           xFract="0.0000"
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                           y3="2.12343"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           y3="2.1100"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           y3="2.11519"
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                           z3="6.39614"
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           xFract="0.751609"
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                           yFract="0.49773934"
                           z3="4.24716"
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                           y3="8.43237"
                           yFract="0.99909597"
                           z3="6.40173"
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                           y3="4.2200"
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                           y3="2.10328"
                           yFract="0.24920379"
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                           yFract="0.5006955"
                           z3="6.4367"
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                           y3="6.33451"
                           yFract="0.75053436"
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                           xFract="0.75824408"
                           y3="6.32314"
                           yFract="0.7491872"
                           z3="6.39905"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99597512"
                           y3="2.09725"
                           yFract="0.24848934"
                           z3="8.70831"
                           zFract="0.39191314"/>
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                           xFract="0.25097393"
                           y3="0.02589"
                           yFract="0.00306754"
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                           xFract="0.75174289"
                           y3="0.01542"
                           yFract="0.00182701"
                           z3="4.27311"
                           zFract="0.19230918"/>
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                           xFract="0.2448045"
                           y3="4.1584"
                           yFract="0.49270142"
                           z3="8.59778"
                           zFract="0.38693879"/>
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                           xFract="0.7500"
                           y3="4.2200"
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                     <bond atomRefs2="a37 a75" order="S"/>
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                     <bond atomRefs2="a37 a53" order="S"/>
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                     <bond atomRefs2="a38 a65" order="S"/>
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                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
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                     <bond atomRefs2="a40 a79" order="S"/>
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                     <bond atomRefs2="a41 a67" 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.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.01343"
                           xFract="0.23855806"
                           y3="6.37338"
                           yFract="0.75513981"
                           z3="10.14827"
                           zFract="0.45671782"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.40179"
                           xFract="0.75850592"
                           y3="4.20155"
                           yFract="0.49781398"
                           z3="8.46817"
                           zFract="0.38110576"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36929"
                           xFract="0.75465521"
                           y3="0.02619"
                           yFract="0.00310308"
                           z3="8.48903"
                           zFract="0.38204455"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08737"
                           xFract="0.24731872"
                           y3="0.06498"
                           yFract="0.00769905"
                           z3="8.56128"
                           zFract="0.38529613"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23187"
                           xFract="0.5014064"
                           y3="2.12399"
                           yFract="0.25165758"
                           z3="4.26336"
                           zFract="0.19187039"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01635"
                           xFract="0.0019372"
                           y3="8.4229"
                           yFract="0.99797393"
                           z3="6.42948"
                           zFract="0.28935554"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33293"
                           xFract="0.75034716"
                           y3="2.11411"
                           yFract="0.25048697"
                           z3="6.39606"
                           zFract="0.28785149"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34248"
                           xFract="0.75147867"
                           y3="4.20234"
                           yFract="0.49790758"
                           z3="4.24701"
                           zFract="0.19113456"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20278"
                           xFract="0.49795972"
                           y3="8.43069"
                           yFract="0.99889692"
                           z3="6.4017"
                           zFract="0.28810531"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10588"
                           xFract="0.24951185"
                           y3="4.19684"
                           yFract="0.49725592"
                           z3="4.2480"
                           zFract="0.19117912"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.4328"
                           xFract="0.99914692"
                           y3="2.1007"
                           yFract="0.2488981"
                           z3="4.20351"
                           zFract="0.18917687"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0078"
                           xFract="0.00092417"
                           y3="4.22253"
                           yFract="0.50029976"
                           z3="6.43203"
                           zFract="0.2894703"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35717"
                           xFract="0.99018602"
                           y3="6.33769"
                           yFract="0.75091114"
                           z3="8.7789"
                           zFract="0.39509001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39923"
                           xFract="0.75820261"
                           y3="6.32166"
                           yFract="0.74901185"
                           z3="6.40089"
                           zFract="0.28806886"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40742"
                           xFract="0.99613981"
                           y3="2.09769"
                           yFract="0.24854147"
                           z3="8.7039"
                           zFract="0.39171467"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11919"
                           xFract="0.25108886"
                           y3="0.02454"
                           yFract="0.00290758"
                           z3="4.25507"
                           zFract="0.1914973"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.3463"
                           xFract="0.75193128"
                           y3="0.01603"
                           yFract="0.00189929"
                           z3="4.27016"
                           zFract="0.19217642"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06995"
                           xFract="0.24525474"
                           y3="4.15977"
                           yFract="0.49286374"
                           z3="8.59969"
                           zFract="0.38702475"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24675"
                           xFract="0.50316943"
                           y3="2.1139"
                           yFract="0.25046209"
                           z3="8.62157"
                           zFract="0.38800945"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23878"
                           xFract="0.50222512"
                           y3="6.32015"
                           yFract="0.74883294"
                           z3="4.25683"
                           zFract="0.19157651"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1005"
                           xFract="0.24887441"
                           y3="6.31547"
                           yFract="0.74827844"
                           z3="6.24638"
                           zFract="0.28111521"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20953"
                           xFract="0.49875948"
                           y3="4.22088"
                           yFract="0.50010427"
                           z3="6.43391"
                           zFract="0.28955491"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08036"
                           xFract="0.24648815"
                           y3="2.12512"
                           yFract="0.25179147"
                           z3="6.43673"
                           zFract="0.28968182"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.34117"
                           xFract="0.51435664"
                           y3="6.33693"
                           yFract="0.75082109"
                           z3="8.51876"
                           zFract="0.38338254"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01021"
                           xFract="0.00120972"
                           y3="6.31163"
                           yFract="0.74782346"
                           z3="4.21407"
                           zFract="0.18965212"/>
                     <atom elementType="O"
                           id="a42"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a43"
                           x3="8.40799"
                           xFract="0.99620735"
                           y3="2.1597"
                           yFract="0.25588863"
                           z3="6.23172"
                           zFract="0.28045545"/>
                     <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="2.09062"
                           xFract="0.24770379"
                           y3="0.02041"
                           yFract="0.00241825"
                           z3="6.49804"
                           zFract="0.29244104"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.03921"
                           xFract="0.00464573"
                           y3="0.07106"
                           yFract="0.00841943"
                           z3="4.2617"
                           zFract="0.19179568"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00703"
                           xFract="0.00083294"
                           y3="0.1220"
                           yFract="0.01445498"
                           z3="8.52729"
                           zFract="0.38376643"/>
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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="0.27204502"
                           y3="2.13777"
                           yFract="0.25329028"
                           z3="4.22775"
                           zFract="0.19026778"/>
                     <atom elementType="O"
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                           x3="2.26782"
                           xFract="0.26869905"
                           y3="2.08773"
                           yFract="0.24736137"
                           z3="8.65616"
                           zFract="0.38956616"/>
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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="4.24607"
                           xFract="0.50308886"
                           y3="2.06635"
                           yFract="0.2448282"
                           z3="6.31651"
                           zFract="0.28427138"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a55"
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                           xFract="0.75205924"
                           y3="0.01875"
                           yFract="0.00222156"
                           z3="6.42436"
                           zFract="0.28912511"/>
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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="4.20101"
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                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.00412"
                           xFract="0.23745498"
                           y3="6.37307"
                           yFract="0.75510308"
                           z3="10.15585"
                           zFract="0.45705896"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.41116"
                           xFract="0.75961611"
                           y3="4.20163"
                           yFract="0.49782346"
                           z3="8.47287"
                           zFract="0.38131728"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37143"
                           xFract="0.75490877"
                           y3="0.02302"
                           yFract="0.00272749"
                           z3="8.49642"
                           zFract="0.38237714"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08488"
                           xFract="0.2470237"
                           y3="0.06044"
                           yFract="0.00716114"
                           z3="8.56886"
                           zFract="0.38563726"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22949"
                           xFract="0.50112441"
                           y3="2.12411"
                           yFract="0.2516718"
                           z3="4.26226"
                           zFract="0.19182088"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01512"
                           xFract="0.00179147"
                           y3="8.42413"
                           yFract="0.99811967"
                           z3="6.43222"
                           zFract="0.28947885"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33619"
                           xFract="0.75073341"
                           y3="2.11435"
                           yFract="0.2505154"
                           z3="6.39899"
                           zFract="0.28798335"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34551"
                           xFract="0.75183768"
                           y3="4.20231"
                           yFract="0.49790403"
                           z3="4.24674"
                           zFract="0.19112241"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2040"
                           xFract="0.49810427"
                           y3="8.43065"
                           yFract="0.99889218"
                           z3="6.40374"
                           zFract="0.28819712"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10512"
                           xFract="0.2494218"
                           y3="4.19566"
                           yFract="0.49711611"
                           z3="4.24962"
                           zFract="0.19125203"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43449"
                           xFract="0.99934716"
                           y3="2.10423"
                           yFract="0.24931635"
                           z3="4.20489"
                           zFract="0.18923897"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00777"
                           xFract="0.00092062"
                           y3="4.22748"
                           yFract="0.50088626"
                           z3="6.44078"
                           zFract="0.28986409"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.3571"
                           xFract="0.99017773"
                           y3="6.33219"
                           yFract="0.75025948"
                           z3="8.78847"
                           zFract="0.3955207"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39899"
                           xFract="0.75817417"
                           y3="6.32553"
                           yFract="0.74947038"
                           z3="6.40293"
                           zFract="0.28816067"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40546"
                           xFract="0.99590758"
                           y3="2.09663"
                           yFract="0.24841588"
                           z3="8.7154"
                           zFract="0.39223222"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11873"
                           xFract="0.25103436"
                           y3="0.02609"
                           yFract="0.00309123"
                           z3="4.25549"
                           zFract="0.1915162"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34525"
                           xFract="0.75180687"
                           y3="0.01684"
                           yFract="0.00199526"
                           z3="4.27347"
                           zFract="0.19232538"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06283"
                           xFract="0.24441114"
                           y3="4.15869"
                           yFract="0.49273578"
                           z3="8.6011"
                           zFract="0.38708821"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2481"
                           xFract="0.50332938"
                           y3="2.11186"
                           yFract="0.25022038"
                           z3="8.62701"
                           zFract="0.38825428"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23732"
                           xFract="0.50205213"
                           y3="6.3205"
                           yFract="0.74887441"
                           z3="4.25806"
                           zFract="0.19163186"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10512"
                           xFract="0.2494218"
                           y3="6.32096"
                           yFract="0.74892891"
                           z3="6.24922"
                           zFract="0.28124302"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20841"
                           xFract="0.49862678"
                           y3="4.22136"
                           yFract="0.50016114"
                           z3="6.43623"
                           zFract="0.28965932"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08234"
                           xFract="0.24672275"
                           y3="2.12358"
                           yFract="0.251609"
                           z3="6.44393"
                           zFract="0.29000585"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.33693"
                           xFract="0.51385427"
                           y3="6.33636"
                           yFract="0.75075355"
                           z3="8.52062"
                           zFract="0.38346625"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01221"
                           xFract="0.00144668"
                           y3="6.31048"
                           yFract="0.7476872"
                           z3="4.2163"
                           zFract="0.18975248"/>
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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="8.41012"
                           xFract="0.99645972"
                           y3="2.16913"
                           yFract="0.25700592"
                           z3="6.23527"
                           zFract="0.28061521"/>
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                           id="a44"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.09224"
                           xFract="0.24789573"
                           y3="0.02033"
                           yFract="0.00240877"
                           z3="6.50202"
                           zFract="0.29262016"/>
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00408531"
                           y3="0.07332"
                           yFract="0.0086872"
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                           zFract="0.19190639"/>
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                           xFract="0.00072749"
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                           yFract="0.01443957"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.23797749"
                           y3="6.37321"
                           yFract="0.75511967"
                           z3="10.15226"
                           zFract="0.45689739"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.40672"
                           xFract="0.75909005"
                           y3="4.20159"
                           yFract="0.49781872"
                           z3="8.47064"
                           zFract="0.38121692"/>
                     <atom elementType="Ni"
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.37041"
                           xFract="0.75478791"
                           y3="0.02452"
                           yFract="0.00290521"
                           z3="8.49292"
                           zFract="0.38221962"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08606"
                           xFract="0.24716351"
                           y3="0.06259"
                           yFract="0.00741588"
                           z3="8.56527"
                           zFract="0.3854757"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23062"
                           xFract="0.50125829"
                           y3="2.12405"
                           yFract="0.25166469"
                           z3="4.26279"
                           zFract="0.19184473"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0157"
                           xFract="0.00186019"
                           y3="8.42355"
                           yFract="0.99805095"
                           z3="6.43092"
                           zFract="0.28942034"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33464"
                           xFract="0.75054976"
                           y3="2.11423"
                           yFract="0.25050118"
                           z3="6.3976"
                           zFract="0.28792079"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34407"
                           xFract="0.75166706"
                           y3="4.20232"
                           yFract="0.49790521"
                           z3="4.24687"
                           zFract="0.19112826"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20342"
                           xFract="0.49803555"
                           y3="8.43067"
                           yFract="0.99889455"
                           z3="6.40277"
                           zFract="0.28815347"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10548"
                           xFract="0.24946445"
                           y3="4.19622"
                           yFract="0.49718246"
                           z3="4.24886"
                           zFract="0.19121782"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43369"
                           xFract="0.99925237"
                           y3="2.10255"
                           yFract="0.2491173"
                           z3="4.20424"
                           zFract="0.18920972"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00779"
                           xFract="0.00092299"
                           y3="4.22514"
                           yFract="0.500609"
                           z3="6.43663"
                           zFract="0.28967732"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="8.35713"
                           xFract="0.99018128"
                           y3="6.3348"
                           yFract="0.75056872"
                           z3="8.78393"
                           zFract="0.39531638"/>
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                           id="a27"
                           x3="6.39911"
                           xFract="0.75818839"
                           y3="6.3237"
                           yFract="0.74925355"
                           z3="6.40196"
                           zFract="0.28811701"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40639"
                           xFract="0.99601777"
                           y3="2.09713"
                           yFract="0.24847512"
                           z3="8.70995"
                           zFract="0.39198695"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11895"
                           xFract="0.25106043"
                           y3="0.02535"
                           yFract="0.00300355"
                           z3="4.2553"
                           zFract="0.19150765"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34575"
                           xFract="0.75186611"
                           y3="0.01646"
                           yFract="0.00195024"
                           z3="4.2719"
                           zFract="0.19225473"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0662"
                           xFract="0.24481043"
                           y3="4.1592"
                           yFract="0.49279621"
                           z3="8.60043"
                           zFract="0.38705806"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.24746"
                           xFract="0.50325355"
                           y3="2.11282"
                           yFract="0.25033412"
                           z3="8.62443"
                           zFract="0.38813816"/>
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                           id="a35"
                           x3="4.23801"
                           xFract="0.50213389"
                           y3="6.32034"
                           yFract="0.74885545"
                           z3="4.25747"
                           zFract="0.19160531"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10293"
                           xFract="0.24916232"
                           y3="6.31836"
                           yFract="0.74862085"
                           z3="6.24788"
                           zFract="0.28118272"/>
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                           x3="4.20894"
                           xFract="0.49868957"
                           y3="4.22113"
                           yFract="0.50013389"
                           z3="6.43513"
                           zFract="0.28960981"/>
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                           x3="2.0814"
                           xFract="0.24661137"
                           y3="2.12431"
                           yFract="0.2516955"
                           z3="6.44052"
                           zFract="0.28985239"/>
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                           xFract="0.51409242"
                           y3="6.33663"
                           yFract="0.75078555"
                           z3="8.51974"
                           zFract="0.38342664"/>
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                           id="a40"
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.01127"
                           xFract="0.00133531"
                           y3="6.31102"
                           yFract="0.74775118"
                           z3="4.21524"
                           zFract="0.18970477"/>
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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="8.40911"
                           xFract="0.99634005"
                           y3="2.16467"
                           yFract="0.25647749"
                           z3="6.23359"
                           zFract="0.2805396"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.2478045"
                           y3="0.02037"
                           yFract="0.00241351"
                           z3="6.50013"
                           zFract="0.2925351"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00435071"
                           y3="0.07225"
                           yFract="0.00856043"
                           z3="4.26299"
                           zFract="0.19185374"/>
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                           xFract="0.00077844"
                           y3="0.12193"
                           yFract="0.01444668"
                           z3="8.52673"
                           zFract="0.38374122"/>
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                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a71" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="2.00666"
                           xFract="0.23775592"
                           y3="6.37321"
                           yFract="0.75511967"
                           z3="10.15618"
                           zFract="0.45707381"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.40884"
                           xFract="0.75934123"
                           y3="4.20158"
                           yFract="0.49781754"
                           z3="8.47183"
                           zFract="0.38127048"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37078"
                           xFract="0.75483175"
                           y3="0.02396"
                           yFract="0.00283886"
                           z3="8.49437"
                           zFract="0.38228488"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0856"
                           xFract="0.247109"
                           y3="0.06154"
                           yFract="0.00729147"
                           z3="8.56707"
                           zFract="0.38555671"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22994"
                           xFract="0.50117773"
                           y3="2.12413"
                           yFract="0.25167417"
                           z3="4.26254"
                           zFract="0.19183348"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0154"
                           xFract="0.00182464"
                           y3="8.42393"
                           yFract="0.99809597"
                           z3="6.43167"
                           zFract="0.2894541"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33547"
                           xFract="0.7506481"
                           y3="2.11426"
                           yFract="0.25050474"
                           z3="6.39841"
                           zFract="0.28795725"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34483"
                           xFract="0.75175711"
                           y3="4.20248"
                           yFract="0.49792417"
                           z3="4.24678"
                           zFract="0.19112421"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20382"
                           xFract="0.49808294"
                           y3="8.43056"
                           yFract="0.99888152"
                           z3="6.40337"
                           zFract="0.28818047"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10535"
                           xFract="0.24944905"
                           y3="4.19598"
                           yFract="0.49715403"
                           z3="4.24917"
                           zFract="0.19123177"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43405"
                           xFract="0.99929502"
                           y3="2.1033"
                           yFract="0.24920616"
                           z3="4.20475"
                           zFract="0.18923267"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00788"
                           xFract="0.00093365"
                           y3="4.22619"
                           yFract="0.50073341"
                           z3="6.43861"
                           zFract="0.28976643"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35709"
                           xFract="0.99017654"
                           y3="6.33357"
                           yFract="0.75042299"
                           z3="8.7863"
                           zFract="0.39542304"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39902"
                           xFract="0.75817773"
                           y3="6.32464"
                           yFract="0.74936493"
                           z3="6.40279"
                           zFract="0.28815437"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40598"
                           xFract="0.99596919"
                           y3="2.09688"
                           yFract="0.2484455"
                           z3="8.71279"
                           zFract="0.39211476"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11891"
                           xFract="0.25105569"
                           y3="0.02565"
                           yFract="0.0030391"
                           z3="4.25537"
                           zFract="0.1915108"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34563"
                           xFract="0.7518519"
                           y3="0.01674"
                           yFract="0.00198341"
                           z3="4.27252"
                           zFract="0.19228263"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06455"
                           xFract="0.24461493"
                           y3="4.15905"
                           yFract="0.49277844"
                           z3="8.60113"
                           zFract="0.38708956"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2478"
                           xFract="0.50329384"
                           y3="2.11236"
                           yFract="0.25027962"
                           z3="8.62572"
                           zFract="0.38819622"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23793"
                           xFract="0.50212441"
                           y3="6.32049"
                           yFract="0.74887322"
                           z3="4.2578"
                           zFract="0.19162016"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10432"
                           xFract="0.24932701"
                           y3="6.31957"
                           yFract="0.74876422"
                           z3="6.24847"
                           zFract="0.28120927"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20856"
                           xFract="0.49864455"
                           y3="4.22131"
                           yFract="0.50015521"
                           z3="6.43575"
                           zFract="0.28963771"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08179"
                           xFract="0.24665758"
                           y3="2.12405"
                           yFract="0.25166469"
                           z3="6.44205"
                           zFract="0.28992124"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.33807"
                           xFract="0.51398934"
                           y3="6.33649"
                           yFract="0.75076896"
                           z3="8.52021"
                           zFract="0.38344779"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01156"
                           xFract="0.00136967"
                           y3="6.31085"
                           yFract="0.74773104"
                           z3="4.21574"
                           zFract="0.18972727"/>
                     <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="8.40967"
                           xFract="0.9964064"
                           y3="2.16682"
                           yFract="0.25673223"
                           z3="6.23441"
                           zFract="0.28057651"/>
                     <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="2.09184"
                           xFract="0.24784834"
                           y3="0.02051"
                           yFract="0.00243009"
                           z3="6.50115"
                           zFract="0.29258101"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.03569"
                           xFract="0.00422867"
                           y3="0.07273"
                           yFract="0.0086173"
                           z3="4.26365"
                           zFract="0.19188344"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00628"
                           xFract="0.00074408"
                           y3="0.12196"
                           yFract="0.01445024"
                           z3="8.52657"
                           zFract="0.38373402"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27242891"
                           y3="2.13572"
                           yFract="0.25304739"
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                           zFract="0.19028488"/>
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                           xFract="0.26912441"
                           y3="2.0861"
                           yFract="0.24716825"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.50349171"
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                           xFract="0.7500"
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                           xFract="0.2500"
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                           xFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.52">
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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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                           x3="2.00386"
                           xFract="0.23742417"
                           y3="6.37321"
                           yFract="0.75511967"
                           z3="10.16205"
                           zFract="0.45733798"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.41201"
                           xFract="0.75971682"
                           y3="4.20156"
                           yFract="0.49781517"
                           z3="8.47361"
                           zFract="0.38135059"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37132"
                           xFract="0.75489573"
                           y3="0.02312"
                           yFract="0.00273934"
                           z3="8.49654"
                           zFract="0.38238254"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08492"
                           xFract="0.24702844"
                           y3="0.05997"
                           yFract="0.00710545"
                           z3="8.56976"
                           zFract="0.38567777"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22891"
                           xFract="0.50105569"
                           y3="2.12425"
                           yFract="0.25168839"
                           z3="4.26218"
                           zFract="0.19181728"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01493"
                           xFract="0.00176896"
                           y3="8.42449"
                           yFract="0.99816232"
                           z3="6.43278"
                           zFract="0.28950405"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.33672"
                           xFract="0.75079621"
                           y3="2.11429"
                           yFract="0.25050829"
                           z3="6.39962"
                           zFract="0.2880117"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.34596"
                           xFract="0.751891"
                           y3="4.20272"
                           yFract="0.49795261"
                           z3="4.24665"
                           zFract="0.19111836"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20442"
                           xFract="0.49815403"
                           y3="8.43039"
                           yFract="0.99886137"
                           z3="6.40425"
                           zFract="0.28822007"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="2.10517"
                           xFract="0.24942773"
                           y3="4.19562"
                           yFract="0.49711137"
                           z3="4.24965"
                           zFract="0.19125338"/>
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                           id="a23"
                           x3="8.4346"
                           xFract="0.99936019"
                           y3="2.10441"
                           yFract="0.24933768"
                           z3="4.20553"
                           zFract="0.18926778"/>
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                           id="a24"
                           x3="0.00803"
                           xFract="0.00095142"
                           y3="4.22778"
                           yFract="0.5009218"
                           z3="6.44158"
                           zFract="0.28990009"/>
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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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                           id="a26"
                           x3="8.35703"
                           xFract="0.99016943"
                           y3="6.33174"
                           yFract="0.75020616"
                           z3="8.78985"
                           zFract="0.39558281"/>
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                           id="a27"
                           x3="6.3989"
                           xFract="0.75816351"
                           y3="6.32606"
                           yFract="0.74953318"
                           z3="6.40404"
                           zFract="0.28821062"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40536"
                           xFract="0.99589573"
                           y3="2.0965"
                           yFract="0.24840047"
                           z3="8.71705"
                           zFract="0.39230648"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11886"
                           xFract="0.25104976"
                           y3="0.0261"
                           yFract="0.00309242"
                           z3="4.25549"
                           zFract="0.1915162"/>
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                           id="a31"
                           x3="6.34545"
                           xFract="0.75183057"
                           y3="0.01716"
                           yFract="0.00203318"
                           z3="4.27344"
                           zFract="0.19232403"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.06208"
                           xFract="0.24432227"
                           y3="4.15881"
                           yFract="0.49275"
                           z3="8.60217"
                           zFract="0.38713636"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
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                           x3="4.24831"
                           xFract="0.50335427"
                           y3="2.11167"
                           yFract="0.25019787"
                           z3="8.62766"
                           zFract="0.38828353"/>
                     <atom elementType="Zn"
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                           xFract="0.502109"
                           y3="6.32072"
                           yFract="0.74890047"
                           z3="4.25829"
                           zFract="0.19164221"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10641"
                           xFract="0.24957464"
                           y3="6.32137"
                           yFract="0.74897749"
                           z3="6.24936"
                           zFract="0.28124932"/>
                     <atom elementType="Zn"
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                           x3="4.20799"
                           xFract="0.49857701"
                           y3="4.22158"
                           yFract="0.5001872"
                           z3="6.43667"
                           zFract="0.28967912"/>
                     <atom elementType="Zn"
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                           x3="2.08237"
                           xFract="0.2467263"
                           y3="2.12367"
                           yFract="0.25161967"
                           z3="6.44433"
                           zFract="0.29002385"/>
                     <atom elementType="Zn"
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                           x3="4.33677"
                           xFract="0.51383531"
                           y3="6.33628"
                           yFract="0.75074408"
                           z3="8.52093"
                           zFract="0.3834802"/>
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                     <bond atomRefs2="a17 a61" order="S"/>
                     <bond atomRefs2="a17 a53" order="S"/>
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                     <bond atomRefs2="a21 a52" order="S"/>
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                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
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                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
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                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
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                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="1.98703"
                           xFract="0.23543009"
                           y3="6.37319"
                           yFract="0.7551173"
                           z3="10.19729"
                           zFract="0.45892394"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.43107"
                           xFract="0.76197512"
                           y3="4.20144"
                           yFract="0.49780095"
                           z3="8.4843"
                           zFract="0.38183168"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37457"
                           xFract="0.75528081"
                           y3="0.01808"
                           yFract="0.00214218"
                           z3="8.50958"
                           zFract="0.3829694"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08085"
                           xFract="0.24654621"
                           y3="0.05055"
                           yFract="0.00598934"
                           z3="8.58592"
                           zFract="0.38640504"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22273"
                           xFract="0.50032346"
                           y3="2.12495"
                           yFract="0.25177133"
                           z3="4.2600"
                           zFract="0.19171917"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01216"
                           xFract="0.00144076"
                           y3="8.4279"
                           yFract="0.99856635"
                           z3="6.43947"
                           zFract="0.28980513"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34418"
                           xFract="0.75168009"
                           y3="2.11448"
                           yFract="0.25053081"
                           z3="6.4069"
                           zFract="0.28833933"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35274"
                           xFract="0.75269431"
                           y3="4.20413"
                           yFract="0.49811967"
                           z3="4.24586"
                           zFract="0.19108281"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20803"
                           xFract="0.49858175"
                           y3="8.42938"
                           yFract="0.99874171"
                           z3="6.40958"
                           zFract="0.28845995"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10405"
                           xFract="0.24929502"
                           y3="4.19346"
                           yFract="0.49685545"
                           z3="4.25251"
                           zFract="0.19138209"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43786"
                           xFract="0.99974645"
                           y3="2.11112"
                           yFract="0.2501327"
                           z3="4.21018"
                           zFract="0.18947705"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0089"
                           xFract="0.0010545"
                           y3="4.23731"
                           yFract="0.50205095"
                           z3="6.4594"
                           zFract="0.29070207"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35667"
                           xFract="0.99012678"
                           y3="6.32075"
                           yFract="0.74890403"
                           z3="8.81114"
                           zFract="0.39654095"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39813"
                           xFract="0.75807227"
                           y3="6.33456"
                           yFract="0.75054028"
                           z3="6.41155"
                           zFract="0.2885486"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40167"
                           xFract="0.99545853"
                           y3="2.09424"
                           yFract="0.2481327"
                           z3="8.74263"
                           zFract="0.3934577"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11857"
                           xFract="0.2510154"
                           y3="0.02879"
                           yFract="0.00341114"
                           z3="4.25619"
                           zFract="0.1915477"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34435"
                           xFract="0.75170024"
                           y3="0.01968"
                           yFract="0.00233175"
                           z3="4.27896"
                           zFract="0.19257246"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.04723"
                           xFract="0.2425628"
                           y3="4.15741"
                           yFract="0.49258412"
                           z3="8.60842"
                           zFract="0.38741764"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25137"
                           xFract="0.50371682"
                           y3="2.10753"
                           yFract="0.24970735"
                           z3="8.63926"
                           zFract="0.38880558"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.23701"
                           xFract="0.5020154"
                           y3="6.32209"
                           yFract="0.7490628"
                           z3="4.26122"
                           zFract="0.19177408"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.11894"
                           xFract="0.25105924"
                           y3="6.33222"
                           yFract="0.75026303"
                           z3="6.2547"
                           zFract="0.28148965"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20455"
                           xFract="0.49816943"
                           y3="4.22319"
                           yFract="0.50037796"
                           z3="6.44219"
                           zFract="0.28992754"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08586"
                           xFract="0.24713981"
                           y3="2.12135"
                           yFract="0.25134479"
                           z3="6.45805"
                           zFract="0.29064131"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.32898"
                           xFract="0.51291232"
                           y3="6.33503"
                           yFract="0.75059597"
                           z3="8.52523"
                           zFract="0.38367372"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01462"
                           xFract="0.00173223"
                           y3="6.30907"
                           yFract="0.74752014"
                           z3="4.22091"
                           zFract="0.18995995"/>
                     <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="8.4156"
                           xFract="0.997109"
                           y3="2.18948"
                           yFract="0.25941706"
                           z3="6.24306"
                           zFract="0.2809658"/>
                     <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="2.09571"
                           xFract="0.24830687"
                           y3="0.0220"
                           yFract="0.00260664"
                           z3="6.51185"
                           zFract="0.29306256"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02487"
                           xFract="0.00294668"
                           y3="0.07778"
                           yFract="0.00921564"
                           z3="4.27056"
                           zFract="0.19219442"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="0.00039218"
                           y3="0.12232"
                           yFract="0.01449289"
                           z3="8.52494"
                           zFract="0.38366067"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27367891"
                           y3="2.12868"
                           yFract="0.25221327"
                           z3="4.23058"
                           zFract="0.19039514"/>
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                           xFract="0.27049171"
                           y3="2.07978"
                           yFract="0.24641943"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.5045154"
                           y3="2.08631"
                           yFract="0.24719313"
                           z3="6.31077"
                           zFract="0.28401305"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75253436"
                           y3="0.02344"
                           yFract="0.00277725"
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                           zFract="0.28998785"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49926066"
                           y3="0.02083"
                           yFract="0.00246801"
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                           xFract="0.49752488"
                           y3="8.31559"
                           yFract="0.98525948"
                           z3="8.5548"
                           zFract="0.3850045"/>
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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="6.16217"
                           xFract="0.73011493"
                           y3="2.14097"
                           yFract="0.25366943"
                           z3="4.26021"
                           zFract="0.19172862"/>
                     <atom elementType="O"
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                           x3="6.2125"
                           xFract="0.7360782"
                           y3="2.10644"
                           yFract="0.2495782"
                           z3="8.52142"
                           zFract="0.38350225"/>
                     <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="0.01671209"
                           y3="6.27561"
                           yFract="0.74355569"
                           z3="6.30511"
                           zFract="0.28375833"/>
                     <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.55">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="6.3732"
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                           xFract="0.5000"
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                           y3="0.05497"
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                           y3="0.0000"
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                           xFract="0.0000"
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                           yFract="0.25173223"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           y3="2.1100"
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                           yFract="0.49804147"
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                           y3="8.42985"
                           yFract="0.99879739"
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                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99566351"
                           y3="2.0953"
                           yFract="0.24825829"
                           z3="8.73062"
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                           y3="0.02753"
                           yFract="0.00326185"
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                           y3="0.01849"
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                           xFract="0.24338863"
                           y3="4.15807"
                           yFract="0.49266232"
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                     <bond atomRefs2="a37 a65" order="S"/>
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                     <bond atomRefs2="a37 a53" order="S"/>
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                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
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                     <bond atomRefs2="a40 a79" order="S"/>
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                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.99304"
                           xFract="0.23614218"
                           y3="6.37324"
                           yFract="0.75512322"
                           z3="10.19112"
                           zFract="0.45864626"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.42535"
                           xFract="0.76129739"
                           y3="4.20102"
                           yFract="0.49775118"
                           z3="8.48217"
                           zFract="0.38173582"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3727"
                           xFract="0.75505924"
                           y3="0.02061"
                           yFract="0.00244194"
                           z3="8.50387"
                           zFract="0.38271242"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08324"
                           xFract="0.24682938"
                           y3="0.0540"
                           yFract="0.0063981"
                           z3="8.5811"
                           zFract="0.38618812"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23208"
                           xFract="0.50143128"
                           y3="2.12491"
                           yFract="0.25176659"
                           z3="4.26198"
                           zFract="0.19180828"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01449"
                           xFract="0.00171682"
                           y3="8.4269"
                           yFract="0.99844787"
                           z3="6.43802"
                           zFract="0.28973987"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34197"
                           xFract="0.75141825"
                           y3="2.11517"
                           yFract="0.25061256"
                           z3="6.40501"
                           zFract="0.28825428"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.3510"
                           xFract="0.75248815"
                           y3="4.20454"
                           yFract="0.49816825"
                           z3="4.24605"
                           zFract="0.19109136"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20773"
                           xFract="0.49854621"
                           y3="8.43053"
                           yFract="0.99887796"
                           z3="6.40888"
                           zFract="0.28842844"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1044"
                           xFract="0.24933649"
                           y3="4.19515"
                           yFract="0.49705569"
                           z3="4.25088"
                           zFract="0.19130873"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43664"
                           xFract="0.9996019"
                           y3="2.10871"
                           yFract="0.24984716"
                           z3="4.2106"
                           zFract="0.18949595"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00932"
                           xFract="0.00110427"
                           y3="4.23394"
                           yFract="0.50165166"
                           z3="6.45322"
                           zFract="0.29042394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35578"
                           xFract="0.99002133"
                           y3="6.32468"
                           yFract="0.74936967"
                           z3="8.80578"
                           zFract="0.39629973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39864"
                           xFract="0.7581327"
                           y3="6.33205"
                           yFract="0.75024289"
                           z3="6.41227"
                           zFract="0.28858101"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40323"
                           xFract="0.99564336"
                           y3="2.09503"
                           yFract="0.2482263"
                           z3="8.73722"
                           zFract="0.39321422"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11905"
                           xFract="0.25107227"
                           y3="0.02751"
                           yFract="0.00325948"
                           z3="4.25597"
                           zFract="0.1915378"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34581"
                           xFract="0.75187322"
                           y3="0.01933"
                           yFract="0.00229028"
                           z3="4.27582"
                           zFract="0.19243114"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.05133"
                           xFract="0.24304858"
                           y3="4.15772"
                           yFract="0.49262085"
                           z3="8.61014"
                           zFract="0.38749505"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25123"
                           xFract="0.50370024"
                           y3="2.10908"
                           yFract="0.249891"
                           z3="8.63562"
                           zFract="0.38864176"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24012"
                           xFract="0.50238389"
                           y3="6.32167"
                           yFract="0.74901303"
                           z3="4.25904"
                           zFract="0.19167597"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10935"
                           xFract="0.24992299"
                           y3="6.32853"
                           yFract="0.74982583"
                           z3="6.25168"
                           zFract="0.28135374"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20636"
                           xFract="0.49838389"
                           y3="4.22195"
                           yFract="0.50023104"
                           z3="6.44092"
                           zFract="0.28987039"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08418"
                           xFract="0.24694076"
                           y3="2.12188"
                           yFract="0.25140758"
                           z3="6.45317"
                           zFract="0.29042169"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.33297"
                           xFract="0.51338507"
                           y3="6.33519"
                           yFract="0.75061493"
                           z3="8.52537"
                           zFract="0.38368002"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01304"
                           xFract="0.00154502"
                           y3="6.30976"
                           yFract="0.7476019"
                           z3="4.22006"
                           zFract="0.18992169"/>
                     <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="8.41456"
                           xFract="0.99698578"
                           y3="2.18164"
                           yFract="0.25848815"
                           z3="6.24077"
                           zFract="0.28086274"/>
                     <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="2.09439"
                           xFract="0.24815047"
                           y3="0.02253"
                           yFract="0.00266943"
                           z3="6.50968"
                           zFract="0.2929649"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.02878"
                           xFract="0.00340995"
                           y3="0.07623"
                           yFract="0.00903199"
                           z3="4.26999"
                           zFract="0.19216877"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00371"
                           xFract="0.00043957"
                           y3="0.12334"
                           yFract="0.01461374"
                           z3="8.52694"
                           zFract="0.38375068"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27293483"
                           y3="2.13026"
                           yFract="0.25240047"
                           z3="4.23112"
                           zFract="0.19041944"/>
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                           x3="2.27868"
                           xFract="0.26998578"
                           y3="2.08039"
                           yFract="0.24649171"
                           z3="8.65189"
                           zFract="0.38937399"/>
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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="4.25289"
                           xFract="0.50389692"
                           y3="2.08349"
                           yFract="0.246859"
                           z3="6.31154"
                           zFract="0.2840477"/>
                     <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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                           xFract="0.75235427"
                           y3="0.02052"
                           yFract="0.00243128"
                           z3="6.43968"
                           zFract="0.28981458"/>
                     <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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                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" 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="1.99079"
                           xFract="0.23587559"
                           y3="6.37298"
                           yFract="0.75509242"
                           z3="10.19024"
                           zFract="0.45860666"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.42857"
                           xFract="0.76167891"
                           y3="4.2003"
                           yFract="0.49766588"
                           z3="8.4854"
                           zFract="0.38188119"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37198"
                           xFract="0.75497393"
                           y3="0.02146"
                           yFract="0.00254265"
                           z3="8.50319"
                           zFract="0.38268182"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08436"
                           xFract="0.24696209"
                           y3="0.05368"
                           yFract="0.00636019"
                           z3="8.58334"
                           zFract="0.38628893"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23896"
                           xFract="0.50224645"
                           y3="2.1252"
                           yFract="0.25180095"
                           z3="4.2637"
                           zFract="0.19188569"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01637"
                           xFract="0.00193957"
                           y3="8.42748"
                           yFract="0.99851659"
                           z3="6.43999"
                           zFract="0.28982853"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34312"
                           xFract="0.7515545"
                           y3="2.11626"
                           yFract="0.25074171"
                           z3="6.40664"
                           zFract="0.28832763"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35266"
                           xFract="0.75268483"
                           y3="4.20606"
                           yFract="0.49834834"
                           z3="4.2459"
                           zFract="0.19108461"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20913"
                           xFract="0.49871209"
                           y3="8.43145"
                           yFract="0.99898697"
                           z3="6.41092"
                           zFract="0.28852025"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10426"
                           xFract="0.24931991"
                           y3="4.19619"
                           yFract="0.49717891"
                           z3="4.25016"
                           zFract="0.19127633"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43695"
                           xFract="0.99963863"
                           y3="2.10907"
                           yFract="0.24988981"
                           z3="4.21383"
                           zFract="0.18964131"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01042"
                           xFract="0.0012346"
                           y3="4.23445"
                           yFract="0.50171209"
                           z3="6.45455"
                           zFract="0.2904838"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35401"
                           xFract="0.98981161"
                           y3="6.32414"
                           yFract="0.74930569"
                           z3="8.81064"
                           zFract="0.39651845"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39893"
                           xFract="0.75816706"
                           y3="6.33324"
                           yFract="0.75038389"
                           z3="6.41748"
                           zFract="0.28881548"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40352"
                           xFract="0.99567773"
                           y3="2.09486"
                           yFract="0.24820616"
                           z3="8.74487"
                           zFract="0.39355851"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.11973"
                           xFract="0.25115284"
                           y3="0.02734"
                           yFract="0.00323934"
                           z3="4.25614"
                           zFract="0.19154545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.34756"
                           xFract="0.75208057"
                           y3="0.02008"
                           yFract="0.00237915"
                           z3="4.27441"
                           zFract="0.19236769"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.04849"
                           xFract="0.24271209"
                           y3="4.15705"
                           yFract="0.49254147"
                           z3="8.61627"
                           zFract="0.38777093"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25233"
                           xFract="0.50383057"
                           y3="2.1090"
                           yFract="0.24988152"
                           z3="8.63707"
                           zFract="0.38870702"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24403"
                           xFract="0.50284716"
                           y3="6.32203"
                           yFract="0.74905569"
                           z3="4.25781"
                           zFract="0.19162061"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.1039"
                           xFract="0.24927725"
                           y3="6.32946"
                           yFract="0.74993602"
                           z3="6.25038"
                           zFract="0.28129523"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20669"
                           xFract="0.49842299"
                           y3="4.22137"
                           yFract="0.50016232"
                           z3="6.44227"
                           zFract="0.28993114"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08371"
                           xFract="0.24688507"
                           y3="2.12132"
                           yFract="0.25134123"
                           z3="6.45376"
                           zFract="0.29044824"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.33445"
                           xFract="0.51356043"
                           y3="6.33458"
                           yFract="0.75054265"
                           z3="8.52792"
                           zFract="0.38379478"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.01199"
                           xFract="0.00142062"
                           y3="6.30986"
                           yFract="0.74761374"
                           z3="4.22128"
                           zFract="0.1899766"/>
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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="8.41566"
                           xFract="0.99711611"
                           y3="2.18108"
                           yFract="0.2584218"
                           z3="6.24193"
                           zFract="0.28091494"/>
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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="2.09463"
                           xFract="0.24817891"
                           y3="0.02378"
                           yFract="0.00281754"
                           z3="6.51214"
                           zFract="0.29307561"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.0034763"
                           y3="0.0765"
                           yFract="0.00906398"
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                           zFract="0.19229163"/>
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                           xFract="0.00032227"
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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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                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.60">
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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="0.23579147"
                           y3="6.3729"
                           yFract="0.75508294"
                           z3="10.18996"
                           zFract="0.45859406"/>
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.42959"
                           xFract="0.76179976"
                           y3="4.20007"
                           yFract="0.49763863"
                           z3="8.48643"
                           zFract="0.38192754"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.37176"
                           xFract="0.75494787"
                           y3="0.02173"
                           yFract="0.00257464"
                           z3="8.50297"
                           zFract="0.38267192"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08472"
                           xFract="0.24700474"
                           y3="0.05358"
                           yFract="0.00634834"
                           z3="8.58406"
                           zFract="0.38632133"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24114"
                           xFract="0.50250474"
                           y3="2.12529"
                           yFract="0.25181161"
                           z3="4.26425"
                           zFract="0.19191044"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01697"
                           xFract="0.00201066"
                           y3="8.42767"
                           yFract="0.9985391"
                           z3="6.44061"
                           zFract="0.28985644"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34348"
                           xFract="0.75159716"
                           y3="2.1166"
                           yFract="0.25078199"
                           z3="6.40716"
                           zFract="0.28835104"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35319"
                           xFract="0.75274763"
                           y3="4.20654"
                           yFract="0.49840521"
                           z3="4.24585"
                           zFract="0.19108236"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20957"
                           xFract="0.49876422"
                           y3="8.43175"
                           yFract="0.99902251"
                           z3="6.41157"
                           zFract="0.2885495"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="2.10422"
                           xFract="0.24931517"
                           y3="4.19653"
                           yFract="0.49721919"
                           z3="4.24993"
                           zFract="0.19126598"/>
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                           id="a23"
                           x3="8.43705"
                           xFract="0.99965047"
                           y3="2.10918"
                           yFract="0.24990284"
                           z3="4.21486"
                           zFract="0.18968767"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01077"
                           xFract="0.00127607"
                           y3="4.23461"
                           yFract="0.50173104"
                           z3="6.45497"
                           zFract="0.2905027"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="8.35346"
                           xFract="0.98974645"
                           y3="6.32397"
                           yFract="0.74928555"
                           z3="8.81217"
                           zFract="0.39658731"/>
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                           id="a27"
                           x3="6.39903"
                           xFract="0.75817891"
                           y3="6.33361"
                           yFract="0.75042773"
                           z3="6.41913"
                           zFract="0.28888974"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40361"
                           xFract="0.99568839"
                           y3="2.09481"
                           yFract="0.24820024"
                           z3="8.74729"
                           zFract="0.39366742"/>
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                           id="a30"
                           x3="2.11994"
                           xFract="0.25117773"
                           y3="0.02728"
                           yFract="0.00323223"
                           z3="4.25619"
                           zFract="0.1915477"/>
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                           id="a31"
                           x3="6.34811"
                           xFract="0.75214573"
                           y3="0.02031"
                           yFract="0.0024064"
                           z3="4.27396"
                           zFract="0.19234743"/>
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                           id="a32"
                           x3="2.0476"
                           xFract="0.24260664"
                           y3="4.15684"
                           yFract="0.49251659"
                           z3="8.61821"
                           zFract="0.38785824"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.25268"
                           xFract="0.50387204"
                           y3="2.10897"
                           yFract="0.24987796"
                           z3="8.63753"
                           zFract="0.38872772"/>
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                           xFract="0.50299408"
                           y3="6.32214"
                           yFract="0.74906872"
                           z3="4.25743"
                           zFract="0.19160351"/>
                     <atom elementType="Zn"
                           id="a36"
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                           xFract="0.24907346"
                           y3="6.32975"
                           yFract="0.74997038"
                           z3="6.24997"
                           zFract="0.28127678"/>
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                           x3="4.20679"
                           xFract="0.49843483"
                           y3="4.22118"
                           yFract="0.50013981"
                           z3="6.4427"
                           zFract="0.2899505"/>
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                           xFract="0.2468673"
                           y3="2.12114"
                           yFract="0.25131991"
                           z3="6.45395"
                           zFract="0.2904568"/>
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                           xFract="0.51361611"
                           y3="6.33439"
                           yFract="0.75052014"
                           z3="8.52872"
                           zFract="0.38383078"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00138152"
                           y3="6.30989"
                           yFract="0.7476173"
                           z3="4.22166"
                           zFract="0.1899937"/>
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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="8.41601"
                           xFract="0.99715758"
                           y3="2.18091"
                           yFract="0.25840166"
                           z3="6.2423"
                           zFract="0.28093159"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24818839"
                           y3="0.02417"
                           yFract="0.00286374"
                           z3="6.51291"
                           zFract="0.29311026"/>
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.00349763"
                           y3="0.07658"
                           yFract="0.00907346"
                           z3="4.27358"
                           zFract="0.19233033"/>
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                           xFract="0.00028555"
                           y3="0.12581"
                           yFract="0.0149064"
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                           zFract="0.38389694"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" 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="1.98854"
                           xFract="0.235609"
                           y3="6.37302"
                           yFract="0.75509716"
                           z3="10.19672"
                           zFract="0.45889829"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.43611"
                           xFract="0.76257227"
                           y3="4.19835"
                           yFract="0.49743483"
                           z3="8.49203"
                           zFract="0.38217957"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37077"
                           xFract="0.75483057"
                           y3="0.02422"
                           yFract="0.00286967"
                           z3="8.50122"
                           zFract="0.38259316"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08694"
                           xFract="0.24726777"
                           y3="0.05343"
                           yFract="0.00633057"
                           z3="8.58688"
                           zFract="0.38644824"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24093"
                           xFract="0.50247986"
                           y3="2.12551"
                           yFract="0.25183768"
                           z3="4.26714"
                           zFract="0.1920405"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02049"
                           xFract="0.00242773"
                           y3="8.42894"
                           yFract="0.99868957"
                           z3="6.44445"
                           zFract="0.29002925"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34509"
                           xFract="0.75178791"
                           y3="2.11803"
                           yFract="0.25095142"
                           z3="6.40991"
                           zFract="0.2884748"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35642"
                           xFract="0.75313033"
                           y3="4.20894"
                           yFract="0.49868957"
                           z3="4.24563"
                           zFract="0.19107246"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2106"
                           xFract="0.49888626"
                           y3="8.43261"
                           yFract="0.99912441"
                           z3="6.41463"
                           zFract="0.28868722"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1040"
                           xFract="0.2492891"
                           y3="4.19789"
                           yFract="0.49738033"
                           z3="4.24838"
                           zFract="0.19119622"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43796"
                           xFract="0.99975829"
                           y3="2.1092"
                           yFract="0.24990521"
                           z3="4.21967"
                           zFract="0.18990414"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01238"
                           xFract="0.00146682"
                           y3="4.2343"
                           yFract="0.50169431"
                           z3="6.45618"
                           zFract="0.29055716"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.35106"
                           xFract="0.98946209"
                           y3="6.32444"
                           yFract="0.74934123"
                           z3="8.82095"
                           zFract="0.39698245"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.39958"
                           xFract="0.75824408"
                           y3="6.33457"
                           yFract="0.75054147"
                           z3="6.42682"
                           zFract="0.28923582"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40492"
                           xFract="0.9958436"
                           y3="2.09459"
                           yFract="0.24817417"
                           z3="8.76151"
                           zFract="0.39430738"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12169"
                           xFract="0.25138507"
                           y3="0.0272"
                           yFract="0.00322275"
                           z3="4.25682"
                           zFract="0.19157606"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35228"
                           xFract="0.75263981"
                           y3="0.02085"
                           yFract="0.00247038"
                           z3="4.27106"
                           zFract="0.19221692"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.04281"
                           xFract="0.2420391"
                           y3="4.15519"
                           yFract="0.49232109"
                           z3="8.62878"
                           zFract="0.38833393"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25238"
                           xFract="0.50383649"
                           y3="2.10939"
                           yFract="0.24992773"
                           z3="8.63936"
                           zFract="0.38881008"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25125"
                           xFract="0.50370261"
                           y3="6.32344"
                           yFract="0.74922275"
                           z3="4.25626"
                           zFract="0.19155086"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09801"
                           xFract="0.24857938"
                           y3="6.33056"
                           yFract="0.75006635"
                           z3="6.24755"
                           zFract="0.28116787"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20615"
                           xFract="0.498359"
                           y3="4.2215"
                           yFract="0.50017773"
                           z3="6.44466"
                           zFract="0.2900387"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08212"
                           xFract="0.24669668"
                           y3="2.12046"
                           yFract="0.25123934"
                           z3="6.4530"
                           zFract="0.29041404"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.33854"
                           xFract="0.51404502"
                           y3="6.33301"
                           yFract="0.75035664"
                           z3="8.5324"
                           zFract="0.3839964"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00852"
                           xFract="0.00100948"
                           y3="6.31017"
                           yFract="0.74765047"
                           z3="4.2227"
                           zFract="0.1900405"/>
                     <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="8.41608"
                           xFract="0.99716588"
                           y3="2.17687"
                           yFract="0.25792299"
                           z3="6.24478"
                           zFract="0.2810432"/>
                     <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="2.09601"
                           xFract="0.24834242"
                           y3="0.0251"
                           yFract="0.00297393"
                           z3="6.51771"
                           zFract="0.29332628"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03178"
                           xFract="0.0037654"
                           y3="0.07688"
                           yFract="0.009109"
                           z3="4.27823"
                           zFract="0.1925396"/>
                     <atom elementType="O"
                           id="a48"
                           x3="0.00054"
                           xFract="0.00006398"
                           y3="0.12987"
                           yFract="0.01538744"
                           z3="8.53589"
                           zFract="0.38415347"/>
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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="2.29912"
                           xFract="0.27240758"
                           y3="2.12754"
                           yFract="0.2520782"
                           z3="4.23705"
                           zFract="0.19068632"/>
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                           xFract="0.26992891"
                           y3="2.07436"
                           yFract="0.24577725"
                           z3="8.64984"
                           zFract="0.38928173"/>
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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="0.50295379"
                           y3="2.09473"
                           yFract="0.24819076"
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                           zFract="0.2839919"/>
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                           xFract="0.7500"
                           y3="0.0000"
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                           zFract="0.09495005"/>
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                           xFract="0.75203791"
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                           yFract="0.00172393"
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atomArray>
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                           x3="1.98622"
                           xFract="0.23533412"
                           y3="6.3732"
                           yFract="0.75511848"
                           z3="10.20685"
                           zFract="0.45935419"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.44591"
                           xFract="0.76373341"
                           y3="4.19577"
                           yFract="0.49712915"
                           z3="8.50044"
                           zFract="0.38255806"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.36929"
                           xFract="0.75465521"
                           y3="0.02796"
                           yFract="0.0033128"
                           z3="8.49859"
                           zFract="0.3824748"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09027"
                           xFract="0.24766232"
                           y3="0.05322"
                           yFract="0.00630569"
                           z3="8.59112"
                           zFract="0.38663906"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.24062"
                           xFract="0.50244313"
                           y3="2.12583"
                           yFract="0.25187559"
                           z3="4.27147"
                           zFract="0.19223537"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02578"
                           xFract="0.0030545"
                           y3="8.43085"
                           yFract="0.99891588"
                           z3="6.45022"
                           zFract="0.29028893"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34751"
                           xFract="0.75207464"
                           y3="2.12018"
                           yFract="0.25120616"
                           z3="6.41403"
                           zFract="0.28866022"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36128"
                           xFract="0.75370616"
                           y3="4.21255"
                           yFract="0.4991173"
                           z3="4.24531"
                           zFract="0.19105806"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21215"
                           xFract="0.49906991"
                           y3="8.43391"
                           yFract="0.99927844"
                           z3="6.41922"
                           zFract="0.28889379"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           id="a22"
                           x3="2.10368"
                           xFract="0.24925118"
                           y3="4.19994"
                           yFract="0.49762322"
                           z3="4.24604"
                           zFract="0.19109091"/>
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                           id="a23"
                           x3="8.43933"
                           xFract="0.99992062"
                           y3="2.10923"
                           yFract="0.24990877"
                           z3="4.22688"
                           zFract="0.19022862"/>
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                           id="a24"
                           x3="0.01478"
                           xFract="0.00175118"
                           y3="4.23384"
                           yFract="0.50163981"
                           z3="6.4580"
                           zFract="0.29063906"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.34745"
                           xFract="0.98903436"
                           y3="6.32516"
                           yFract="0.74942654"
                           z3="8.83413"
                           zFract="0.39757561"/>
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                           id="a27"
                           x3="6.40041"
                           xFract="0.75834242"
                           y3="6.33601"
                           yFract="0.75071209"
                           z3="6.43835"
                           zFract="0.28975473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40688"
                           xFract="0.99607583"
                           y3="2.09426"
                           yFract="0.24813507"
                           z3="8.78283"
                           zFract="0.39526688"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12432"
                           xFract="0.25169668"
                           y3="0.02708"
                           yFract="0.00320853"
                           z3="4.25776"
                           zFract="0.19161836"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35854"
                           xFract="0.75338152"
                           y3="0.02164"
                           yFract="0.00256398"
                           z3="4.26671"
                           zFract="0.19202115"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.03563"
                           xFract="0.24118839"
                           y3="4.15273"
                           yFract="0.49202962"
                           z3="8.64462"
                           zFract="0.3890468"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50378318"
                           y3="2.11003"
                           yFract="0.25000355"
                           z3="8.64211"
                           zFract="0.38893384"/>
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                           id="a35"
                           x3="4.26023"
                           xFract="0.50476659"
                           y3="6.32538"
                           yFract="0.74945261"
                           z3="4.25452"
                           zFract="0.19147255"/>
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                           id="a36"
                           x3="2.09176"
                           xFract="0.24783886"
                           y3="6.33179"
                           yFract="0.75021209"
                           z3="6.24391"
                           zFract="0.28100405"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20519"
                           xFract="0.49824526"
                           y3="4.22197"
                           yFract="0.50023341"
                           z3="6.44759"
                           zFract="0.29017057"/>
                     <atom elementType="Zn"
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                           x3="2.07998"
                           xFract="0.24644313"
                           y3="2.11943"
                           yFract="0.2511173"
                           z3="6.45158"
                           zFract="0.29035014"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.34397"
                           xFract="0.51468839"
                           y3="6.33095"
                           yFract="0.75011256"
                           z3="8.53792"
                           zFract="0.38424482"/>
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                           id="a40"
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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="0.00381"
                           xFract="0.00045142"
                           y3="6.3106"
                           yFract="0.74770142"
                           z3="4.22427"
                           zFract="0.19011116"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
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                     <bond atomRefs2="a18 a21" order="S"/>
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                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" 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="1.98682"
                           xFract="0.23540521"
                           y3="6.37328"
                           yFract="0.75512796"
                           z3="10.20043"
                           zFract="0.45906526"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.44418"
                           xFract="0.76352844"
                           y3="4.19643"
                           yFract="0.49720735"
                           z3="8.49783"
                           zFract="0.38244059"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3702"
                           xFract="0.75476303"
                           y3="0.0271"
                           yFract="0.0032109"
                           z3="8.49979"
                           zFract="0.3825288"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0891"
                           xFract="0.2475237"
                           y3="0.05302"
                           yFract="0.00628199"
                           z3="8.58981"
                           zFract="0.38658011"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23766"
                           xFract="0.50209242"
                           y3="2.12563"
                           yFract="0.2518519"
                           z3="4.26981"
                           zFract="0.19216067"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02358"
                           xFract="0.00279384"
                           y3="8.43042"
                           yFract="0.99886493"
                           z3="6.44883"
                           zFract="0.29022637"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34662"
                           xFract="0.75196919"
                           y3="2.11895"
                           yFract="0.25106043"
                           z3="6.41256"
                           zFract="0.28859406"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.35991"
                           xFract="0.75354384"
                           y3="4.2106"
                           yFract="0.49888626"
                           z3="4.24558"
                           zFract="0.19107021"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21113"
                           xFract="0.49894905"
                           y3="8.43304"
                           yFract="0.99917536"
                           z3="6.41744"
                           zFract="0.28881368"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10362"
                           xFract="0.24924408"
                           y3="4.19908"
                           yFract="0.49752133"
                           z3="4.24688"
                           zFract="0.19112871"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43887"
                           xFract="0.99986611"
                           y3="2.1091"
                           yFract="0.24989336"
                           z3="4.22399"
                           zFract="0.19009856"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01341"
                           xFract="0.00158886"
                           y3="4.23388"
                           yFract="0.50164455"
                           z3="6.45762"
                           zFract="0.29062196"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.34894"
                           xFract="0.9892109"
                           y3="6.32538"
                           yFract="0.74945261"
                           z3="8.83053"
                           zFract="0.39741359"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.4002"
                           xFract="0.75831754"
                           y3="6.33515"
                           yFract="0.75061019"
                           z3="6.43357"
                           zFract="0.2895396"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40648"
                           xFract="0.99602844"
                           y3="2.0942"
                           yFract="0.24812796"
                           z3="8.77718"
                           zFract="0.3950126"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12351"
                           xFract="0.25160071"
                           y3="0.02702"
                           yFract="0.00320142"
                           z3="4.25764"
                           zFract="0.19161296"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.35685"
                           xFract="0.75318128"
                           y3="0.02141"
                           yFract="0.00253673"
                           z3="4.26847"
                           zFract="0.19210036"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.03742"
                           xFract="0.24140047"
                           y3="4.15325"
                           yFract="0.49209123"
                           z3="8.63933"
                           zFract="0.38880873"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.25131"
                           xFract="0.50370972"
                           y3="2.11003"
                           yFract="0.25000355"
                           z3="8.64118"
                           zFract="0.38889199"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25623"
                           xFract="0.50429265"
                           y3="6.32515"
                           yFract="0.74942536"
                           z3="4.25581"
                           zFract="0.1915306"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09619"
                           xFract="0.24836374"
                           y3="6.33129"
                           yFract="0.75015284"
                           z3="6.24538"
                           zFract="0.28107021"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.20475"
                           xFract="0.49819313"
                           y3="4.22258"
                           yFract="0.50030569"
                           z3="6.44659"
                           zFract="0.29012556"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.08038"
                           xFract="0.24649052"
                           y3="2.11999"
                           yFract="0.25118365"
                           z3="6.45183"
                           zFract="0.29036139"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.34245"
                           xFract="0.51450829"
                           y3="6.33146"
                           yFract="0.75017299"
                           z3="8.53565"
                           zFract="0.38414266"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00508"
                           xFract="0.0006019"
                           y3="6.3105"
                           yFract="0.74768957"
                           z3="4.22347"
                           zFract="0.19007516"/>
                     <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="8.41557"
                           xFract="0.99710545"
                           y3="2.17177"
                           yFract="0.25731872"
                           z3="6.24792"
                           zFract="0.28118452"/>
                     <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="2.09805"
                           xFract="0.24858412"
                           y3="0.02526"
                           yFract="0.00299289"
                           z3="6.52296"
                           zFract="0.29356256"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.03457"
                           xFract="0.00409597"
                           y3="0.07725"
                           yFract="0.00915284"
                           z3="4.28266"
                           zFract="0.19273897"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.0013"
                           xFract="-0.00015403"
                           y3="0.13429"
                           yFract="0.01591114"
                           z3="8.54223"
                           zFract="0.38443879"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27243365"
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                           yFract="0.25198223"
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                           xFract="0.2699763"
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                           yFract="0.24543246"
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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="0.50259834"
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                           yFract="0.24894313"
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                           zFract="0.2840342"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.75182701"
                           y3="0.0129"
                           yFract="0.00152844"
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                           y3="0.0000"
                           yFract="0.0000"
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                           yFract="0.00362085"
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                           xFract="0.49960664"
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                           yFract="0.98470261"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.72872512"
                           y3="2.14767"
                           yFract="0.25446327"
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                           xFract="0.73570379"
                           y3="2.11017"
                           yFract="0.25002014"
                           z3="8.52558"
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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="0.13263"
                           xFract="0.01571445"
                           y3="6.2933"
                           yFract="0.74565166"
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                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
                           id="a65"
                           x3="2.05886"
                           xFract="0.24394076"
                           y3="4.21711"
                           yFract="0.49965758"
                           z3="6.57032"
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                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.66">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.2352346"
                           y3="6.37367"
                           yFract="0.75517417"
                           z3="10.19887"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.45198"
                           xFract="0.76445261"
                           y3="4.19482"
                           yFract="0.49701659"
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                           xFract="0.5000"
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                           y3="0.02965"
                           yFract="0.00351303"
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                           x3="2.09053"
                           xFract="0.24769313"
                           y3="0.05235"
                           yFract="0.00620261"
                           z3="8.59203"
                           zFract="0.38668002"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
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                           x3="4.23116"
                           xFract="0.50132227"
                           y3="2.12561"
                           yFract="0.25184953"
                           z3="4.27142"
                           zFract="0.19223312"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.00298223"
                           y3="8.43175"
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                           z3="6.45267"
                           zFract="0.29039919"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="6.34758"
                           xFract="0.75208294"
                           y3="2.11888"
                           yFract="0.25105213"
                           z3="6.41429"
                           zFract="0.28867192"/>
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                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="6.36273"
                           xFract="0.75387796"
                           y3="4.21075"
                           yFract="0.49890403"
                           z3="4.24575"
                           zFract="0.19107786"/>
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                           xFract="0.49891232"
                           y3="8.43275"
                           yFract="0.999141"
                           z3="6.4191"
                           zFract="0.28888839"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           xFract="0.24918483"
                           y3="4.19968"
                           yFract="0.49759242"
                           z3="4.24589"
                           zFract="0.19108416"/>
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                           y3="2.10887"
                           yFract="0.24986611"
                           z3="4.22636"
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                           xFract="0.00158057"
                           y3="4.23344"
                           yFract="0.50159242"
                           z3="6.45896"
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           yFract="0.74960427"
                           z3="8.83838"
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                           xFract="0.75838152"
                           y3="6.33503"
                           yFract="0.75059597"
                           z3="6.43705"
                           zFract="0.28969622"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99619905"
                           y3="2.09368"
                           yFract="0.24806635"
                           z3="8.79023"
                           zFract="0.39559991"/>
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                           x3="2.1249"
                           xFract="0.2517654"
                           y3="0.02677"
                           yFract="0.0031718"
                           z3="4.2585"
                           zFract="0.19165167"/>
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                           xFract="0.75362678"
                           y3="0.02187"
                           yFract="0.00259123"
                           z3="4.26707"
                           zFract="0.19203735"/>
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                           x3="2.0328"
                           xFract="0.24085308"
                           y3="4.15145"
                           yFract="0.49187796"
                           z3="8.64678"
                           zFract="0.38914401"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           z3="8.64245"
                           zFract="0.38894914"/>
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                           xFract="0.50454502"
                           y3="6.32692"
                           yFract="0.74963507"
                           z3="4.25647"
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                     <bond atomRefs2="a30 a47" order="S"/>
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                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
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                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
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                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" 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="1.98492"
                           xFract="0.23518009"
                           y3="6.37503"
                           yFract="0.75533531"
                           z3="10.20749"
                           zFract="0.45938299"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.46606"
                           xFract="0.76612085"
                           y3="4.19204"
                           yFract="0.4966872"
                           z3="8.50812"
                           zFract="0.38290369"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37185"
                           xFract="0.75495853"
                           y3="0.03372"
                           yFract="0.00399526"
                           z3="8.4995"
                           zFract="0.38251575"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.0921"
                           xFract="0.24787915"
                           y3="0.05064"
                           yFract="0.0060"
                           z3="8.59553"
                           zFract="0.38683753"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22338"
                           xFract="0.50040047"
                           y3="2.12575"
                           yFract="0.25186611"
                           z3="4.27302"
                           zFract="0.19230513"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0259"
                           xFract="0.00306872"
                           y3="8.43369"
                           yFract="0.99925237"
                           z3="6.45892"
                           zFract="0.29068047"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34837"
                           xFract="0.75217654"
                           y3="2.11756"
                           yFract="0.25089573"
                           z3="6.41596"
                           zFract="0.28874707"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36651"
                           xFract="0.75432583"
                           y3="4.20858"
                           yFract="0.49864692"
                           z3="4.24655"
                           zFract="0.19111386"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20982"
                           xFract="0.49879384"
                           y3="8.43178"
                           yFract="0.99902607"
                           z3="6.42074"
                           zFract="0.2889622"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10196"
                           xFract="0.24904739"
                           y3="4.20032"
                           yFract="0.49766825"
                           z3="4.24493"
                           zFract="0.19104095"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43987"
                           xFract="0.9999846"
                           y3="2.10818"
                           yFract="0.24978436"
                           z3="4.22828"
                           zFract="0.19029163"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0112"
                           xFract="0.00132701"
                           y3="4.23305"
                           yFract="0.50154621"
                           z3="6.46167"
                           zFract="0.29080423"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.34732"
                           xFract="0.98901896"
                           y3="6.32948"
                           yFract="0.74993839"
                           z3="8.85056"
                           zFract="0.39831503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.40181"
                           xFract="0.75850829"
                           y3="6.33416"
                           yFract="0.75049289"
                           z3="6.43941"
                           zFract="0.28980243"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.41009"
                           xFract="0.99645616"
                           y3="2.09241"
                           yFract="0.24791588"
                           z3="8.81074"
                           zFract="0.39652295"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12638"
                           xFract="0.25194076"
                           y3="0.02585"
                           yFract="0.0030628"
                           z3="4.25999"
                           zFract="0.19171872"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36591"
                           xFract="0.75425474"
                           y3="0.02317"
                           yFract="0.00274526"
                           z3="4.26652"
                           zFract="0.1920126"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.02512"
                           xFract="0.23994313"
                           y3="4.14872"
                           yFract="0.4915545"
                           z3="8.65659"
                           zFract="0.38958551"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24657"
                           xFract="0.5031481"
                           y3="2.11243"
                           yFract="0.25028791"
                           z3="8.64401"
                           zFract="0.38901935"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25851"
                           xFract="0.5045628"
                           y3="6.33004"
                           yFract="0.75000474"
                           z3="4.25855"
                           zFract="0.19165392"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.10178"
                           xFract="0.24902607"
                           y3="6.33198"
                           yFract="0.7502346"
                           z3="6.24357"
                           zFract="0.28098875"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.1986"
                           xFract="0.49746445"
                           y3="4.22778"
                           yFract="0.5009218"
                           z3="6.44978"
                           zFract="0.29026913"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07577"
                           xFract="0.24594431"
                           y3="2.12053"
                           yFract="0.25124763"
                           z3="6.44957"
                           zFract="0.29025968"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.35019"
                           xFract="0.51542536"
                           y3="6.3280"
                           yFract="0.74976303"
                           z3="8.53871"
                           zFract="0.38428038"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="-0.00113"
                           xFract="-0.00013389"
                           y3="6.31134"
                           yFract="0.7477891"
                           z3="4.22365"
                           zFract="0.19008326"/>
                     <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="8.41285"
                           xFract="0.99678318"
                           y3="2.15797"
                           yFract="0.25568365"
                           z3="6.25653"
                           zFract="0.28157201"/>
                     <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="2.10524"
                           xFract="0.24943602"
                           y3="0.02139"
                           yFract="0.00253436"
                           z3="6.53399"
                           zFract="0.29405896"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0420"
                           xFract="0.0049763"
                           y3="0.0785"
                           yFract="0.00930095"
                           z3="4.28808"
                           zFract="0.1929829"/>
                     <atom elementType="O"
                           id="a48"
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                           xFract="-0.00047038"
                           y3="0.14313"
                           yFract="0.01695853"
                           z3="8.55598"
                           zFract="0.38505761"/>
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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="0.27288626"
                           y3="2.1277"
                           yFract="0.25209716"
                           z3="4.2436"
                           zFract="0.1909811"/>
                     <atom elementType="O"
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                           xFract="0.27032346"
                           y3="2.0679"
                           yFract="0.24501185"
                           z3="8.65173"
                           zFract="0.38936679"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.24203"
                           xFract="0.50261019"
                           y3="2.11174"
                           yFract="0.25020616"
                           z3="6.3182"
                           zFract="0.28434743"/>
                     <atom elementType="O"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75143009"
                           y3="0.01692"
                           yFract="0.00200474"
                           z3="6.43947"
                           zFract="0.28980513"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49931398"
                           y3="0.03548"
                           yFract="0.00420379"
                           z3="4.27586"
                           zFract="0.19243294"/>
                     <atom elementType="O"
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                           x3="4.22817"
                           xFract="0.50096801"
                           y3="8.30704"
                           yFract="0.98424645"
                           z3="8.56166"
                           zFract="0.38531323"/>
                     <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"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                           id="a1"
                           x3="1.9853"
                           xFract="0.23522512"
                           y3="6.37478"
                           yFract="0.75530569"
                           z3="10.20475"
                           zFract="0.45925968"/>
                     <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"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.46225"
                           xFract="0.76566943"
                           y3="4.19279"
                           yFract="0.49677607"
                           z3="8.50596"
                           zFract="0.38280648"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37177"
                           xFract="0.75494905"
                           y3="0.03239"
                           yFract="0.00383768"
                           z3="8.49982"
                           zFract="0.38253015"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09139"
                           xFract="0.24779502"
                           y3="0.05104"
                           yFract="0.00604739"
                           z3="8.59447"
                           zFract="0.38678983"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.22812"
                           xFract="0.50096209"
                           y3="2.12585"
                           yFract="0.25187796"
                           z3="4.27236"
                           zFract="0.19227543"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.0251"
                           xFract="0.00297393"
                           y3="8.43294"
                           yFract="0.99916351"
                           z3="6.45695"
                           zFract="0.29059181"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34782"
                           xFract="0.75211137"
                           y3="2.11765"
                           yFract="0.2509064"
                           z3="6.41511"
                           zFract="0.28870882"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36496"
                           xFract="0.75414218"
                           y3="4.20851"
                           yFract="0.49863863"
                           z3="4.24651"
                           zFract="0.19111206"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.21014"
                           xFract="0.49883175"
                           y3="8.43205"
                           yFract="0.99905806"
                           z3="6.41996"
                           zFract="0.28892709"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10222"
                           xFract="0.2490782"
                           y3="4.20007"
                           yFract="0.49763863"
                           z3="4.2455"
                           zFract="0.19106661"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.4395"
                           xFract="0.99994076"
                           y3="2.10827"
                           yFract="0.24979502"
                           z3="4.22716"
                           zFract="0.19024122"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.01116"
                           xFract="0.00132227"
                           y3="4.23336"
                           yFract="0.50158294"
                           z3="6.46108"
                           zFract="0.29077768"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.34764"
                           xFract="0.98905687"
                           y3="6.32886"
                           yFract="0.74986493"
                           z3="8.84647"
                           zFract="0.39813096"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.40158"
                           xFract="0.75848104"
                           y3="6.33429"
                           yFract="0.75050829"
                           z3="6.43778"
                           zFract="0.28972907"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40929"
                           xFract="0.99636137"
                           y3="2.09266"
                           yFract="0.2479455"
                           z3="8.8041"
                           zFract="0.39622412"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12559"
                           xFract="0.25184716"
                           y3="0.02595"
                           yFract="0.00307464"
                           z3="4.25954"
                           zFract="0.19169847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36389"
                           xFract="0.7540154"
                           y3="0.02303"
                           yFract="0.00272867"
                           z3="4.26731"
                           zFract="0.19204815"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.02743"
                           xFract="0.24021682"
                           y3="4.14963"
                           yFract="0.49166232"
                           z3="8.6529"
                           zFract="0.38941944"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24779"
                           xFract="0.50329265"
                           y3="2.11214"
                           yFract="0.25025355"
                           z3="8.64333"
                           zFract="0.38898875"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.2575"
                           xFract="0.50444313"
                           y3="6.32909"
                           yFract="0.74989218"
                           z3="4.25807"
                           zFract="0.19163231"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09972"
                           xFract="0.24878199"
                           y3="6.33175"
                           yFract="0.75020735"
                           z3="6.24424"
                           zFract="0.2810189"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.1997"
                           xFract="0.49759479"
                           y3="4.22663"
                           yFract="0.50078555"
                           z3="6.44919"
                           zFract="0.29024257"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07662"
                           xFract="0.24604502"
                           y3="2.12056"
                           yFract="0.25125118"
                           z3="6.45033"
                           zFract="0.29029388"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.34861"
                           xFract="0.51523815"
                           y3="6.32867"
                           yFract="0.74984242"
                           z3="8.5379"
                           zFract="0.38424392"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00054"
                           xFract="0.00006398"
                           y3="6.31121"
                           yFract="0.7477737"
                           z3="4.22372"
                           zFract="0.19008641"/>
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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="8.4137"
                           xFract="0.99688389"
                           y3="2.16067"
                           yFract="0.25600355"
                           z3="6.25483"
                           zFract="0.2814955"/>
                     <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="2.10384"
                           xFract="0.24927014"
                           y3="0.0220"
                           yFract="0.00260664"
                           z3="6.53171"
                           zFract="0.29395635"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.04064"
                           xFract="0.00481517"
                           y3="0.07831"
                           yFract="0.00927844"
                           z3="4.28654"
                           zFract="0.19291359"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00327"
                           xFract="-0.00038744"
                           y3="0.14119"
                           yFract="0.01672867"
                           z3="8.55323"
                           zFract="0.38493384"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27272156"
                           y3="2.12774"
                           yFract="0.2521019"
                           z3="4.24275"
                           zFract="0.19094284"/>
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                           xFract="0.27024645"
                           y3="2.06868"
                           yFract="0.24510427"
                           z3="8.65158"
                           zFract="0.38936004"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="4.24216"
                           xFract="0.50262559"
                           y3="2.10937"
                           yFract="0.24992536"
                           z3="6.31708"
                           zFract="0.28429703"/>
                     <atom elementType="O"
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                           x3="6.3300"
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                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" 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.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <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="1.98724"
                           xFract="0.23545498"
                           y3="6.37688"
                           yFract="0.7555545"
                           z3="10.20771"
                           zFract="0.45939289"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.47295"
                           xFract="0.7669372"
                           y3="4.19063"
                           yFract="0.49652014"
                           z3="8.50553"
                           zFract="0.38278713"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37581"
                           xFract="0.75542773"
                           y3="0.0334"
                           yFract="0.00395735"
                           z3="8.50352"
                           zFract="0.38269667"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.08996"
                           xFract="0.24762559"
                           y3="0.04916"
                           yFract="0.00582464"
                           z3="8.59611"
                           zFract="0.38686364"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2459"
                           xFract="0.50306872"
                           y3="2.12718"
                           yFract="0.25203555"
                           z3="4.27155"
                           zFract="0.19223897"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02018"
                           xFract="0.002391"
                           y3="8.43244"
                           yFract="0.99910427"
                           z3="6.45926"
                           zFract="0.29069577"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.3454"
                           xFract="0.75182464"
                           y3="2.11423"
                           yFract="0.25050118"
                           z3="6.41276"
                           zFract="0.28860306"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36313"
                           xFract="0.75392536"
                           y3="4.20092"
                           yFract="0.49773934"
                           z3="4.24875"
                           zFract="0.19121287"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20978"
                           xFract="0.4987891"
                           y3="8.43138"
                           yFract="0.99897867"
                           z3="6.41822"
                           zFract="0.28884878"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10083"
                           xFract="0.24891351"
                           y3="4.19986"
                           yFract="0.49761374"
                           z3="4.24754"
                           zFract="0.19115842"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43737"
                           xFract="0.99968839"
                           y3="2.10686"
                           yFract="0.24962796"
                           z3="4.22323"
                           zFract="0.19006436"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00398"
                           xFract="0.00047156"
                           y3="4.23486"
                           yFract="0.50176066"
                           z3="6.4645"
                           zFract="0.29093159"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.34884"
                           xFract="0.98919905"
                           y3="6.33227"
                           yFract="0.75026896"
                           z3="8.84868"
                           zFract="0.39823042"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.40296"
                           xFract="0.75864455"
                           y3="6.33264"
                           yFract="0.7503128"
                           z3="6.43069"
                           zFract="0.28940999"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40906"
                           xFract="0.99633412"
                           y3="2.09084"
                           yFract="0.24772986"
                           z3="8.8099"
                           zFract="0.39648515"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12319"
                           xFract="0.2515628"
                           y3="0.02395"
                           yFract="0.00283768"
                           z3="4.26029"
                           zFract="0.19173222"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36261"
                           xFract="0.75386374"
                           y3="0.02591"
                           yFract="0.00306991"
                           z3="4.27264"
                           zFract="0.19228803"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.02363"
                           xFract="0.23976659"
                           y3="4.14906"
                           yFract="0.49159479"
                           z3="8.65106"
                           zFract="0.38933663"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24938"
                           xFract="0.50348104"
                           y3="2.11487"
                           yFract="0.25057701"
                           z3="8.6422"
                           zFract="0.38893789"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24892"
                           xFract="0.50342654"
                           y3="6.33051"
                           yFract="0.75006043"
                           z3="4.26037"
                           zFract="0.19173582"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09289"
                           xFract="0.24797275"
                           y3="6.33058"
                           yFract="0.75006872"
                           z3="6.24825"
                           zFract="0.28119937"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19645"
                           xFract="0.49720972"
                           y3="4.22708"
                           yFract="0.50083886"
                           z3="6.44986"
                           zFract="0.29027273"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07485"
                           xFract="0.24583531"
                           y3="2.12257"
                           yFract="0.25148934"
                           z3="6.45354"
                           zFract="0.29043834"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.34899"
                           xFract="0.51528318"
                           y3="6.32793"
                           yFract="0.74975474"
                           z3="8.53496"
                           zFract="0.38411161"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00472"
                           xFract="0.00055924"
                           y3="6.31176"
                           yFract="0.74783886"
                           z3="4.22441"
                           zFract="0.19011746"/>
                     <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="8.41632"
                           xFract="0.99719431"
                           y3="2.1571"
                           yFract="0.25558057"
                           z3="6.25714"
                           zFract="0.28159946"/>
                     <atom elementType="O"
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="2.10631"
                           xFract="0.2495628"
                           y3="0.01805"
                           yFract="0.00213863"
                           z3="6.53257"
                           zFract="0.29399505"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
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                           xFract="0.00516114"
                           y3="0.07937"
                           yFract="0.00940403"
                           z3="4.28105"
                           zFract="0.19266652"/>
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                           xFract="-0.00016943"
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                           yFract="0.01665284"
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                           zFract="0.38502925"/>
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                           xFract="0.2500"
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                           z3="0.0000"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               </molecule>
               <molecule id="calculation.position.74">
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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="0.2353436"
                           y3="6.37586"
                           yFract="0.75543365"
                           z3="10.20628"
                           zFract="0.45932853"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.46777"
                           xFract="0.76632346"
                           y3="4.19168"
                           yFract="0.49664455"
                           z3="8.50574"
                           zFract="0.38279658"/>
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                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.37386"
                           xFract="0.75519668"
                           y3="0.03291"
                           yFract="0.00389929"
                           z3="8.50173"
                           zFract="0.38261611"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09065"
                           xFract="0.24770735"
                           y3="0.05007"
                           yFract="0.00593246"
                           z3="8.59531"
                           zFract="0.38682763"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23729"
                           xFract="0.50204858"
                           y3="2.12653"
                           yFract="0.25195853"
                           z3="4.27194"
                           zFract="0.19225653"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02256"
                           xFract="0.00267299"
                           y3="8.43268"
                           yFract="0.9991327"
                           z3="6.45814"
                           zFract="0.29064536"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34657"
                           xFract="0.75196327"
                           y3="2.11589"
                           yFract="0.25069787"
                           z3="6.4139"
                           zFract="0.28865437"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36402"
                           xFract="0.75403081"
                           y3="4.20459"
                           yFract="0.49817417"
                           z3="4.24767"
                           zFract="0.19116427"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20995"
                           xFract="0.49880924"
                           y3="8.43171"
                           yFract="0.99901777"
                           z3="6.41906"
                           zFract="0.28888659"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1015"
                           xFract="0.24899289"
                           y3="4.19996"
                           yFract="0.49762559"
                           z3="4.24655"
                           zFract="0.19111386"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.4384"
                           xFract="0.99981043"
                           y3="2.10754"
                           yFract="0.24970853"
                           z3="4.22513"
                           zFract="0.19014986"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00746"
                           xFract="0.00088389"
                           y3="4.23413"
                           yFract="0.50167417"
                           z3="6.46285"
                           zFract="0.29085734"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a26"
                           x3="8.34826"
                           xFract="0.98913033"
                           y3="6.33062"
                           yFract="0.75007346"
                           z3="8.84761"
                           zFract="0.39818227"/>
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                           id="a27"
                           x3="6.40229"
                           xFract="0.75856517"
                           y3="6.33344"
                           yFract="0.75040758"
                           z3="6.43412"
                           zFract="0.28956436"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a29"
                           x3="8.40917"
                           xFract="0.99634716"
                           y3="2.09172"
                           yFract="0.24783412"
                           z3="8.80709"
                           zFract="0.39635869"/>
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                           id="a30"
                           x3="2.12435"
                           xFract="0.25170024"
                           y3="0.02492"
                           yFract="0.00295261"
                           z3="4.25993"
                           zFract="0.19171602"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36323"
                           xFract="0.7539372"
                           y3="0.02451"
                           yFract="0.00290403"
                           z3="4.27006"
                           zFract="0.19217192"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.02547"
                           xFract="0.2399846"
                           y3="4.14934"
                           yFract="0.49162796"
                           z3="8.65195"
                           zFract="0.38937669"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a34"
                           x3="4.24861"
                           xFract="0.50338981"
                           y3="2.11355"
                           yFract="0.25042062"
                           z3="8.64275"
                           zFract="0.38896265"/>
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                           x3="4.25308"
                           xFract="0.50391943"
                           y3="6.32982"
                           yFract="0.74997867"
                           z3="4.25926"
                           zFract="0.19168587"/>
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                           id="a36"
                           x3="2.0962"
                           xFract="0.24836493"
                           y3="6.33115"
                           yFract="0.75013626"
                           z3="6.24631"
                           zFract="0.28111206"/>
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                           x3="4.19802"
                           xFract="0.49739573"
                           y3="4.22686"
                           yFract="0.5008128"
                           z3="6.44954"
                           zFract="0.29025833"/>
                     <atom elementType="Zn"
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                           xFract="0.24593602"
                           y3="2.1216"
                           yFract="0.25137441"
                           z3="6.45199"
                           zFract="0.29036859"/>
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                           x3="4.3488"
                           xFract="0.51526066"
                           y3="6.32829"
                           yFract="0.74979739"
                           z3="8.53638"
                           zFract="0.38417552"/>
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                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           x3="0.00269"
                           xFract="0.00031872"
                           y3="6.31149"
                           yFract="0.74780687"
                           z3="4.22408"
                           zFract="0.19010261"/>
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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="8.41505"
                           xFract="0.99704384"
                           y3="2.15883"
                           yFract="0.25578555"
                           z3="6.25602"
                           zFract="0.28154905"/>
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.24942062"
                           y3="0.01996"
                           yFract="0.00236493"
                           z3="6.53216"
                           zFract="0.2939766"/>
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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="0.00499408"
                           y3="0.07885"
                           yFract="0.00934242"
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                           zFract="0.19278623"/>
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                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" 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.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <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="1.98655"
                           xFract="0.23537322"
                           y3="6.37643"
                           yFract="0.75550118"
                           z3="10.20214"
                           zFract="0.45914221"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.47022"
                           xFract="0.76661374"
                           y3="4.19118"
                           yFract="0.49658531"
                           z3="8.50558"
                           zFract="0.38278938"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37486"
                           xFract="0.75531517"
                           y3="0.03304"
                           yFract="0.00391469"
                           z3="8.50284"
                           zFract="0.38266607"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09054"
                           xFract="0.24769431"
                           y3="0.04974"
                           yFract="0.00589336"
                           z3="8.59555"
                           zFract="0.38683843"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23768"
                           xFract="0.50209479"
                           y3="2.12684"
                           yFract="0.25199526"
                           z3="4.27187"
                           zFract="0.19225338"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02145"
                           xFract="0.00254147"
                           y3="8.43265"
                           yFract="0.99912915"
                           z3="6.45863"
                           zFract="0.29066742"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34608"
                           xFract="0.75190521"
                           y3="2.11514"
                           yFract="0.250609"
                           z3="6.41384"
                           zFract="0.28865167"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36356"
                           xFract="0.7539763"
                           y3="4.20341"
                           yFract="0.49803436"
                           z3="4.2482"
                           zFract="0.19118812"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20976"
                           xFract="0.49878673"
                           y3="8.43138"
                           yFract="0.99897867"
                           z3="6.41872"
                           zFract="0.28887129"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10127"
                           xFract="0.24896564"
                           y3="4.19962"
                           yFract="0.49758531"
                           z3="4.24717"
                           zFract="0.19114176"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43812"
                           xFract="0.99977725"
                           y3="2.10724"
                           yFract="0.24967299"
                           z3="4.22425"
                           zFract="0.19011026"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00584"
                           xFract="0.00069194"
                           y3="4.23432"
                           yFract="0.50169668"
                           z3="6.46387"
                           zFract="0.29090324"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.34827"
                           xFract="0.98913152"
                           y3="6.33179"
                           yFract="0.75021209"
                           z3="8.8482"
                           zFract="0.39820882"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.40266"
                           xFract="0.758609"
                           y3="6.33311"
                           yFract="0.75036848"
                           z3="6.43233"
                           zFract="0.2894838"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40907"
                           xFract="0.99633531"
                           y3="2.09106"
                           yFract="0.24775592"
                           z3="8.80872"
                           zFract="0.39643204"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12389"
                           xFract="0.25164573"
                           y3="0.0248"
                           yFract="0.00293839"
                           z3="4.26017"
                           zFract="0.19172682"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36284"
                           xFract="0.753891"
                           y3="0.02486"
                           yFract="0.0029455"
                           z3="4.27142"
                           zFract="0.19223312"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0246"
                           xFract="0.23988152"
                           y3="4.14923"
                           yFract="0.49161493"
                           z3="8.6517"
                           zFract="0.38936544"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24866"
                           xFract="0.50339573"
                           y3="2.1146"
                           yFract="0.25054502"
                           z3="8.64242"
                           zFract="0.38894779"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.25101"
                           xFract="0.50367417"
                           y3="6.33009"
                           yFract="0.75001066"
                           z3="4.25988"
                           zFract="0.19171377"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09594"
                           xFract="0.24833412"
                           y3="6.33084"
                           yFract="0.75009953"
                           z3="6.24776"
                           zFract="0.28117732"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19697"
                           xFract="0.49727133"
                           y3="4.22695"
                           yFract="0.50082346"
                           z3="6.45003"
                           zFract="0.29028038"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07532"
                           xFract="0.245891"
                           y3="2.12203"
                           yFract="0.25142536"
                           z3="6.45285"
                           zFract="0.29040729"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.34896"
                           xFract="0.51527962"
                           y3="6.32813"
                           yFract="0.74977844"
                           z3="8.53549"
                           zFract="0.38413546"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00379"
                           xFract="0.00044905"
                           y3="6.31163"
                           yFract="0.74782346"
                           z3="4.22407"
                           zFract="0.19010216"/>
                     <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="8.41538"
                           xFract="0.99708294"
                           y3="2.1579"
                           yFract="0.25567536"
                           z3="6.25639"
                           zFract="0.28156571"/>
                     <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="2.1054"
                           xFract="0.24945498"
                           y3="0.0191"
                           yFract="0.00226303"
                           z3="6.53236"
                           zFract="0.2939856"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.04293"
                           xFract="0.00508649"
                           y3="0.07891"
                           yFract="0.00934953"
                           z3="4.28212"
                           zFract="0.19271467"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00182"
                           xFract="-0.00021564"
                           y3="0.14052"
                           yFract="0.01664929"
                           z3="8.55503"
                           zFract="0.38501485"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27241114"
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                           yFract="0.2524455"
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                           xFract="0.27028673"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
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                           yFract="0.24977014"
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                           xFract="0.7500"
                           y3="0.0000"
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                           xFract="0.2500"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.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>
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                  <atomArray>
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                           x3="1.98726"
                           xFract="0.23545735"
                           y3="6.37702"
                           yFract="0.75557109"
                           z3="10.20193"
                           zFract="0.45913276"/>
                     <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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.47167"
                           xFract="0.76678555"
                           y3="4.19086"
                           yFract="0.49654739"
                           z3="8.50542"
                           zFract="0.38278218"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37545"
                           xFract="0.75538507"
                           y3="0.03306"
                           yFract="0.00391706"
                           z3="8.5037"
                           zFract="0.38270477"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09071"
                           xFract="0.24771445"
                           y3="0.04959"
                           yFract="0.00587559"
                           z3="8.59566"
                           zFract="0.38684338"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23561"
                           xFract="0.50184953"
                           y3="2.12703"
                           yFract="0.25201777"
                           z3="4.27197"
                           zFract="0.19225788"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02083"
                           xFract="0.00246801"
                           y3="8.4327"
                           yFract="0.99913507"
                           z3="6.45893"
                           zFract="0.29068092"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34586"
                           xFract="0.75187915"
                           y3="2.11474"
                           yFract="0.25056161"
                           z3="6.41419"
                           zFract="0.28866742"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36325"
                           xFract="0.75393957"
                           y3="4.20313"
                           yFract="0.49800118"
                           z3="4.24855"
                           zFract="0.19120387"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20956"
                           xFract="0.49876303"
                           y3="8.43108"
                           yFract="0.99894313"
                           z3="6.41859"
                           zFract="0.28886544"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1012"
                           xFract="0.24895735"
                           y3="4.19921"
                           yFract="0.49753673"
                           z3="4.24764"
                           zFract="0.19116292"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43814"
                           xFract="0.99977962"
                           y3="2.10706"
                           yFract="0.24965166"
                           z3="4.22376"
                           zFract="0.19008821"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00491"
                           xFract="0.00058175"
                           y3="4.23432"
                           yFract="0.50169668"
                           z3="6.46473"
                           zFract="0.29094194"/>
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                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.34825"
                           xFract="0.98912915"
                           y3="6.33288"
                           yFract="0.75034123"
                           z3="8.84879"
                           zFract="0.39823537"/>
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                           id="a27"
                           x3="6.40294"
                           xFract="0.75864218"
                           y3="6.33293"
                           yFract="0.75034716"
                           z3="6.43118"
                           zFract="0.28943204"/>
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                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40899"
                           xFract="0.99632583"
                           y3="2.09043"
                           yFract="0.24768128"
                           z3="8.8101"
                           zFract="0.39649415"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12369"
                           xFract="0.25162204"
                           y3="0.02497"
                           yFract="0.00295853"
                           z3="4.26036"
                           zFract="0.19173537"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36253"
                           xFract="0.75385427"
                           y3="0.02483"
                           yFract="0.00294194"
                           z3="4.27234"
                           zFract="0.19227453"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.02404"
                           xFract="0.23981517"
                           y3="4.14923"
                           yFract="0.49161493"
                           z3="8.65187"
                           zFract="0.38937309"/>
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                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24847"
                           xFract="0.50337322"
                           y3="2.11562"
                           yFract="0.25066588"
                           z3="8.64219"
                           zFract="0.38893744"/>
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                           id="a35"
                           x3="4.24972"
                           xFract="0.50352133"
                           y3="6.33021"
                           yFract="0.75002488"
                           z3="4.2603"
                           zFract="0.19173267"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09667"
                           xFract="0.24842062"
                           y3="6.33062"
                           yFract="0.75007346"
                           z3="6.24907"
                           zFract="0.28123627"/>
                     <atom elementType="Zn"
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                           x3="4.19609"
                           xFract="0.49716706"
                           y3="4.22696"
                           yFract="0.50082464"
                           z3="6.45066"
                           zFract="0.29030873"/>
                     <atom elementType="Zn"
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                           xFract="0.24586019"
                           y3="2.12226"
                           yFract="0.25145261"
                           z3="6.45353"
                           zFract="0.29043789"/>
                     <atom elementType="Zn"
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                           x3="4.34917"
                           xFract="0.5153045"
                           y3="6.32805"
                           yFract="0.74976896"
                           z3="8.53487"
                           zFract="0.38410756"/>
                     <atom elementType="Zn"
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                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00456"
                           xFract="0.00054028"
                           y3="6.3117"
                           yFract="0.74783175"
                           z3="4.22394"
                           zFract="0.19009631"/>
                     <atom elementType="O"
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                     <bond atomRefs2="a19 a74" order="S"/>
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                     <bond atomRefs2="a21 a52" order="S"/>
                     <bond atomRefs2="a21 a64" order="S"/>
                     <bond atomRefs2="a22 a50" order="S"/>
                     <bond atomRefs2="a22 a67" order="S"/>
                     <bond atomRefs2="a22 a70" order="S"/>
                     <bond atomRefs2="a22 a64" order="S"/>
                     <bond atomRefs2="a22 a77" order="S"/>
                     <bond atomRefs2="a23 a43" order="S"/>
                     <bond atomRefs2="a24 a63" order="S"/>
                     <bond atomRefs2="a24 a65" order="S"/>
                     <bond atomRefs2="a25 a66" order="S"/>
                     <bond atomRefs2="a25 a42" order="S"/>
                     <bond atomRefs2="a25 a46" order="S"/>
                     <bond atomRefs2="a25 a49" order="S"/>
                     <bond atomRefs2="a26 a81" order="S"/>
                     <bond atomRefs2="a27 a75" order="S"/>
                     <bond atomRefs2="a27 a81" order="S"/>
                     <bond atomRefs2="a27 a80" order="S"/>
                     <bond atomRefs2="a28 a66" order="S"/>
                     <bond atomRefs2="a28 a62" order="S"/>
                     <bond atomRefs2="a28 a69" order="S"/>
                     <bond atomRefs2="a29 a68" order="S"/>
                     <bond atomRefs2="a30 a57" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a30 a47" order="S"/>
                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="1.98892"
                           xFract="0.23565403"
                           y3="6.3784"
                           yFract="0.7557346"
                           z3="10.20143"
                           zFract="0.45911026"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.47507"
                           xFract="0.76718839"
                           y3="4.19011"
                           yFract="0.49645853"
                           z3="8.50505"
                           zFract="0.38276553"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37683"
                           xFract="0.75554858"
                           y3="0.03311"
                           yFract="0.00392299"
                           z3="8.50573"
                           zFract="0.38279613"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09111"
                           xFract="0.24776185"
                           y3="0.04924"
                           yFract="0.00583412"
                           z3="8.59594"
                           zFract="0.38685599"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23074"
                           xFract="0.50127251"
                           y3="2.12746"
                           yFract="0.25206872"
                           z3="4.27221"
                           zFract="0.19226868"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.01938"
                           xFract="0.00229621"
                           y3="8.43284"
                           yFract="0.99915166"
                           z3="6.45961"
                           zFract="0.29071152"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34532"
                           xFract="0.75181517"
                           y3="2.11378"
                           yFract="0.25044787"
                           z3="6.4150"
                           zFract="0.28870387"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36253"
                           xFract="0.75385427"
                           y3="4.20246"
                           yFract="0.4979218"
                           z3="4.24937"
                           zFract="0.19124077"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20911"
                           xFract="0.49870972"
                           y3="8.43037"
                           yFract="0.998859"
                           z3="6.41828"
                           zFract="0.28885149"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10102"
                           xFract="0.24893602"
                           y3="4.19825"
                           yFract="0.49742299"
                           z3="4.24876"
                           zFract="0.19121332"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43816"
                           xFract="0.99978199"
                           y3="2.10664"
                           yFract="0.2496019"
                           z3="4.22263"
                           zFract="0.19003735"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00271"
                           xFract="0.00032109"
                           y3="4.23431"
                           yFract="0.5016955"
                           z3="6.46675"
                           zFract="0.29103285"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.34819"
                           xFract="0.98912204"
                           y3="6.33544"
                           yFract="0.75064455"
                           z3="8.85015"
                           zFract="0.39829658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.40357"
                           xFract="0.75871682"
                           y3="6.3325"
                           yFract="0.75029621"
                           z3="6.42849"
                           zFract="0.28931098"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40878"
                           xFract="0.99630095"
                           y3="2.08897"
                           yFract="0.24750829"
                           z3="8.81333"
                           zFract="0.39663951"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12322"
                           xFract="0.25156635"
                           y3="0.02537"
                           yFract="0.00300592"
                           z3="4.26082"
                           zFract="0.19175608"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36181"
                           xFract="0.75376896"
                           y3="0.02475"
                           yFract="0.00293246"
                           z3="4.27448"
                           zFract="0.19237084"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.02271"
                           xFract="0.23965758"
                           y3="4.14922"
                           yFract="0.49161374"
                           z3="8.65226"
                           zFract="0.38939064"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24802"
                           xFract="0.50331991"
                           y3="2.11803"
                           yFract="0.25095142"
                           z3="8.64164"
                           zFract="0.38891269"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24668"
                           xFract="0.50316114"
                           y3="6.33049"
                           yFract="0.75005806"
                           z3="4.26127"
                           zFract="0.19177633"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09838"
                           xFract="0.24862322"
                           y3="6.3301"
                           yFract="0.75001185"
                           z3="6.25215"
                           zFract="0.28137489"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.1940"
                           xFract="0.49691943"
                           y3="4.22701"
                           yFract="0.50083057"
                           z3="6.45214"
                           zFract="0.29037534"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07442"
                           xFract="0.24578436"
                           y3="2.12281"
                           yFract="0.25151777"
                           z3="6.45513"
                           zFract="0.2905099"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.34965"
                           xFract="0.51536137"
                           y3="6.32785"
                           yFract="0.74974526"
                           z3="8.5334"
                           zFract="0.3840414"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00639"
                           xFract="0.00075711"
                           y3="6.31189"
                           yFract="0.74785427"
                           z3="4.22363"
                           zFract="0.19008236"/>
                     <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="8.4156"
                           xFract="0.997109"
                           y3="2.15551"
                           yFract="0.25539218"
                           z3="6.25672"
                           zFract="0.28158056"/>
                     <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="2.1053"
                           xFract="0.24944313"
                           y3="0.01751"
                           yFract="0.00207464"
                           z3="6.53283"
                           zFract="0.29400675"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a47"
                           x3="0.0448"
                           xFract="0.00530806"
                           y3="0.07863"
                           yFract="0.00931635"
                           z3="4.27786"
                           zFract="0.19252295"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00048"
                           xFract="-0.00005687"
                           y3="0.1392"
                           yFract="0.01649289"
                           z3="8.55721"
                           zFract="0.38511296"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27287085"
                           y3="2.13344"
                           yFract="0.25277725"
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                           zFract="0.19085734"/>
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                           xFract="0.27032464"
                           y3="2.0691"
                           yFract="0.24515403"
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                           zFract="0.38972817"/>
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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="0.5032109"
                           y3="2.10742"
                           yFract="0.24969431"
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                           zFract="0.28461296"/>
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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="0.75147275"
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                           zFract="0.28979388"/>
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                           y3="0.0000"
                           yFract="0.0000"
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                           xFract="0.49891706"
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                           yFract="0.00394787"
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                           xFract="0.50028673"
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                           yFract="0.98392536"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.72901422"
                           y3="2.1520"
                           yFract="0.2549763"
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                           xFract="0.73499052"
                           y3="2.11455"
                           yFract="0.2505391"
                           z3="8.53064"
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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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                           x3="0.13246"
                           xFract="0.01569431"
                           y3="6.30454"
                           yFract="0.74698341"
                           z3="6.30665"
                           zFract="0.28382763"/>
                     <atom elementType="O"
                           id="a64"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="O"
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                           x3="2.02883"
                           xFract="0.2403827"
                           y3="4.22513"
                           yFract="0.50060782"
                           z3="6.60216"
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                           xFract="0.0000"
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                           yFract="0.5000"
                           z3="0.0000"
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                     <atom elementType="O"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
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               <molecule id="calculation.position.80">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           xFract="0.2356019"
                           y3="6.37804"
                           yFract="0.75569194"
                           z3="10.20156"
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                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
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                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           x3="6.47418"
                           xFract="0.76708294"
                           y3="4.19031"
                           yFract="0.49648223"
                           z3="8.50515"
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
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                           xFract="0.75550592"
                           y3="0.0331"
                           yFract="0.0039218"
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                           x3="2.09101"
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                           y3="0.04933"
                           yFract="0.00584479"
                           z3="8.59587"
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
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                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
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                     <atom elementType="Ni"
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                           x3="0.0000"
                           xFract="0.0000"
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                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="4.23201"
                           xFract="0.50142299"
                           y3="2.12735"
                           yFract="0.25205569"
                           z3="4.27215"
                           zFract="0.19226598"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.00234123"
                           y3="8.4328"
                           yFract="0.99914692"
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                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
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                           x3="6.34546"
                           xFract="0.75183175"
                           y3="2.11403"
                           yFract="0.25047749"
                           z3="6.41479"
                           zFract="0.28869442"/>
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                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
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                           x3="6.36272"
                           xFract="0.75387678"
                           y3="4.20263"
                           yFract="0.49794194"
                           z3="4.24915"
                           zFract="0.19123087"/>
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                           x3="4.20923"
                           xFract="0.49872393"
                           y3="8.43056"
                           yFract="0.99888152"
                           z3="6.41836"
                           zFract="0.28885509"/>
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                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
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                           zFract="0.09495005"/>
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                           x3="2.10106"
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                           y3="4.1985"
                           yFract="0.49745261"
                           z3="4.24847"
                           zFract="0.19120027"/>
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                           y3="2.10675"
                           yFract="0.24961493"
                           z3="4.22293"
                           zFract="0.19005086"/>
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                           xFract="0.00038981"
                           y3="4.23431"
                           yFract="0.5016955"
                           z3="6.46623"
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                           yFract="0.2500"
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                           yFract="0.75056517"
                           z3="8.8498"
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                           xFract="0.75869787"
                           y3="6.33261"
                           yFract="0.75030924"
                           z3="6.4292"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.99630806"
                           y3="2.08936"
                           yFract="0.2475545"
                           z3="8.81248"
                           zFract="0.39660126"/>
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                           x3="2.12334"
                           xFract="0.25158057"
                           y3="0.02527"
                           yFract="0.00299408"
                           z3="4.2607"
                           zFract="0.19175068"/>
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                           xFract="0.75379147"
                           y3="0.02477"
                           yFract="0.00293483"
                           z3="4.27392"
                           zFract="0.19234563"/>
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                           x3="2.02306"
                           xFract="0.23969905"
                           y3="4.14923"
                           yFract="0.49161493"
                           z3="8.65216"
                           zFract="0.38938614"/>
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                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.50333412"
                           y3="2.1174"
                           yFract="0.25087678"
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                           zFract="0.38891899"/>
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                           y3="6.33042"
                           yFract="0.75004976"
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                           xFract="0.24856991"
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                     <bond atomRefs2="a30 a47" order="S"/>
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                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
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                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="1.9900"
                           xFract="0.23578199"
                           y3="6.37888"
                           yFract="0.75579147"
                           z3="10.20352"
                           zFract="0.45920432"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.4745"
                           xFract="0.76712085"
                           y3="4.19019"
                           yFract="0.49646801"
                           z3="8.5052"
                           zFract="0.38277228"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3762"
                           xFract="0.75547393"
                           y3="0.03275"
                           yFract="0.00388033"
                           z3="8.50566"
                           zFract="0.38279298"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09217"
                           xFract="0.24788744"
                           y3="0.04962"
                           yFract="0.00587915"
                           z3="8.59599"
                           zFract="0.38685824"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23253"
                           xFract="0.5014846"
                           y3="2.12758"
                           yFract="0.25208294"
                           z3="4.27246"
                           zFract="0.19227993"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02016"
                           xFract="0.00238863"
                           y3="8.43298"
                           yFract="0.99916825"
                           z3="6.4593"
                           zFract="0.29069757"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34568"
                           xFract="0.75185782"
                           y3="2.11441"
                           yFract="0.25052251"
                           z3="6.41563"
                           zFract="0.28873222"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36245"
                           xFract="0.75384479"
                           y3="4.20353"
                           yFract="0.49804858"
                           z3="4.24927"
                           zFract="0.19123627"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20929"
                           xFract="0.49873104"
                           y3="8.43067"
                           yFract="0.99889455"
                           z3="6.41882"
                           zFract="0.28887579"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10117"
                           xFract="0.24895379"
                           y3="4.1984"
                           yFract="0.49744076"
                           z3="4.2487"
                           zFract="0.19121062"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43837"
                           xFract="0.99980687"
                           y3="2.10677"
                           yFract="0.2496173"
                           z3="4.22344"
                           zFract="0.19007381"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00345"
                           xFract="0.00040877"
                           y3="4.23401"
                           yFract="0.50165995"
                           z3="6.46677"
                           zFract="0.29103375"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.34822"
                           xFract="0.98912559"
                           y3="6.33631"
                           yFract="0.75074763"
                           z3="8.85065"
                           zFract="0.39831908"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.40381"
                           xFract="0.75874526"
                           y3="6.33261"
                           yFract="0.75030924"
                           z3="6.4295"
                           zFract="0.28935644"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40883"
                           xFract="0.99630687"
                           y3="2.08846"
                           yFract="0.24744787"
                           z3="8.81402"
                           zFract="0.39667057"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12342"
                           xFract="0.25159005"
                           y3="0.0256"
                           yFract="0.00303318"
                           z3="4.26084"
                           zFract="0.19175698"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36163"
                           xFract="0.75374763"
                           y3="0.02429"
                           yFract="0.00287796"
                           z3="4.27389"
                           zFract="0.19234428"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.0228"
                           xFract="0.23966825"
                           y3="4.14939"
                           yFract="0.49163389"
                           z3="8.65429"
                           zFract="0.389482"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.2479"
                           xFract="0.50330569"
                           y3="2.11898"
                           yFract="0.25106398"
                           z3="8.64184"
                           zFract="0.38892169"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24792"
                           xFract="0.50330806"
                           y3="6.33011"
                           yFract="0.75001303"
                           z3="4.26054"
                           zFract="0.19174347"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.0983"
                           xFract="0.24861374"
                           y3="6.3301"
                           yFract="0.75001185"
                           z3="6.25224"
                           zFract="0.28137894"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19401"
                           xFract="0.49692062"
                           y3="4.22646"
                           yFract="0.5007654"
                           z3="6.45292"
                           zFract="0.29041044"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.0742"
                           xFract="0.24575829"
                           y3="2.1224"
                           yFract="0.25146919"
                           z3="6.4559"
                           zFract="0.29054455"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.3504"
                           xFract="0.51545024"
                           y3="6.32792"
                           yFract="0.74975355"
                           z3="8.53385"
                           zFract="0.38406166"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00653"
                           xFract="0.0007737"
                           y3="6.3117"
                           yFract="0.74783175"
                           z3="4.22349"
                           zFract="0.19007606"/>
                     <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="8.41577"
                           xFract="0.99712915"
                           y3="2.15577"
                           yFract="0.25542299"
                           z3="6.25604"
                           zFract="0.28154995"/>
                     <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="2.10456"
                           xFract="0.24935545"
                           y3="0.01847"
                           yFract="0.00218839"
                           z3="6.5326"
                           zFract="0.2939964"/>
                     <atom elementType="O"
                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.0448"
                           xFract="0.00530806"
                           y3="0.07836"
                           yFract="0.00928436"
                           z3="4.27831"
                           zFract="0.1925432"/>
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                           id="a48"
                           x3="-0.00066"
                           xFract="-0.0000782"
                           y3="0.13883"
                           yFract="0.01644905"
                           z3="8.55779"
                           zFract="0.38513906"/>
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                           xFract="0.2500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.27274645"
                           y3="2.13366"
                           yFract="0.25280332"
                           z3="4.24176"
                           zFract="0.19089829"/>
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                           xFract="0.27027844"
                           y3="2.06846"
                           yFract="0.2450782"
                           z3="8.65991"
                           zFract="0.38973492"/>
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                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.50297275"
                           y3="2.10777"
                           yFract="0.24973578"
                           z3="6.32357"
                           zFract="0.28458911"/>
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                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
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                           xFract="0.75146919"
                           y3="0.02206"
                           yFract="0.00261374"
                           z3="6.43996"
                           zFract="0.28982718"/>
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                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           xFract="0.49883768"
                           y3="0.03415"
                           yFract="0.00404621"
                           z3="4.27186"
                           zFract="0.19225293"/>
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                           xFract="0.50032938"
                           y3="8.30422"
                           yFract="0.98391232"
                           z3="8.56037"
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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="6.15173"
                           xFract="0.72887796"
                           y3="2.15162"
                           yFract="0.25493128"
                           z3="4.26598"
                           zFract="0.1919883"/>
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                           id="a61"
                           x3="6.20399"
                           xFract="0.73506991"
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                  <formula concise="HCu10Mg10Ni10O40Zn10">
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               <molecule id="calculation.position.83">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                           y3="4.19017"
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                           yFract="0.00588507"
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                           z3="4.27253"
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                           yFract="0.9988981"
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                           yFract="0.24742654"
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                     <bond atomRefs2="a38 a50" order="S"/>
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                     <bond atomRefs2="a40 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.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="1.99228"
                           xFract="0.23605213"
                           y3="6.38036"
                           yFract="0.75596682"
                           z3="10.2014"
                           zFract="0.45910891"/>
                     <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"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.47495"
                           xFract="0.76717417"
                           y3="4.19002"
                           yFract="0.49644787"
                           z3="8.50523"
                           zFract="0.38277363"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.3756"
                           xFract="0.75540284"
                           y3="0.03222"
                           yFract="0.00381754"
                           z3="8.50626"
                           zFract="0.38281998"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09425"
                           xFract="0.24813389"
                           y3="0.05014"
                           yFract="0.00594076"
                           z3="8.59615"
                           zFract="0.38686544"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.2335"
                           xFract="0.50159953"
                           y3="2.12798"
                           yFract="0.25213033"
                           z3="4.2731"
                           zFract="0.19230873"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02096"
                           xFract="0.00248341"
                           y3="8.4333"
                           yFract="0.99920616"
                           z3="6.45905"
                           zFract="0.29068632"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34608"
                           xFract="0.75190521"
                           y3="2.11508"
                           yFract="0.2506019"
                           z3="6.41715"
                           zFract="0.28880063"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36202"
                           xFract="0.75379384"
                           y3="4.20513"
                           yFract="0.49823815"
                           z3="4.24949"
                           zFract="0.19124617"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20938"
                           xFract="0.49874171"
                           y3="8.43094"
                           yFract="0.99892654"
                           z3="6.41971"
                           zFract="0.28891584"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10135"
                           xFract="0.24897512"
                           y3="4.19824"
                           yFract="0.4974218"
                           z3="4.24915"
                           zFract="0.19123087"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43879"
                           xFract="0.99985664"
                           y3="2.10683"
                           yFract="0.24962441"
                           z3="4.22439"
                           zFract="0.19011656"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00377"
                           xFract="0.00044668"
                           y3="4.23351"
                           yFract="0.50160071"
                           z3="6.46774"
                           zFract="0.29107741"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.34807"
                           xFract="0.98910782"
                           y3="6.33927"
                           yFract="0.75109834"
                           z3="8.8522"
                           zFract="0.39838884"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.40461"
                           xFract="0.75884005"
                           y3="6.33257"
                           yFract="0.7503045"
                           z3="6.43006"
                           zFract="0.28938164"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40887"
                           xFract="0.99631161"
                           y3="2.08673"
                           yFract="0.24724289"
                           z3="8.81701"
                           zFract="0.39680513"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12355"
                           xFract="0.25160545"
                           y3="0.02623"
                           yFract="0.00310782"
                           z3="4.26114"
                           zFract="0.19177048"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36102"
                           xFract="0.75367536"
                           y3="0.02337"
                           yFract="0.00276896"
                           z3="4.27373"
                           zFract="0.19233708"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.02233"
                           xFract="0.23961256"
                           y3="4.14968"
                           yFract="0.49166825"
                           z3="8.65829"
                           zFract="0.38966202"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24763"
                           xFract="0.5032737"
                           y3="2.12196"
                           yFract="0.25141706"
                           z3="8.64202"
                           zFract="0.38892979"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24884"
                           xFract="0.50341706"
                           y3="6.32952"
                           yFract="0.74994313"
                           z3="4.25969"
                           zFract="0.19170522"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09866"
                           xFract="0.2486564"
                           y3="6.32985"
                           yFract="0.74998223"
                           z3="6.25384"
                           zFract="0.28145095"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19306"
                           xFract="0.49680806"
                           y3="4.22549"
                           yFract="0.50065047"
                           z3="6.45505"
                           zFract="0.2905063"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07347"
                           xFract="0.2456718"
                           y3="2.12192"
                           yFract="0.25141232"
                           z3="6.45811"
                           zFract="0.29064401"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.35214"
                           xFract="0.5156564"
                           y3="6.32789"
                           yFract="0.74975"
                           z3="8.53398"
                           zFract="0.38406751"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.0076"
                           xFract="0.00090047"
                           y3="6.31141"
                           yFract="0.74779739"
                           z3="4.22311"
                           zFract="0.19005896"/>
                     <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="8.41609"
                           xFract="0.99716706"
                           y3="2.1554"
                           yFract="0.25537915"
                           z3="6.25485"
                           zFract="0.2814964"/>
                     <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="2.10315"
                           xFract="0.24918839"
                           y3="0.01967"
                           yFract="0.00233057"
                           z3="6.53234"
                           zFract="0.2939847"/>
                     <atom elementType="O"
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           id="a47"
                           x3="0.04544"
                           xFract="0.00538389"
                           y3="0.07776"
                           yFract="0.00921327"
                           z3="4.27769"
                           zFract="0.1925153"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00051"
                           xFract="-0.00006043"
                           y3="0.1376"
                           yFract="0.01630332"
                           z3="8.55972"
                           zFract="0.38522592"/>
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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="2.30142"
                           xFract="0.27268009"
                           y3="2.13515"
                           yFract="0.25297986"
                           z3="4.24339"
                           zFract="0.19097165"/>
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                           xFract="0.27020379"
                           y3="2.06721"
                           yFract="0.24493009"
                           z3="8.6619"
                           zFract="0.38982448"/>
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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="4.24191"
                           xFract="0.50259597"
                           y3="2.10821"
                           yFract="0.24978791"
                           z3="6.32365"
                           zFract="0.28459271"/>
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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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                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCu10Mg10Ni10O40Zn10">
                     <atomArray count="1 10 10 10 40 10" elementType="H Cu Mg Ni O Zn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2759.510000000007</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="H"
                           id="a1"
                           x3="1.99326"
                           xFract="0.23616825"
                           y3="6.3810"
                           yFract="0.75604265"
                           z3="10.20049"
                           zFract="0.45906796"/>
                     <atom elementType="Ni"
                           id="a2"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a3"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.47514"
                           xFract="0.76719668"
                           y3="4.18994"
                           yFract="0.49643839"
                           z3="8.50525"
                           zFract="0.38277453"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37535"
                           xFract="0.75537322"
                           y3="0.03198"
                           yFract="0.0037891"
                           z3="8.50653"
                           zFract="0.38283213"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09515"
                           xFract="0.24824052"
                           y3="0.05037"
                           yFract="0.00596801"
                           z3="8.59622"
                           zFract="0.38686859"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23392"
                           xFract="0.50164929"
                           y3="2.12815"
                           yFract="0.25215047"
                           z3="4.27338"
                           zFract="0.19232133"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02131"
                           xFract="0.00252488"
                           y3="8.43343"
                           yFract="0.99922156"
                           z3="6.45894"
                           zFract="0.29068137"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34626"
                           xFract="0.75192654"
                           y3="2.11536"
                           yFract="0.25063507"
                           z3="6.41781"
                           zFract="0.28883033"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36183"
                           xFract="0.75377133"
                           y3="4.20581"
                           yFract="0.49831872"
                           z3="4.24958"
                           zFract="0.19125023"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.20942"
                           xFract="0.49874645"
                           y3="8.43105"
                           yFract="0.99893957"
                           z3="6.42009"
                           zFract="0.28893294"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.10143"
                           xFract="0.2489846"
                           y3="4.19816"
                           yFract="0.49741232"
                           z3="4.24934"
                           zFract="0.19123942"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43896"
                           xFract="0.99987678"
                           y3="2.10685"
                           yFract="0.24962678"
                           z3="4.22479"
                           zFract="0.19013456"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.0039"
                           xFract="0.00046209"
                           y3="4.2333"
                           yFract="0.50157583"
                           z3="6.46816"
                           zFract="0.29109631"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.34801"
                           xFract="0.98910071"
                           y3="6.34054"
                           yFract="0.75124882"
                           z3="8.85286"
                           zFract="0.39841854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.40495"
                           xFract="0.75888033"
                           y3="6.33255"
                           yFract="0.75030213"
                           z3="6.43031"
                           zFract="0.28939289"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40888"
                           xFract="0.9963128"
                           y3="2.08599"
                           yFract="0.24715521"
                           z3="8.81829"
                           zFract="0.39686274"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.1236"
                           xFract="0.25161137"
                           y3="0.0265"
                           yFract="0.00313981"
                           z3="4.26127"
                           zFract="0.19177633"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36076"
                           xFract="0.75364455"
                           y3="0.02297"
                           yFract="0.00272156"
                           z3="4.27366"
                           zFract="0.19233393"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.02213"
                           xFract="0.23958886"
                           y3="4.1498"
                           yFract="0.49168246"
                           z3="8.66001"
                           zFract="0.38973942"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24751"
                           xFract="0.50325948"
                           y3="2.12324"
                           yFract="0.25156872"
                           z3="8.6421"
                           zFract="0.38893339"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24924"
                           xFract="0.50346445"
                           y3="6.32926"
                           yFract="0.74991232"
                           z3="4.25933"
                           zFract="0.19168902"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09882"
                           xFract="0.24867536"
                           y3="6.32974"
                           yFract="0.74996919"
                           z3="6.25453"
                           zFract="0.281482"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19265"
                           xFract="0.49675948"
                           y3="4.22507"
                           yFract="0.50060071"
                           z3="6.45597"
                           zFract="0.2905477"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07316"
                           xFract="0.24563507"
                           y3="2.12171"
                           yFract="0.25138744"
                           z3="6.45905"
                           zFract="0.29068632"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.35289"
                           xFract="0.51574526"
                           y3="6.32787"
                           yFract="0.74974763"
                           z3="8.53403"
                           zFract="0.38406976"/>
                     <atom elementType="Zn"
                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00806"
                           xFract="0.00095498"
                           y3="6.31128"
                           yFract="0.74778199"
                           z3="4.22295"
                           zFract="0.19005176"/>
                     <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="8.41622"
                           xFract="0.99718246"
                           y3="2.15525"
                           yFract="0.25536137"
                           z3="6.25435"
                           zFract="0.2814739"/>
                     <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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                           xFract="0.2491173"
                           y3="0.02018"
                           yFract="0.002391"
                           z3="6.53223"
                           zFract="0.29397975"/>
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                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
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                           x3="0.04571"
                           xFract="0.00541588"
                           y3="0.07751"
                           yFract="0.00918365"
                           z3="4.27742"
                           zFract="0.19250315"/>
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                           x3="-0.00045"
                           xFract="-0.00005332"
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                           yFract="0.01624052"
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                           zFract="0.38526328"/>
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                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
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                     <bond atomRefs2="a40 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.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">8.44</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">22.22</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</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="1.99287"
                           xFract="0.23612204"
                           y3="6.38074"
                           yFract="0.75601185"
                           z3="10.20086"
                           zFract="0.45908461"/>
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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="2.1100"
                           xFract="0.2500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a4"
                           x3="6.47507"
                           xFract="0.76718839"
                           y3="4.18997"
                           yFract="0.49644194"
                           z3="8.50524"
                           zFract="0.38277408"/>
                     <atom elementType="Ni"
                           id="a5"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a6"
                           x3="6.37545"
                           xFract="0.75538507"
                           y3="0.03208"
                           yFract="0.00380095"
                           z3="8.50642"
                           zFract="0.38282718"/>
                     <atom elementType="Ni"
                           id="a7"
                           x3="2.09479"
                           xFract="0.24819787"
                           y3="0.05028"
                           yFract="0.00595735"
                           z3="8.59619"
                           zFract="0.38686724"/>
                     <atom elementType="Ni"
                           id="a8"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Ni"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Ni"
                           id="a11"
                           x3="4.23375"
                           xFract="0.50162915"
                           y3="2.12809"
                           yFract="0.25214336"
                           z3="4.27327"
                           zFract="0.19231638"/>
                     <atom elementType="Mg"
                           id="a12"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <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="0.02117"
                           xFract="0.00250829"
                           y3="8.43338"
                           yFract="0.99921564"
                           z3="6.45899"
                           zFract="0.29068362"/>
                     <atom elementType="Mg"
                           id="a15"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a16"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Mg"
                           id="a17"
                           x3="6.34619"
                           xFract="0.75191825"
                           y3="2.11525"
                           yFract="0.25062204"
                           z3="6.41755"
                           zFract="0.28881863"/>
                     <atom elementType="Mg"
                           id="a18"
                           x3="2.1100"
                           xFract="0.2500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Mg"
                           id="a19"
                           x3="6.36191"
                           xFract="0.75378081"
                           y3="4.20554"
                           yFract="0.49828673"
                           z3="4.24954"
                           zFract="0.19124842"/>
                     <atom elementType="Mg"
                           id="a20"
                           x3="4.2094"
                           xFract="0.49874408"
                           y3="8.43101"
                           yFract="0.99893483"
                           z3="6.41994"
                           zFract="0.28892619"/>
                     <atom elementType="Mg"
                           id="a21"
                           x3="4.2200"
                           xFract="0.5000"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="2.1014"
                           xFract="0.24898104"
                           y3="4.19819"
                           yFract="0.49741588"
                           z3="4.24926"
                           zFract="0.19123582"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.43889"
                           xFract="0.99986848"
                           y3="2.10684"
                           yFract="0.24962559"
                           z3="4.22463"
                           zFract="0.19012736"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="0.00385"
                           xFract="0.00045616"
                           y3="4.23339"
                           yFract="0.50158649"
                           z3="6.46799"
                           zFract="0.29108866"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="2.1100"
                           yFract="0.2500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.34803"
                           xFract="0.98910308"
                           y3="6.34003"
                           yFract="0.75118839"
                           z3="8.85259"
                           zFract="0.39840639"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.40481"
                           xFract="0.75886374"
                           y3="6.33256"
                           yFract="0.75030332"
                           z3="6.43021"
                           zFract="0.28938839"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="8.40888"
                           xFract="0.9963128"
                           y3="2.08628"
                           yFract="0.24718957"
                           z3="8.81778"
                           zFract="0.39683978"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="2.12358"
                           xFract="0.251609"
                           y3="0.02639"
                           yFract="0.00312678"
                           z3="4.26122"
                           zFract="0.19177408"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="6.36086"
                           xFract="0.7536564"
                           y3="0.02313"
                           yFract="0.00274052"
                           z3="4.27369"
                           zFract="0.19233528"/>
                     <atom elementType="Zn"
                           id="a32"
                           x3="2.02221"
                           xFract="0.23959834"
                           y3="4.14975"
                           yFract="0.49167654"
                           z3="8.65932"
                           zFract="0.38970837"/>
                     <atom elementType="Zn"
                           id="a33"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="4.2200"
                           yFract="0.5000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Zn"
                           id="a34"
                           x3="4.24756"
                           xFract="0.5032654"
                           y3="2.12273"
                           yFract="0.25150829"
                           z3="8.64207"
                           zFract="0.38893204"/>
                     <atom elementType="Zn"
                           id="a35"
                           x3="4.24908"
                           xFract="0.5034455"
                           y3="6.32937"
                           yFract="0.74992536"
                           z3="4.25947"
                           zFract="0.19169532"/>
                     <atom elementType="Zn"
                           id="a36"
                           x3="2.09876"
                           xFract="0.24866825"
                           y3="6.32978"
                           yFract="0.74997393"
                           z3="6.25425"
                           zFract="0.2814694"/>
                     <atom elementType="Zn"
                           id="a37"
                           x3="4.19281"
                           xFract="0.49677844"
                           y3="4.22524"
                           yFract="0.50062085"
                           z3="6.4556"
                           zFract="0.29053105"/>
                     <atom elementType="Zn"
                           id="a38"
                           x3="2.07329"
                           xFract="0.24565047"
                           y3="2.1218"
                           yFract="0.2513981"
                           z3="6.45867"
                           zFract="0.29066922"/>
                     <atom elementType="Zn"
                           id="a39"
                           x3="4.35259"
                           xFract="0.51570972"
                           y3="6.32788"
                           yFract="0.74974882"
                           z3="8.53401"
                           zFract="0.38406886"/>
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                           id="a40"
                           x3="6.3300"
                           xFract="0.7500"
                           y3="6.3300"
                           yFract="0.7500"
                           z3="2.10979"
                           zFract="0.09495005"/>
                     <atom elementType="Zn"
                           id="a41"
                           x3="0.00787"
                           xFract="0.00093246"
                           y3="6.31133"
                           yFract="0.74778791"
                           z3="4.22302"
                           zFract="0.19005491"/>
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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="8.41617"
                           xFract="0.99717654"
                           y3="2.15531"
                           yFract="0.25536848"
                           z3="6.25455"
                           zFract="0.2814829"/>
                     <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="2.10279"
                           xFract="0.24914573"
                           y3="0.01998"
                           yFract="0.0023673"
                           z3="6.53227"
                           zFract="0.29398155"/>
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                           id="a46"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
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                           x3="0.0456"
                           xFract="0.00540284"
                           y3="0.07761"
                           yFract="0.0091955"
                           z3="4.27753"
                           zFract="0.1925081"/>
                     <atom elementType="O"
                           id="a48"
                           x3="-0.00048"
                           xFract="-0.00005687"
                           y3="0.13728"
                           yFract="0.0162654"
                           z3="8.56022"
                           zFract="0.38524842"/>
                     <atom elementType="O"
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                           x3="2.1100"
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                     <bond atomRefs2="a30 a44" order="S"/>
                     <bond atomRefs2="a30 a50" order="S"/>
                     <bond atomRefs2="a31 a55" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a31 a60" order="S"/>
                     <bond atomRefs2="a31 a57" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a32 a78" order="S"/>
                     <bond atomRefs2="a32 a65" order="S"/>
                     <bond atomRefs2="a33 a79" order="S"/>
                     <bond atomRefs2="a33 a74" order="S"/>
                     <bond atomRefs2="a33 a76" order="S"/>
                     <bond atomRefs2="a33 a59" order="S"/>
                     <bond atomRefs2="a34 a61" order="S"/>
                     <bond atomRefs2="a34 a51" order="S"/>
                     <bond atomRefs2="a34 a78" order="S"/>
                     <bond atomRefs2="a35 a77" order="S"/>
                     <bond atomRefs2="a35 a80" order="S"/>
                     <bond atomRefs2="a35 a72" order="S"/>
                     <bond atomRefs2="a35 a70" order="S"/>
                     <bond atomRefs2="a35 a73" order="S"/>
                     <bond atomRefs2="a36 a73" order="S"/>
                     <bond atomRefs2="a36 a65" order="S"/>
                     <bond atomRefs2="a36 a63" order="S"/>
                     <bond atomRefs2="a36 a70" order="S"/>
                     <bond atomRefs2="a37 a78" order="S"/>
                     <bond atomRefs2="a37 a65" order="S"/>
                     <bond atomRefs2="a37 a73" order="S"/>
                     <bond atomRefs2="a37 a77" order="S"/>
                     <bond atomRefs2="a37 a75" order="S"/>
                     <bond atomRefs2="a37 a53" order="S"/>
                     <bond atomRefs2="a38 a51" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
                     <bond atomRefs2="a38 a50" order="S"/>
                     <bond atomRefs2="a38 a65" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a81" order="S"/>
                     <bond atomRefs2="a39 a78" order="S"/>
                     <bond atomRefs2="a39 a73" order="S"/>
                     <bond atomRefs2="a40 a79" order="S"/>
                     <bond atomRefs2="a40 a74" order="S"/>
                     <bond atomRefs2="a40 a72" order="S"/>
                     <bond atomRefs2="a40 a80" order="S"/>
                     <bond atomRefs2="a41 a62" order="S"/>
                     <bond atomRefs2="a41 a70" order="S"/>
                     <bond atomRefs2="a41 a63" order="S"/>
                     <bond atomRefs2="a41 a67" 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 -0.001 0.004 0.008 0.010 0.012 0.008 0.004 0.005 0.005 0.002 0.001 0.001 -0.000 0.004 0.003 0.001 -0.001 0.000 -0.001 0.001 -0.002 0.003 0.003 0.009 -0.004 -0.001 -0.005 0.023 -0.002 0.001 0.009 0.014 0.004 0.004 0.000 -0.003 -0.000 -0.003 0.003 -0.001 0.013 -0.005 0.005 0.003 0.009 0.001 0.011 0.006 0.003 0.009 0.013 0.004 0.013 0.006 0.007 0.003 0.008 0.011 0.007 0.014 0.010 -0.004 0.008 -0.003 0.009 0.005 0.008 0.006 0.002 0.005 0.001 -0.000 0.010 0.005 0.008 0.007 0.003 0.007 0.004 0.014</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="81">0.001 -0.002 0.012 0.015 0.008 0.021 0.021 0.009 0.006 0.005 0.003 0.002 0.002 -0.001 0.005 0.004 0.002 -0.000 0.004 -0.001 0.002 0.003 0.003 0.003 0.004 -0.001 -0.002 -0.005 0.000 0.002 0.005 0.010 0.012 0.006 0.005 0.001 -0.005 -0.000 0.003 0.006 -0.004 0.088 -0.144 0.066 0.091 0.132 -0.055 0.145 0.043 0.038 0.100 0.159 0.065 0.205 0.129 0.081 0.006 0.091 0.124 0.063 0.141 0.082 -0.068 0.183 -0.059 0.113 0.056 0.171 0.080 0.048 0.044 0.018 0.002 0.126 0.078 0.081 0.091 0.043 0.085 0.086 0.225</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="81">0.000 1.532 1.432 1.475 1.241 1.409 1.405 1.440 1.517 1.486 0.890 0.001 0.001 -0.001 0.001 0.001 0.001 -0.000 0.002 -0.000 0.001 0.379 -0.449 -0.492 -0.240 0.326 0.534 0.302 0.290 -0.028 -0.031 0.006 0.008 0.009 0.006 0.002 -0.009 0.000 0.007 0.013 -0.010 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="81">0.001 1.529 1.447 1.498 1.259 1.441 1.433 1.453 1.528 1.496 0.895 0.004 0.004 -0.002 0.011 0.008 0.004 -0.001 0.006 -0.002 0.004 0.380 -0.443 -0.487 -0.227 0.322 0.531 0.292 0.313 -0.027 -0.025 0.025 0.034 0.019 0.015 0.003 -0.017 -0.000 0.007 0.022 -0.015 0.101 -0.149 0.071 0.094 0.141 -0.055 0.156 0.049 0.041 0.109 0.172 0.069 0.218 0.134 0.088 0.009 0.099 0.135 0.069 0.154 0.092 -0.072 0.191 -0.062 0.122 0.060 0.179 0.086 0.050 0.049 0.019 0.002 0.136 0.083 0.089 0.097 0.047 0.092 0.090 0.240</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.364</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">3.211</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">14.456</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">18.031</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.46803516</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-426.46281048</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-426.46542282</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.4623</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3551646E-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="1.99291"
                        xFract="0.23612678"
                        y3="6.38085"
                        yFract="0.75602488"
                        z3="10.19977"
                        zFract="0.45903555"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.47525"
                        xFract="0.76720972"
                        y3="4.18995"
                        yFract="0.49643957"
                        z3="8.50523"
                        zFract="0.38277363"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="6.37541"
                        xFract="0.75538033"
                        y3="0.03209"
                        yFract="0.00380213"
                        z3="8.50643"
                        zFract="0.38282763"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="2.09486"
                        xFract="0.24820616"
                        y3="0.05023"
                        yFract="0.00595142"
                        z3="8.59622"
                        zFract="0.38686859"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="4.23348"
                        xFract="0.50159716"
                        y3="2.12807"
                        yFract="0.252141"
                        z3="4.27333"
                        zFract="0.19231908"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <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="0.0211"
                        xFract="0.0025"
                        y3="8.43336"
                        yFract="0.99921327"
                        z3="6.45902"
                        zFract="0.29068497"/>
                  <atom elementType="Mg"
                        id="a15"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a16"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Mg"
                        id="a17"
                        x3="6.34613"
                        xFract="0.75191114"
                        y3="2.11512"
                        yFract="0.25060664"
                        z3="6.41753"
                        zFract="0.28881773"/>
                  <atom elementType="Mg"
                        id="a18"
                        x3="2.1100"
                        xFract="0.2500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Mg"
                        id="a19"
                        x3="6.3619"
                        xFract="0.75377962"
                        y3="4.20538"
                        yFract="0.49826777"
                        z3="4.24959"
                        zFract="0.19125068"/>
                  <atom elementType="Mg"
                        id="a20"
                        x3="4.20935"
                        xFract="0.49873815"
                        y3="8.43103"
                        yFract="0.9989372"
                        z3="6.41994"
                        zFract="0.28892619"/>
                  <atom elementType="Mg"
                        id="a21"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.10137"
                        xFract="0.24897749"
                        y3="4.19814"
                        yFract="0.49740995"
                        z3="4.24931"
                        zFract="0.19123807"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.43889"
                        xFract="0.99986848"
                        y3="2.10681"
                        yFract="0.24962204"
                        z3="4.22456"
                        zFract="0.19012421"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="0.0037"
                        xFract="0.00043839"
                        y3="4.23343"
                        yFract="0.50159123"
                        z3="6.46802"
                        zFract="0.29109001"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.1100"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.34799"
                        xFract="0.98909834"
                        y3="6.34027"
                        yFract="0.75121682"
                        z3="8.85267"
                        zFract="0.39840999"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.40485"
                        xFract="0.75886848"
                        y3="6.33248"
                        yFract="0.75029384"
                        z3="6.43006"
                        zFract="0.28938164"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="8.40891"
                        xFract="0.99631635"
                        y3="2.08612"
                        yFract="0.24717062"
                        z3="8.81801"
                        zFract="0.39685014"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.12353"
                        xFract="0.25160308"
                        y3="0.02641"
                        yFract="0.00312915"
                        z3="4.26127"
                        zFract="0.19177633"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.36087"
                        xFract="0.75365758"
                        y3="0.02311"
                        yFract="0.00273815"
                        z3="4.27371"
                        zFract="0.19233618"/>
                  <atom elementType="Zn"
                        id="a32"
                        x3="2.02213"
                        xFract="0.23958886"
                        y3="4.14976"
                        yFract="0.49167773"
                        z3="8.65942"
                        zFract="0.38971287"/>
                  <atom elementType="Zn"
                        id="a33"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="4.2200"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Zn"
                        id="a34"
                        x3="4.24765"
                        xFract="0.50327607"
                        y3="2.12287"
                        yFract="0.25152488"
                        z3="8.64211"
                        zFract="0.38893384"/>
                  <atom elementType="Zn"
                        id="a35"
                        x3="4.24901"
                        xFract="0.5034372"
                        y3="6.32936"
                        yFract="0.74992417"
                        z3="4.25952"
                        zFract="0.19169757"/>
                  <atom elementType="Zn"
                        id="a36"
                        x3="2.09853"
                        xFract="0.248641"
                        y3="6.32975"
                        yFract="0.74997038"
                        z3="6.25433"
                        zFract="0.281473"/>
                  <atom elementType="Zn"
                        id="a37"
                        x3="4.19272"
                        xFract="0.49676777"
                        y3="4.22526"
                        yFract="0.50062322"
                        z3="6.45563"
                        zFract="0.2905324"/>
                  <atom elementType="Zn"
                        id="a38"
                        x3="2.07322"
                        xFract="0.24564218"
                        y3="2.12184"
                        yFract="0.25140284"
                        z3="6.45879"
                        zFract="0.29067462"/>
                  <atom elementType="Zn"
                        id="a39"
                        x3="4.35273"
                        xFract="0.5157263"
                        y3="6.32778"
                        yFract="0.74973697"
                        z3="8.53395"
                        zFract="0.38406616"/>
                  <atom elementType="Zn"
                        id="a40"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="6.3300"
                        yFract="0.7500"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="Zn"
                        id="a41"
                        x3="0.00785"
                        xFract="0.00093009"
                        y3="6.31131"
                        yFract="0.74778555"
                        z3="4.22301"
                        zFract="0.19005446"/>
                  <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="8.41603"
                        xFract="0.99715995"
                        y3="2.15526"
                        yFract="0.25536256"
                        z3="6.2546"
                        zFract="0.28148515"/>
                  <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="2.1029"
                        xFract="0.24915877"
                        y3="0.01979"
                        yFract="0.00234479"
                        z3="6.53231"
                        zFract="0.29398335"/>
                  <atom elementType="O"
                        id="a46"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a47"
                        x3="0.04567"
                        xFract="0.00541114"
                        y3="0.07766"
                        yFract="0.00920142"
                        z3="4.27748"
                        zFract="0.19250585"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-0.00047"
                        xFract="-0.00005569"
                        y3="0.13716"
                        yFract="0.01625118"
                        z3="8.5603"
                        zFract="0.38525203"/>
                  <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="2.30138"
                        xFract="0.27267536"
                        y3="2.13564"
                        yFract="0.25303791"
                        z3="4.24374"
                        zFract="0.1909874"/>
                  <atom elementType="O"
                        id="a51"
                        x3="2.28041"
                        xFract="0.27019076"
                        y3="2.06697"
                        yFract="0.24490166"
                        z3="8.66258"
                        zFract="0.38985509"/>
                  <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="4.24127"
                        xFract="0.50252014"
                        y3="2.10825"
                        yFract="0.24979265"
                        z3="6.32393"
                        zFract="0.28460531"/>
                  <atom elementType="O"
                        id="a54"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.10979"
                        zFract="0.09495005"/>
                  <atom elementType="O"
                        id="a55"
                        x3="6.34234"
                        xFract="0.75146209"
                        y3="0.01926"
                        yFract="0.00228199"
                        z3="6.44189"
                        zFract="0.28991404"/>
                  <atom elementType="O"
                        id="a56"
                        x3="4.2200"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.20751"
                        xFract="0.49852014"
                        y3="0.03632"
                        yFract="0.00430332"
                        z3="4.27348"
                        zFract="0.19232583"/>
                  <atom elementType="O"
                        id="a58"
                        x3="4.22301"
                        xFract="0.50035664"
                        y3="8.30328"
                        yFract="0.98380095"
                        z3="8.5595"
                        zFract="0.38521602"/>
                  <atom elementType="O"
                        id="a59"
                        x3="6.3300"
                        xFract="0.7500"
                        y3="2.1100"
                        yFract="0.2500"
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   </module>
</module>
